argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we17661.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 117443 ######################## # # NWChemJobId: 602f66c73728996f940b6561 # # NWChem Input Generation (tnt_submit5) - The current time is Thu Feb 18 23:20:34 2021 # - adding tag osmiles:[Sc+]:osmiles to input deck. # # - pubchem_synonyms = ['7440-20-2', 'Sc', 'Scandium', 'UNII-YUJ4U1EW7R', 'YUJ4U1EW7R', 'Scandium Nanofoil', 'MFCD00016323', 'escandio', 'Skandium', 'scandium atom', 'Scandium powder', 'Scandium ingot', 'Scandium Nanorods', 'Scandium Nanoprisms', 'EINECS # # - queue_number = 117443 # - mformula = Sc1 # - name = [Sc+] # - smiles = [Sc+] # - csmiles = [Sc+] # - InChI = InChI=1S/Sc/q+1 # - InChIKey = MHBCCBGBYYHDBC-UHFFFAOYSA-N # - pubchem_cid = 23952 # - pubchem_smiles = [Sc] # - pubchem_iupac = scandium # - pubchem_synonym0 = 7440-20-2 # - theory = dft # - pspw4 = False # - paw = False # - xc = m06-2x # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = m06-2x # - basis_property = default # - basisHZ_property = default # - type = ovcb # - solvation_type = COSMO # - charge = 1 # - mult = 3 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # # # # # # # # # # # # # # # # # # # # # # # # + # Sc # # # # # title "swnc: ovcb theory=dft xc=m06-2x formula=Sc1 charge=1 mult=3" #machinejob:Shirky #vtag= osmiles:[Sc+]:osmiles echo start dft-m06-2x-117443 memory 1900 mb charge 1 geometry units angstroms print xyz noautosym Sc 0.98550 0.05186 -0.08426 end basis "ao basis" cartesian print Sc library aug-cc-pVTZ end dft direct noio grid nodisk mult 3 xc m06-2x smear 0.100000 iterations 5001 end driver; default; maxiter 50; clear; end task dft energy ignore unset dft:smear_sigma unset dft:converged set dft:cgmin .true. task dft optimize ignore task dft freq numerical unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.223000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Alpha_Orbital vectors dft-m06-2x-117443.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 11 gaussian output homo-alpha.cube end task dplot dplot TITLE LUMO_Alpha_Orbital vectors dft-m06-2x-117443.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 12 gaussian output lumo-alpha.cube end task dplot dplot TITLE HOMO_Beta_Orbital vectors dft-m06-2x-117443.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 9 gaussian output homo-beta.cube end task dplot dplot TITLE LUMO_Beta_Orbital vectors dft-m06-2x-117443.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 10 gaussian output lumo-beta.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 117443 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = we17661 program = /home/bylaska/bin/nwchem date = Thu Feb 25 05:03:04 2021 compiled = Sat_Dec_01_20:10:48_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = N/A ga revision = 5.6.5 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we17661.nw prefix = dft-m06-2x-117443. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-117443.db status = startup nproc = 8 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: ovcb theory=dft xc=m06-2x formula=Sc1 charge=1 mult=3 ----------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Sc 21.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- Sc 44.955920 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 1 geometry Sc 0.00000000 0.00000000 0.00000000 library name resolved from: .nwchemrc library file name is: Basis "ao basis" -> "" (cartesian) ----- Sc (Scandium) ------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.71527800E+06 0.000008 1 S 4.06598400E+05 0.000063 1 S 9.25300400E+04 0.000333 1 S 2.62079200E+04 0.001404 1 S 8.54942900E+03 0.005082 1 S 3.08597500E+03 0.016269 1 S 1.20317200E+03 0.046246 1 S 4.98486900E+02 0.113722 1 S 2.16736000E+02 0.225764 1 S 9.78747600E+01 0.310670 1 S 4.52043300E+01 0.219191 1 S 2.02118700E+01 0.072159 1 S 9.57475100E+00 0.118703 1 S 4.54034600E+00 0.122053 1 S 1.99568700E+00 0.021368 1 S 9.42215000E-01 -0.000536 1 S 4.17845000E-01 0.000244 1 S 9.57610000E-02 -0.000088 1 S 5.13510000E-02 0.000079 2 S 2.71527800E+06 -0.000005 2 S 4.06598400E+05 -0.000037 2 S 9.25300400E+04 -0.000193 2 S 2.62079200E+04 -0.000815 2 S 8.54942900E+03 -0.002956 2 S 3.08597500E+03 -0.009520 2 S 1.20317200E+03 -0.027469 2 S 4.98486900E+02 -0.069915 2 S 2.16736000E+02 -0.149925 2 S 9.78747600E+01 -0.245915 2 S 4.52043300E+01 -0.240129 2 S 2.02118700E+01 0.035680 2 S 9.57475100E+00 0.491502 2 S 4.54034600E+00 0.491138 2 S 1.99568700E+00 0.091206 2 S 9.42215000E-01 -0.005357 2 S 4.17845000E-01 0.000881 2 S 9.57610000E-02 -0.000761 2 S 5.13510000E-02 0.000634 3 S 2.71527800E+06 0.000001 3 S 4.06598400E+05 0.000007 3 S 9.25300400E+04 0.000037 3 S 2.62079200E+04 0.000158 3 S 8.54942900E+03 0.000574 3 S 3.08597500E+03 0.001859 3 S 1.20317200E+03 0.005433 3 S 4.98486900E+02 0.014254 3 S 2.16736000E+02 0.032461 3 S 9.78747600E+01 0.060035 3 S 4.52043300E+01 0.069161 3 S 2.02118700E+01 -0.021131 3 S 9.57475100E+00 -0.266683 3 S 4.54034600E+00 -0.436759 3 S 1.99568700E+00 0.064982 3 S 9.42215000E-01 0.700960 3 S 4.17845000E-01 0.451556 3 S 9.57610000E-02 0.030119 3 S 5.13510000E-02 -0.013295 4 S 2.71527800E+06 -0.000000 4 S 4.06598400E+05 -0.000002 4 S 9.25300400E+04 -0.000009 4 S 2.62079200E+04 -0.000038 4 S 8.54942900E+03 -0.000138 4 S 3.08597500E+03 -0.000447 4 S 1.20317200E+03 -0.001311 4 S 4.98486900E+02 -0.003430 4 S 2.16736000E+02 -0.007848 4 S 9.78747600E+01 -0.014472 4 S 4.52043300E+01 -0.016907 4 S 2.02118700E+01 0.005396 4 S 9.57475100E+00 0.066711 4 S 4.54034600E+00 0.117836 4 S 1.99568700E+00 -0.027381 4 S 9.42215000E-01 -0.226015 4 S 4.17845000E-01 -0.307354 4 S 9.57610000E-02 0.254405 4 S 5.13510000E-02 0.598159 5 S 2.71527800E+06 -0.000000 5 S 4.06598400E+05 -0.000003 5 S 9.25300400E+04 -0.000015 5 S 2.62079200E+04 -0.000067 5 S 8.54942900E+03 -0.000231 5 S 3.08597500E+03 -0.000796 5 S 1.20317200E+03 -0.002162 5 S 4.98486900E+02 -0.006206 5 S 2.16736000E+02 -0.012619 5 S 9.78747600E+01 -0.027395 5 S 4.52043300E+01 -0.023365 5 S 2.02118700E+01 -0.005735 5 S 9.57475100E+00 0.153603 5 S 4.54034600E+00 0.144710 5 S 1.99568700E+00 0.093597 5 S 9.42215000E-01 -0.868773 5 S 4.17845000E-01 0.021146 5 S 9.57610000E-02 2.275498 5 S 5.13510000E-02 -1.190770 6 S 2.71527800E+06 -0.000001 6 S 4.06598400E+05 -0.000005 6 S 9.25300400E+04 -0.000024 6 S 2.62079200E+04 -0.000109 6 S 8.54942900E+03 -0.000360 6 S 3.08597500E+03 -0.001311 6 S 1.20317200E+03 -0.003322 6 S 4.98486900E+02 -0.010375 6 S 2.16736000E+02 -0.018922 6 S 9.78747600E+01 -0.047553 6 S 4.52043300E+01 -0.029317 6 S 2.02118700E+01 -0.030901 6 S 9.57475100E+00 0.307460 6 S 4.54034600E+00 0.180310 6 S 1.99568700E+00 0.235818 6 S 9.42215000E-01 -2.388544 6 S 4.17845000E-01 2.329407 6 S 9.57610000E-02 0.991825 6 S 5.13510000E-02 -3.507240 7 S 2.38780000E-02 1.000000 8 S 1.11000000E-02 1.000000 9 P 1.05921900E+04 0.000045 9 P 2.50753300E+03 0.000401 9 P 8.14457100E+02 0.002302 9 P 3.11519500E+02 0.010037 9 P 1.31961700E+02 0.034954 9 P 5.99871800E+01 0.097909 9 P 2.86625000E+01 0.210680 9 P 1.41085100E+01 0.330093 9 P 7.10370600E+00 0.331027 9 P 3.60920000E+00 0.157960 9 P 1.77607000E+00 0.022099 9 P 8.54760000E-01 -0.001605 9 P 4.02239000E-01 -0.001326 9 P 1.54665000E-01 -0.000280 9 P 6.49450000E-02 0.000034 10 P 1.05921900E+04 -0.000015 10 P 2.50753300E+03 -0.000131 10 P 8.14457100E+02 -0.000757 10 P 3.11519500E+02 -0.003318 10 P 1.31961700E+02 -0.011706 10 P 5.99871800E+01 -0.033604 10 P 2.86625000E+01 -0.074879 10 P 1.41085100E+01 -0.122548 10 P 7.10370600E+00 -0.130276 10 P 3.60920000E+00 0.014596 10 P 1.77607000E+00 0.309184 10 P 8.54760000E-01 0.462998 10 P 4.02239000E-01 0.304957 10 P 1.54665000E-01 0.050878 10 P 6.49450000E-02 -0.004493 11 P 1.05921900E+04 -0.000004 11 P 2.50753300E+03 -0.000032 11 P 8.14457100E+02 -0.000185 11 P 3.11519500E+02 -0.000808 11 P 1.31961700E+02 -0.002870 11 P 5.99871800E+01 -0.008207 11 P 2.86625000E+01 -0.018473 11 P 1.41085100E+01 -0.030101 11 P 7.10370600E+00 -0.032943 11 P 3.60920000E+00 0.007958 11 P 1.77607000E+00 0.087993 11 P 8.54760000E-01 0.152377 11 P 4.02239000E-01 0.097170 11 P 1.54665000E-01 -0.256938 11 P 6.49450000E-02 -0.587815 12 P 1.05921900E+04 0.000004 12 P 2.50753300E+03 0.000039 12 P 8.14457100E+02 0.000221 12 P 3.11519500E+02 0.000984 12 P 1.31961700E+02 0.003423 12 P 5.99871800E+01 0.009993 12 P 2.86625000E+01 0.021916 12 P 1.41085100E+01 0.037008 12 P 7.10370600E+00 0.037794 12 P 3.60920000E+00 -0.004379 12 P 1.77607000E+00 -0.110164 12 P 8.54760000E-01 -0.161017 12 P 4.02239000E-01 -0.182482 12 P 1.54665000E-01 0.388611 12 P 6.49450000E-02 0.691100 13 P 1.05921900E+04 0.000009 13 P 2.50753300E+03 0.000074 13 P 8.14457100E+02 0.000479 13 P 3.11519500E+02 0.001869 13 P 1.31961700E+02 0.007424 13 P 5.99871800E+01 0.018763 13 P 2.86625000E+01 0.048717 13 P 1.41085100E+01 0.065440 13 P 7.10370600E+00 0.107948 13 P 3.60920000E+00 -0.058713 13 P 1.77607000E+00 -0.170306 13 P 8.54760000E-01 -0.754977 13 P 4.02239000E-01 0.620117 13 P 1.54665000E-01 1.167548 13 P 6.49450000E-02 -1.009531 14 P 2.63590000E-02 1.000000 15 P 1.06600000E-02 1.000000 16 D 5.05138000E+01 0.004266 16 D 1.47405000E+01 0.027708 16 D 5.19500000E+00 0.100001 16 D 2.02846000E+00 0.231581 16 D 8.04086000E-01 0.346033 16 D 3.07689000E-01 0.373374 16 D 1.11392000E-01 0.264288 17 D 5.05138000E+01 -0.004389 17 D 1.47405000E+01 -0.028363 17 D 5.19500000E+00 -0.105137 17 D 2.02846000E+00 -0.234854 17 D 8.04086000E-01 -0.324609 17 D 3.07689000E-01 -0.064289 17 D 1.11392000E-01 0.601749 18 D 5.05138000E+01 0.005859 18 D 1.47405000E+01 0.037323 18 D 5.19500000E+00 0.141924 18 D 2.02846000E+00 0.306896 18 D 8.04086000E-01 0.308189 18 D 3.07689000E-01 -0.760717 18 D 1.11392000E-01 -0.204775 19 D 3.73520000E-02 1.000000 20 D 1.24400000E-02 1.000000 21 F 7.26700000E-01 1.000000 22 F 1.66500000E-01 1.000000 23 F 4.06300000E-02 1.000000 24 G 4.18700000E-01 1.000000 25 G 9.47300000E-02 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Sc aug-cc-pVTZ 25 119 8s7p5d3f2g Deleted DRIVER restart files NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Sc1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Sc aug-cc-pVTZ 25 119 8s7p5d3f2g Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 20 Alpha electrons : 11 Beta electrons : 9 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 119 number of shells: 25 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Sc 1.60 112 16.0 590 Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Smearing applied: 0.10D+00 (hartree) Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.17957E-06 Largest S eigenvalue : 3.06392E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.18D-06 2.88D-06 3.06D-06 3.06D-06 3.06D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -759.74131506 Renormalizing density from 21.00 to 20 Non-variational initial energy ------------------------------ Total energy = -736.054119 1-e energy = -990.668647 2-e energy = 254.614528 HOMO = -0.535692 LUMO = -0.535692 Time after variat. SCF: 150.5 Time prior to 1st pass: 150.5 Grid integrated density: 19.992115998982 Requested integration accuracy: 0.10E-05 sigma= 0.10D+00 eFermi= -0.57033 T*S= -1.69E-01 nel(1)= 11.00 nel(2)= 9.00 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62252894 Stack Space remaining (MW): 62.26 62258020 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -760.2665886716 -7.60D+02 1.29D+02 3.34D+00 235.3 1.29D+02 2.66D+00 sigma= 0.10D+00 eFermi= -0.51210 T*S= -1.70E-01 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2 -750.2723072426 9.99D+00 7.69D-01 3.93D+01 318.3 7.76D-01 3.89D+01 sigma= 0.10D+00 eFermi= -0.58333 T*S= -1.66E-01 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3 -750.4827603518 -2.10D-01 8.02D-01 3.78D+01 398.9 7.79D-01 3.76D+01 sigma= 0.10D+00 eFermi= -0.52358 T*S= -1.85E-01 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 4 -750.4754214357 7.34D-03 5.03D-01 3.81D+01 480.7 3.81D-01 3.83D+01 sigma= 0.10D+00 eFermi= -0.51694 T*S= -1.66E-01 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 5 -750.2186430335 2.57D-01 1.83D-02 3.73D+01 565.6 5.69D-02 3.77D+01 sigma= 0.10D+00 eFermi= -0.56407 T*S= -1.73E-01 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 6 -750.5015397052 -2.83D-01 1.80D-01 3.75D+01 648.5 8.77D-02 3.78D+01 sigma= 0.10D+00 eFermi= -0.59125 T*S= -1.63E-01 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 7 -751.1745748917 -6.73D-01 1.42D-01 3.77D+01 729.1 6.92D-02 3.82D+01 sigma= 0.10D+00 eFermi= -0.70564 T*S= -1.12E-01 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 8 -751.4838936147 -3.09D-01 1.84D-01 3.81D+01 808.8 2.02D-01 3.85D+01 sigma= 0.10D+00 eFermi= -0.76993 T*S= -9.03E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 9 -751.8015895979 -3.18D-01 5.81D-02 3.80D+01 896.0 5.67D-02 3.85D+01 sigma= 0.10D+00 eFermi= -0.77642 T*S= -1.03E-01 nel(1)= 11.00 nel(2)= 9.00 Resetting Diis d= 0,ls=0.0,diis 10 -751.8797484607 -7.82D-02 2.17D-02 3.83D+01 983.6 1.88D-02 3.89D+01 sigma= 0.10D+00 eFermi= -0.77678 T*S= -8.44E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 11 -751.8358357397 4.39D-02 1.28D+02 3.82D+01 1066.6 1.28D+02 3.88D+01 sigma= 0.10D+00 eFermi= -0.21071 T*S= -1.75E-01 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 12 -760.2385086341 -8.40D+00 1.74D-02 5.81D-01 1158.0 5.15D-03 3.33D-01 sigma= 0.10D+00 eFermi= -0.34554 T*S= -1.17E-01 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 13 -759.9725574306 2.66D-01 1.44D-02 6.25D-01 1244.8 5.18D-03 6.47D-01 sigma= 0.10D+00 eFermi= -0.32344 T*S= -1.05E-01 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 14 -760.3626986681 -3.90D-01 2.81D-03 2.39D-03 1333.6 3.17D-04 3.83D-04 sigma= 0.10D+00 eFermi= -0.33477 T*S= -9.64E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 15 -760.3743991545 -1.17D-02 1.24D-03 4.93D-03 1407.0 1.52D-04 4.23D-03 sigma= 0.10D+00 eFermi= -0.34417 T*S= -8.71E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 16 -760.3773131396 -2.91D-03 1.34D-03 9.63D-04 1496.6 1.62D-04 7.16D-04 sigma= 0.10D+00 eFermi= -0.34458 T*S= -8.32E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 17 -760.3845406431 -7.23D-03 6.38D-04 5.68D-05 1585.2 4.06D-05 3.08D-05 sigma= 0.10D+00 eFermi= -0.34541 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 18 -760.3875099936 -2.97D-03 1.91D-04 5.37D-06 1665.7 1.26D-05 3.17D-06 sigma= 0.10D+00 eFermi= -0.34546 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 19 -760.3887421845 -1.23D-03 4.89D-05 3.90D-07 1748.5 1.88D-06 9.51D-08 sigma= 0.10D+00 eFermi= -0.34546 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 20 -760.3886488981 9.33D-05 4.17D-05 3.23D-07 1832.4 1.92D-06 8.87D-08 sigma= 0.10D+00 eFermi= -0.34542 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 21 -760.3887065712 -5.77D-05 6.15D-05 2.99D-07 1919.4 2.99D-06 8.75D-08 sigma= 0.10D+00 eFermi= -0.34539 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 22 -760.3886078909 9.87D-05 2.48D-04 2.82D-07 2001.2 1.20D-05 8.76D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 23 -760.3886329838 -2.51D-05 4.84D-04 2.11D-07 2084.7 2.35D-05 7.43D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 24 -760.3887441643 -1.11D-04 5.64D-05 1.45D-07 2172.0 2.71D-06 5.98D-08 sigma= 0.10D+00 eFermi= -0.34534 T*S= -8.19E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 25 -760.3885553131 1.89D-04 4.59D-04 9.01D-08 2253.2 2.23D-05 5.18D-08 sigma= 0.10D+00 eFermi= -0.34538 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 26 -760.3888584123 -3.03D-04 3.48D-05 2.22D-07 2340.3 2.18D-06 8.86D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 27 -760.3887047288 1.54D-04 9.18D-05 5.35D-08 2427.6 4.41D-06 4.18D-08 sigma= 0.10D+00 eFermi= -0.34538 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 28 -760.3887214181 -1.67D-05 7.25D-06 5.28D-08 2503.1 3.44D-07 4.09D-08 sigma= 0.10D+00 eFermi= -0.34538 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 29 -760.3887240715 -2.65D-06 5.91D-06 4.62D-08 2588.9 3.03D-07 3.96D-08 sigma= 0.10D+00 eFermi= -0.34538 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 30 -760.3886973424 2.67D-05 7.73D-06 4.19D-08 2674.0 3.13D-07 3.85D-08 sigma= 0.10D+00 eFermi= -0.34538 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 31 -760.3887203751 -2.30D-05 3.59D-05 4.42D-08 2756.0 1.28D-06 3.91D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 32 -760.3887300811 -9.71D-06 3.74D-04 4.15D-08 2841.5 1.33D-05 3.84D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.21E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 33 -760.3886983682 3.17D-05 5.46D-05 3.93D-08 2925.2 1.97D-06 3.80D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 34 -760.3887110476 -1.27D-05 1.74D-04 3.89D-08 3008.9 6.21D-06 3.80D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 35 -760.3887230032 -1.20D-05 6.86D-05 3.84D-08 3091.5 2.42D-06 3.79D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 36 -760.3887015888 2.14D-05 3.54D-06 3.80D-08 3173.1 1.70D-07 3.79D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 37 -760.3887061760 -4.59D-06 2.00D-06 3.80D-08 3257.2 9.05D-08 3.78D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 38 -760.3887072884 -1.11D-06 3.33D-06 3.80D-08 3340.0 1.57D-07 3.78D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 39 -760.3887053643 1.92D-06 2.28D-06 3.80D-08 3423.8 9.71D-08 3.78D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 40 -760.3887056844 -3.20D-07 2.05D-06 3.80D-08 3507.6 7.43D-08 3.78D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 41 -760.3887054678 2.17D-07 3.68D-06 3.80D-08 3588.1 1.54D-07 3.78D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 42 -760.3887098352 -4.37D-06 1.95D-05 3.80D-08 3671.9 8.37D-07 3.78D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 43 -760.3887101071 -2.72D-07 1.45D-04 3.80D-08 3754.2 6.28D-06 3.78D-08 sigma= 0.10D+00 eFermi= -0.34536 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 44 -760.3887026909 7.42D-06 2.21D-04 3.78D-08 3834.3 9.53D-06 3.78D-08 sigma= 0.10D+00 eFermi= -0.34536 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 45 -760.3887037834 -1.09D-06 2.09D-05 3.83D-08 3919.0 7.53D-07 3.80D-08 sigma= 0.10D+00 eFermi= -0.34536 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 46 -760.3887086686 -4.89D-06 7.34D-05 3.84D-08 4001.8 2.27D-06 3.80D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 47 -760.3887120735 -3.40D-06 4.73D-05 3.81D-08 4083.5 1.46D-06 3.79D-08 sigma= 0.10D+00 eFermi= -0.34536 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 48 -760.3886958795 1.62D-05 1.08D-04 3.76D-08 4165.1 4.69D-06 3.78D-08 sigma= 0.10D+00 eFermi= -0.34536 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 49 -760.3886981192 -2.24D-06 1.99D-05 3.85D-08 4245.9 6.59D-07 3.81D-08 sigma= 0.10D+00 eFermi= -0.34536 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 50 -760.3887084976 -1.04D-05 2.01D-05 4.00D-08 4325.9 8.69D-07 3.85D-08 sigma= 0.10D+00 eFermi= -0.34536 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 51 -760.3887118077 -3.31D-06 1.90D-05 3.92D-08 4413.1 8.21D-07 3.83D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 52 -760.3887147928 -2.99D-06 2.52D-05 3.81D-08 4499.3 1.08D-06 3.79D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 53 -760.3887037878 1.10D-05 5.62D-05 3.74D-08 4578.9 2.34D-06 3.78D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 54 -760.3887090495 -5.26D-06 9.87D-06 3.75D-08 4662.3 3.03D-07 3.78D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 55 -760.3887043753 4.67D-06 5.66D-06 3.74D-08 4751.0 2.46D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 56 -760.3887051626 -7.87D-07 5.11D-07 3.74D-08 4833.9 1.47D-08 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 57 -760.3887049462 2.16D-07 2.44D-06 3.74D-08 4914.4 9.09D-08 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 58 -760.3887056004 -6.54D-07 9.77D-06 3.74D-08 5001.2 3.37D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 59 -760.3887055017 9.86D-08 1.10D-05 3.74D-08 5084.4 3.00D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 60 -760.3887055054 -3.70D-09 5.85D-06 3.74D-08 5167.3 1.72D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 61 -760.3887053642 1.41D-07 3.99D-06 3.74D-08 5250.2 1.62D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 62 -760.3887057337 -3.69D-07 1.10D-05 3.74D-08 5334.1 3.72D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 63 -760.3887051186 6.15D-07 6.81D-06 3.74D-08 5419.5 2.11D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 64 -760.3887051851 -6.65D-08 6.42D-06 3.74D-08 5505.4 1.97D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 65 -760.3887053599 -1.75D-07 8.27D-06 3.74D-08 5586.3 2.78D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 66 -760.3887055899 -2.30D-07 7.35D-06 3.74D-08 5669.9 2.30D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 67 -760.3887053607 2.29D-07 3.47D-05 3.74D-08 5753.2 1.49D-06 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 68 -760.3887051369 2.24D-07 3.98D-05 3.74D-08 5837.3 1.75D-06 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 69 -760.3887054149 -2.78D-07 1.07D-05 3.74D-08 5923.8 4.70D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 70 -760.3887053593 5.56D-08 6.72D-06 3.74D-08 6017.3 2.94D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 71 -760.3887053333 2.60D-08 2.91D-06 3.74D-08 6106.8 1.19D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 72 -760.3887053248 8.50D-09 2.71D-06 3.74D-08 6195.2 1.15D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 73 -760.3887053502 -2.54D-08 5.17D-07 3.74D-08 6288.2 2.15D-08 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 74 -760.3887053342 1.61D-08 2.83D-07 3.74D-08 6373.0 1.21D-08 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 75 -760.3887053297 4.46D-09 4.23D-08 3.74D-08 6462.7 1.76D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 76 -760.3887053294 3.13D-10 2.30D-09 3.74D-08 6543.1 9.94D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 77 -760.3887053298 -4.46D-10 2.19D-09 3.74D-08 6629.5 9.10D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 78 -760.3887053300 -1.33D-10 2.15D-09 3.74D-08 6723.2 8.79D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 79 -760.3887053301 -9.86D-11 2.14D-09 3.74D-08 6800.4 8.62D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 80 -760.3887053301 -2.75D-11 2.13D-09 3.74D-08 6888.7 8.53D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 81 -760.3887053301 -2.74D-11 2.13D-09 3.74D-08 6977.5 8.45D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 82 -760.3887053301 7.39D-12 2.13D-09 3.74D-08 7060.5 8.39D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 83 -760.3887053301 -2.09D-11 2.12D-09 3.74D-08 7148.7 8.34D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 84 -760.3887053301 8.53D-12 2.12D-09 3.74D-08 7239.6 8.29D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 85 -760.3887053301 -1.35D-11 2.12D-09 3.74D-08 7321.9 8.25D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 86 -760.3887053301 5.91D-12 2.12D-09 3.74D-08 7411.2 8.21D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 87 -760.3887053301 -9.89D-12 2.12D-09 3.74D-08 7498.9 8.17D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 88 -760.3887053301 8.07D-12 2.12D-09 3.74D-08 7592.3 8.14D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 89 -760.3887053301 -9.09D-12 2.12D-09 3.74D-08 7679.0 8.11D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 90 -760.3887053301 8.87D-12 2.12D-09 3.74D-08 7767.0 8.08D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 91 -760.3887053301 -5.57D-12 2.12D-09 3.74D-08 7860.2 8.05D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 92 -760.3887053301 1.02D-11 2.12D-09 3.74D-08 7948.7 8.03D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 93 -760.3887053301 -4.21D-12 2.12D-09 3.74D-08 8033.0 8.01D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 94 -760.3887053301 -7.84D-12 2.13D-09 3.74D-08 8129.5 7.99D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 95 -760.3887053301 -1.93D-12 2.13D-09 3.74D-08 8221.7 7.98D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 96 -760.3887053301 6.59D-12 2.13D-09 3.74D-08 8316.5 7.96D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 97 -760.3887053301 7.96D-13 2.13D-09 3.74D-08 8397.6 7.95D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 98 -760.3887053301 3.30D-12 2.13D-09 3.74D-08 8487.9 7.93D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 99 -760.3887053301 -3.98D-12 2.14D-09 3.74D-08 8572.8 7.92D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 100 -760.3887053301 3.75D-12 2.14D-09 3.74D-08 8654.7 7.91D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 101 -760.3887053301 -9.09D-13 2.14D-09 3.74D-08 8751.2 7.91D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 102 -760.3887053301 -1.33D-11 2.15D-09 3.74D-08 8844.6 7.90D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 103 -760.3887053301 9.32D-12 2.15D-09 3.74D-08 8931.8 7.89D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 104 -760.3887053301 4.55D-13 2.15D-09 3.74D-08 9012.3 7.89D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 105 -760.3887053301 -1.48D-12 2.16D-09 3.74D-08 9091.5 7.89D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 106 -760.3887053301 8.87D-12 2.16D-09 3.74D-08 9176.1 7.88D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 107 -760.3887053301 -3.75D-12 2.17D-09 3.74D-08 9255.5 7.88D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 108 -760.3887053301 -4.43D-12 2.17D-09 3.74D-08 9337.6 7.88D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 109 -760.3887053301 -3.98D-12 2.18D-09 3.74D-08 9426.9 7.88D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 110 -760.3887053301 4.21D-12 2.18D-09 3.74D-08 9534.1 7.88D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 111 -760.3887053301 4.55D-13 2.19D-09 3.74D-08 9614.8 7.89D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 112 -760.3887053301 4.09D-12 2.19D-09 3.74D-08 9697.9 7.89D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 113 -760.3887053301 -2.61D-12 2.20D-09 3.74D-08 9785.6 7.89D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 114 -760.3887053301 2.05D-12 2.20D-09 3.74D-08 9869.4 7.90D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 115 -760.3887053301 -5.46D-12 2.21D-09 3.74D-08 9956.3 7.90D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 116 -760.3887053301 5.23D-12 2.21D-09 3.74D-08 10046.6 7.91D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 117 -760.3887053301 1.02D-12 2.22D-09 3.74D-08 10134.9 7.92D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 118 -760.3887053301 -1.14D-12 2.23D-09 3.74D-08 10222.6 7.92D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 119 -760.3887053301 3.41D-13 2.23D-09 3.74D-08 10309.0 7.93D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 120 -760.3887053301 -4.77D-12 2.24D-09 3.74D-08 10397.1 7.94D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 121 -760.3887053301 -1.48D-12 2.25D-09 3.74D-08 10487.7 7.95D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 122 -760.3887053301 4.21D-12 2.25D-09 3.74D-08 10574.1 7.96D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 123 -760.3887053301 7.05D-12 2.26D-09 3.74D-08 10661.5 7.97D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 124 -760.3887053301 -7.16D-12 2.27D-09 3.74D-08 10744.1 7.98D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 125 -760.3887053301 -7.73D-12 2.27D-09 3.74D-08 10829.3 7.99D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 126 -760.3887053301 8.64D-12 2.28D-09 3.74D-08 10910.5 8.01D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 127 -760.3887053301 2.84D-12 2.29D-09 3.74D-08 11001.2 8.02D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 128 -760.3887053301 -3.87D-12 2.29D-09 3.74D-08 11089.3 8.03D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 129 -760.3887053301 -1.71D-12 2.30D-09 3.74D-08 11176.2 8.05D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 130 -760.3887053301 1.02D-12 2.31D-09 3.74D-08 11270.4 8.06D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 131 -760.3887053301 4.32D-12 2.32D-09 3.74D-08 11357.3 8.07D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 132 -760.3887053301 -4.21D-12 2.32D-09 3.74D-08 11451.3 8.09D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 133 -760.3887053301 7.39D-12 2.33D-09 3.74D-08 11542.5 8.11D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 134 -760.3887053301 -3.64D-12 2.34D-09 3.74D-08 11633.2 8.12D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 135 -760.3887053301 -2.84D-12 2.35D-09 3.74D-08 11719.5 8.14D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 136 -760.3887053301 -2.39D-12 2.36D-09 3.74D-08 11805.9 8.15D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 137 -760.3887053301 4.21D-12 2.36D-09 3.74D-08 11889.3 8.17D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 138 -760.3887053301 -6.59D-12 2.37D-09 3.74D-08 11977.0 8.19D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 139 -760.3887053301 8.19D-12 2.38D-09 3.74D-08 12061.0 8.21D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 140 -760.3887053301 -1.10D-11 2.39D-09 3.74D-08 12144.4 8.22D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 141 -760.3887053301 6.37D-12 2.40D-09 3.74D-08 12232.2 8.24D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 142 -760.3887053301 -3.41D-13 2.41D-09 3.74D-08 12316.6 8.26D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 143 -760.3887053301 4.89D-12 2.42D-09 3.74D-08 12400.0 8.28D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 144 -760.3887053301 -2.96D-12 2.42D-09 3.74D-08 12487.6 8.30D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 145 -760.3887053301 -3.98D-12 2.43D-09 3.74D-08 12574.8 8.32D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 146 -760.3887053301 5.57D-12 2.44D-09 3.74D-08 12662.6 8.34D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 147 -760.3887053301 -1.48D-12 2.45D-09 3.74D-08 12739.6 8.36D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 148 -760.3887053301 3.07D-12 2.46D-09 3.74D-08 12826.2 8.38D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 149 -760.3887053301 1.93D-12 2.47D-09 3.74D-08 12908.5 8.40D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 150 -760.3887053301 -5.12D-12 2.48D-09 3.74D-08 12992.6 8.42D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 151 -760.3887053301 -2.50D-12 2.49D-09 3.74D-08 13075.7 8.44D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 152 -760.3887053301 1.25D-12 2.50D-09 3.74D-08 13162.9 8.46D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 153 -760.3887053301 7.05D-12 2.51D-09 3.74D-08 13241.5 8.49D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 154 -760.3887053301 -5.68D-13 2.52D-09 3.74D-08 13328.1 8.51D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 155 -760.3887053301 -6.93D-12 2.53D-09 3.74D-08 13414.3 8.53D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 156 -760.3887053301 4.43D-12 2.54D-09 3.74D-08 13494.1 8.55D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 157 -760.3887053301 -7.96D-13 2.55D-09 3.74D-08 13577.5 8.58D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 158 -760.3887053301 -1.36D-12 2.56D-09 3.74D-08 13665.4 8.60D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 159 -760.3887053301 5.80D-12 2.56D-09 3.74D-08 13749.9 8.62D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 160 -760.3887053301 -7.05D-12 2.57D-09 3.74D-08 13832.7 8.64D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 161 -760.3887053301 3.18D-12 2.58D-09 3.74D-08 13920.7 8.67D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 162 -760.3887053301 -3.52D-12 2.59D-09 3.74D-08 14001.4 8.69D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 163 -760.3887053301 -7.96D-13 2.61D-09 3.74D-08 14088.8 8.72D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 164 -760.3887053301 3.07D-12 2.62D-09 3.74D-08 14171.2 8.74D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 165 -760.3887053301 -2.16D-12 2.63D-09 3.74D-08 14250.0 8.76D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 166 -760.3887053301 3.18D-12 2.64D-09 3.74D-08 14336.1 8.79D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 167 -760.3887053301 -4.89D-12 2.65D-09 3.74D-08 14419.5 8.81D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 168 -760.3887053301 3.41D-13 2.66D-09 3.74D-08 14506.7 8.84D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 169 -760.3887053301 2.73D-12 2.67D-09 3.74D-08 14591.4 8.86D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 170 -760.3887053301 -3.41D-13 2.68D-09 3.74D-08 14680.7 8.89D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 171 -760.3887053301 -2.84D-12 2.69D-09 3.74D-08 14762.8 8.91D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 172 -760.3887053301 2.05D-12 2.70D-09 3.74D-08 14846.2 8.94D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 173 -760.3887053301 -2.27D-12 2.71D-09 3.74D-08 14932.9 8.97D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 174 -760.3887053301 -4.55D-13 2.72D-09 3.74D-08 15016.6 8.99D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 175 -760.3887053301 4.43D-12 2.73D-09 3.74D-08 15100.4 9.02D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 176 -760.3887053301 -5.34D-12 2.74D-09 3.74D-08 15182.5 9.05D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 177 -760.3887053301 9.09D-13 2.75D-09 3.74D-08 15268.3 9.07D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 178 -760.3887053301 -2.05D-12 2.77D-09 3.74D-08 15355.8 9.10D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 179 -760.3887053301 0.00D+00 2.78D-09 3.74D-08 15442.8 9.13D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 180 -760.3887053301 6.82D-13 2.79D-09 3.74D-08 15527.7 9.15D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 181 -760.3887053301 3.30D-12 2.80D-09 3.74D-08 15611.5 9.18D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 182 -760.3887053301 -3.52D-12 2.81D-09 3.74D-08 15693.2 9.21D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 183 -760.3887053301 3.07D-12 2.82D-09 3.74D-08 15779.9 9.24D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 184 -760.3887053301 -2.05D-12 2.83D-09 3.74D-08 15862.1 9.26D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 185 -760.3887053301 -2.27D-13 2.85D-09 3.74D-08 15947.2 9.29D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 186 -760.3887053301 5.57D-12 2.86D-09 3.74D-08 16028.0 9.32D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 187 -760.3887053301 -4.09D-12 2.87D-09 3.74D-08 16109.0 9.35D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 188 -760.3887053301 -6.82D-13 2.88D-09 3.74D-08 16195.6 9.38D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 189 -760.3887053301 -1.93D-12 2.89D-09 3.74D-08 16278.1 9.40D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 190 -760.3887053301 6.37D-12 2.90D-09 3.74D-08 16361.7 9.43D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 191 -760.3887053301 -4.55D-12 2.92D-09 3.74D-08 16446.6 9.46D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 192 -760.3887053301 1.59D-12 2.93D-09 3.74D-08 16530.5 9.49D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 193 -760.3887053301 3.75D-12 2.94D-09 3.74D-08 16612.8 9.52D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 194 -760.3887053301 -2.27D-13 2.95D-09 3.74D-08 16698.7 9.55D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 195 -760.3887053301 -2.27D-12 2.97D-09 3.74D-08 16782.4 9.58D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 196 -760.3887053301 -6.82D-12 2.98D-09 3.74D-08 16873.0 9.61D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 197 -760.3887053301 1.82D-12 2.99D-09 3.74D-08 16957.1 9.64D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 198 -760.3887053301 5.00D-12 3.00D-09 3.74D-08 17038.9 9.67D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 199 -760.3887053301 -6.25D-12 3.02D-09 3.74D-08 17119.3 9.70D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 200 -760.3887053301 3.98D-12 3.03D-09 3.74D-08 17202.4 9.73D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 201 -760.3887053301 -1.25D-12 3.04D-09 3.74D-08 17286.2 9.76D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 202 -760.3887053301 2.50D-12 3.05D-09 3.74D-08 17364.1 9.79D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 203 -760.3887053301 8.30D-12 3.07D-09 3.74D-08 17448.6 9.82D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 204 -760.3887053301 -5.23D-12 3.08D-09 3.74D-08 17531.5 9.85D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 205 -760.3887053301 -3.75D-12 3.09D-09 3.74D-08 17614.9 9.89D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 206 -760.3887053301 -1.71D-12 3.11D-09 3.74D-08 17698.1 9.92D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 207 -760.3887053301 6.82D-13 3.12D-09 3.74D-08 17780.5 9.95D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 208 -760.3887053301 4.32D-12 3.13D-09 3.74D-08 17864.4 9.98D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 209 -760.3887053301 -1.03D-11 3.15D-09 3.74D-08 17945.8 1.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 210 -760.3887053301 1.14D-12 3.16D-09 3.74D-08 18034.3 1.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 211 -760.3887053301 8.87D-12 3.17D-09 3.74D-08 18115.0 1.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 212 -760.3887053301 -3.98D-12 3.19D-09 3.74D-08 18201.2 1.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 213 -760.3887053301 -5.68D-13 3.20D-09 3.74D-08 18285.3 1.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 214 -760.3887053301 -1.59D-12 3.21D-09 3.74D-08 18370.5 1.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 215 -760.3887053301 6.71D-12 3.23D-09 3.74D-08 18451.5 1.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 216 -760.3887053301 -5.46D-12 3.24D-09 3.74D-08 18529.5 1.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 217 -760.3887053301 7.50D-12 3.26D-09 3.74D-08 18615.2 1.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 218 -760.3887053301 -6.82D-12 3.27D-09 3.74D-08 18700.4 1.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 219 -760.3887053301 -1.59D-12 3.28D-09 3.74D-08 18781.3 1.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 220 -760.3887053301 5.23D-12 3.30D-09 3.74D-08 18864.9 1.04D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 221 -760.3887053301 -2.84D-12 3.31D-09 3.74D-08 18947.1 1.04D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 222 -760.3887053301 -5.00D-12 3.33D-09 3.74D-08 19029.2 1.04D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 223 -760.3887053301 -2.39D-12 3.34D-09 3.74D-08 19113.2 1.05D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 224 -760.3887053301 1.42D-11 3.36D-09 3.74D-08 19193.2 1.05D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 225 -760.3887053301 -1.03D-11 3.37D-09 3.74D-08 19274.4 1.05D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 226 -760.3887053301 5.80D-12 3.38D-09 3.74D-08 19351.1 1.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 227 -760.3887053301 -5.91D-12 3.40D-09 3.74D-08 19432.0 1.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 228 -760.3887053301 2.84D-12 3.41D-09 3.74D-08 19514.7 1.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 229 -760.3887053301 -3.41D-13 3.43D-09 3.74D-08 19599.1 1.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 230 -760.3887053301 3.41D-12 3.44D-09 3.74D-08 19687.5 1.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 231 -760.3887053301 3.64D-12 3.46D-09 3.74D-08 19772.0 1.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 232 -760.3887053301 -5.46D-12 3.47D-09 3.74D-08 19862.4 1.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 233 -760.3887053301 -5.68D-13 3.49D-09 3.74D-08 19948.9 1.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 234 -760.3887053301 1.36D-12 3.50D-09 3.74D-08 20032.6 1.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 235 -760.3887053301 -5.12D-12 3.52D-09 3.74D-08 20117.2 1.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 236 -760.3887053301 6.59D-12 3.54D-09 3.74D-08 20197.9 1.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 237 -760.3887053301 -4.89D-12 3.55D-09 3.74D-08 20278.9 1.10D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 238 -760.3887053301 1.36D-12 3.57D-09 3.74D-08 20367.1 1.10D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 239 -760.3887053301 -2.27D-13 3.58D-09 3.74D-08 20455.3 1.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 240 -760.3887053301 2.96D-12 3.60D-09 3.74D-08 20539.9 1.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 241 -760.3887053301 -2.16D-12 3.61D-09 3.74D-08 20622.2 1.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 242 -760.3887053301 -5.00D-12 3.63D-09 3.74D-08 20702.6 1.12D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 243 -760.3887053301 6.93D-12 3.65D-09 3.74D-08 20790.9 1.12D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 244 -760.3887053301 -7.84D-12 3.66D-09 3.74D-08 20876.7 1.12D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 245 -760.3887053301 5.12D-12 3.68D-09 3.74D-08 20963.1 1.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 246 -760.3887053301 3.30D-12 3.70D-09 3.74D-08 21056.0 1.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 247 -760.3887053301 1.01D-11 3.71D-09 3.74D-08 21148.3 1.14D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 248 -760.3887053301 -1.17D-11 3.73D-09 3.74D-08 21240.9 1.14D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 249 -760.3887053301 4.43D-12 3.75D-09 3.74D-08 21325.3 1.14D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 250 -760.3887053301 -6.71D-12 3.76D-09 3.74D-08 21411.3 1.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 251 -760.3887053301 1.48D-12 3.78D-09 3.74D-08 21496.9 1.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 252 -760.3887053301 4.55D-13 3.80D-09 3.74D-08 21587.2 1.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 253 -760.3887053301 1.59D-12 3.81D-09 3.74D-08 21680.0 1.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 254 -760.3887053301 -1.36D-12 3.83D-09 3.74D-08 21764.6 1.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 255 -760.3887053301 2.39D-12 3.85D-09 3.74D-08 21855.4 1.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 256 -760.3887053301 -2.50D-12 3.86D-09 3.74D-08 21940.5 1.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 257 -760.3887053301 -1.02D-12 3.88D-09 3.74D-08 22023.1 1.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 258 -760.3887053301 3.87D-12 3.90D-09 3.74D-08 22116.6 1.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 259 -760.3887053301 -9.89D-12 3.92D-09 3.74D-08 22199.1 1.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 260 -760.3887053301 9.21D-12 3.93D-09 3.74D-08 22295.5 1.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 261 -760.3887053301 -3.07D-12 3.95D-09 3.74D-08 22384.2 1.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 262 -760.3887053301 4.55D-13 3.97D-09 3.74D-08 22464.0 1.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 263 -760.3887053301 2.73D-12 3.99D-09 3.74D-08 22556.0 1.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 264 -760.3887053301 -6.37D-12 4.01D-09 3.74D-08 22647.2 1.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 265 -760.3887053301 5.91D-12 4.02D-09 3.74D-08 22730.4 1.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 266 -760.3887053301 2.27D-13 4.04D-09 3.74D-08 22818.7 1.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 267 -760.3887053301 -5.00D-12 4.06D-09 3.74D-08 22894.2 1.22D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 268 -760.3887053301 1.25D-12 4.08D-09 3.74D-08 22979.1 1.22D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 269 -760.3887053301 2.16D-12 4.10D-09 3.74D-08 23059.9 1.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 270 -760.3887053301 6.82D-13 4.12D-09 3.74D-08 23150.6 1.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 271 -760.3887053301 5.68D-13 4.14D-09 3.74D-08 23241.1 1.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 272 -760.3887053301 2.39D-12 4.15D-09 3.74D-08 23326.0 1.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 273 -760.3887053301 -2.73D-12 4.17D-09 3.74D-08 23420.3 1.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 274 -760.3887053301 -3.18D-12 4.19D-09 3.74D-08 23502.0 1.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 275 -760.3887053301 2.96D-12 4.21D-09 3.74D-08 23586.1 1.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 276 -760.3887053301 -2.16D-12 4.23D-09 3.74D-08 23674.6 1.26D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 277 -760.3887053301 -5.12D-12 4.25D-09 3.74D-08 23759.8 1.26D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 278 -760.3887053301 7.73D-12 4.27D-09 3.74D-08 23842.5 1.27D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 279 -760.3887053301 2.84D-12 4.29D-09 3.74D-08 23925.7 1.27D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 280 -760.3887053301 2.39D-12 4.31D-09 3.74D-08 24007.7 1.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 281 -760.3887053301 -8.19D-12 4.33D-09 3.74D-08 24091.4 1.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 282 -760.3887053301 -1.02D-12 4.35D-09 3.74D-08 24172.5 1.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 283 -760.3887053301 8.53D-12 4.37D-09 3.74D-08 24255.8 1.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 284 -760.3887053301 -3.87D-12 4.39D-09 3.74D-08 24344.8 1.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 285 -760.3887053301 -3.75D-12 4.41D-09 3.74D-08 24428.3 1.30D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 286 -760.3887053301 3.07D-12 4.43D-09 3.74D-08 24510.2 1.30D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 287 -760.3887053301 1.14D-13 4.45D-09 3.74D-08 24588.0 1.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 288 -760.3887053301 -5.68D-13 4.47D-09 3.74D-08 24681.3 1.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 289 -760.3887053301 5.57D-12 4.49D-09 3.74D-08 24763.2 1.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 290 -760.3887053301 -4.77D-12 4.51D-09 3.74D-08 24846.3 1.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 291 -760.3887053301 1.02D-12 4.53D-09 3.74D-08 24930.2 1.33D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 292 -760.3887053301 3.41D-13 4.55D-09 3.74D-08 25009.7 1.33D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 293 -760.3887053301 -1.36D-12 4.58D-09 3.74D-08 25093.9 1.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 294 -760.3887053301 -2.39D-12 4.60D-09 3.74D-08 25174.9 1.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 295 -760.3887053301 0.00D+00 4.62D-09 3.74D-08 25257.5 1.35D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 296 -760.3887053301 -2.84D-12 4.64D-09 3.74D-08 25345.6 1.35D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 297 -760.3887053301 5.23D-12 4.66D-09 3.74D-08 25436.2 1.36D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 298 -760.3887053301 1.02D-12 4.68D-09 3.74D-08 25519.4 1.36D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 299 -760.3887053301 -5.57D-12 4.71D-09 3.74D-08 25602.3 1.37D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 300 -760.3887053301 -1.25D-12 4.73D-09 3.74D-08 25684.9 1.37D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 301 -760.3887053301 1.25D-12 4.75D-09 3.74D-08 25774.6 1.38D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 302 -760.3887053301 1.48D-12 4.77D-09 3.74D-08 25864.9 1.38D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 303 -760.3887053301 -2.39D-12 4.79D-09 3.74D-08 25947.7 1.39D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 304 -760.3887053301 7.96D-13 4.82D-09 3.74D-08 26030.3 1.39D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 305 -760.3887053301 8.64D-12 4.84D-09 3.74D-08 26108.2 1.40D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 306 -760.3887053301 -9.21D-12 4.86D-09 3.74D-08 26191.1 1.40D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 307 -760.3887053301 5.12D-12 4.89D-09 3.74D-08 26278.8 1.41D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 308 -760.3887053301 -2.50D-12 4.91D-09 3.74D-08 26361.2 1.42D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 309 -760.3887053301 -3.41D-13 4.93D-09 3.74D-08 26445.0 1.42D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 310 -760.3887053301 -2.05D-12 4.95D-09 3.74D-08 26527.0 1.43D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 311 -760.3887053301 3.98D-12 4.98D-09 3.74D-08 26611.6 1.43D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 312 -760.3887053301 -2.96D-12 5.00D-09 3.74D-08 26693.3 1.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 313 -760.3887053301 5.46D-12 5.03D-09 3.74D-08 26777.2 1.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 314 -760.3887053301 -7.05D-12 5.05D-09 3.74D-08 26860.0 1.45D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 315 -760.3887053301 -4.55D-13 5.07D-09 3.74D-08 26948.9 1.45D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 316 -760.3887053301 5.12D-12 5.10D-09 3.74D-08 27036.6 1.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 317 -760.3887053301 2.39D-12 5.12D-09 3.74D-08 27120.7 1.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 318 -760.3887053301 9.09D-13 5.15D-09 3.74D-08 27201.9 1.47D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 319 -760.3887053301 2.27D-13 5.17D-09 3.74D-08 27287.6 1.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 320 -760.3887053301 -5.68D-13 5.19D-09 3.74D-08 27371.4 1.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 321 -760.3887053301 -6.93D-12 5.22D-09 3.74D-08 27461.3 1.49D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 322 -760.3887053301 -4.66D-12 5.24D-09 3.74D-08 27551.1 1.49D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 323 -760.3887053301 8.87D-12 5.27D-09 3.74D-08 27632.0 1.50D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 324 -760.3887053301 2.50D-12 5.29D-09 3.74D-08 27713.4 1.50D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 325 -760.3887053301 1.02D-12 5.32D-09 3.74D-08 27795.4 1.51D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 326 -760.3887053301 -7.28D-12 5.34D-09 3.74D-08 27876.8 1.52D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 327 -760.3887053301 3.98D-12 5.37D-09 3.74D-08 27958.3 1.52D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 328 -760.3887053301 6.03D-12 5.40D-09 3.74D-08 28042.2 1.53D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 329 -760.3887053301 -8.64D-12 5.42D-09 3.74D-08 28125.0 1.53D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 330 -760.3887053301 -2.27D-12 5.45D-09 3.74D-08 28207.7 1.54D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 331 -760.3887053301 1.25D-12 5.47D-09 3.74D-08 28288.4 1.55D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 332 -760.3887053301 9.09D-13 5.50D-09 3.74D-08 28372.3 1.55D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 333 -760.3887053301 -5.68D-12 5.53D-09 3.74D-08 28455.0 1.56D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 334 -760.3887053301 2.05D-12 5.55D-09 3.74D-08 28537.6 1.56D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 335 -760.3887053301 1.93D-12 5.58D-09 3.74D-08 28620.3 1.57D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 336 -760.3887053301 -6.82D-13 5.61D-09 3.74D-08 28704.3 1.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 337 -760.3887053301 -3.98D-12 5.63D-09 3.74D-08 28784.9 1.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 338 -760.3887053301 2.84D-12 5.66D-09 3.74D-08 28870.1 1.59D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 339 -760.3887053301 2.16D-12 5.69D-09 3.74D-08 28952.7 1.60D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 340 -760.3887053301 -1.25D-12 5.72D-09 3.74D-08 29038.6 1.60D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 341 -760.3887053301 -2.16D-12 5.74D-09 3.74D-08 29119.7 1.61D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 342 -760.3887053301 -4.09D-12 5.77D-09 3.74D-08 29204.1 1.61D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 343 -760.3887053301 2.50D-12 5.80D-09 3.74D-08 29287.2 1.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 344 -760.3887053301 -4.77D-12 5.83D-09 3.74D-08 29373.5 1.63D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 345 -760.3887053301 3.30D-12 5.85D-09 3.74D-08 29454.2 1.63D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 346 -760.3887053301 0.00D+00 5.88D-09 3.74D-08 29538.9 1.64D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 347 -760.3887053301 2.39D-12 5.91D-09 3.74D-08 29621.3 1.65D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 348 -760.3887053301 4.89D-12 5.94D-09 3.74D-08 29702.0 1.65D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 349 -760.3887053301 -2.61D-12 5.97D-09 3.74D-08 29787.3 1.66D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 350 -760.3887053301 3.41D-13 6.00D-09 3.74D-08 29871.1 1.67D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 351 -760.3887053301 5.68D-13 6.03D-09 3.74D-08 29958.0 1.67D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 352 -760.3887053301 -4.89D-12 6.06D-09 3.74D-08 30039.6 1.68D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 353 -760.3887053301 1.08D-11 6.09D-09 3.74D-08 30118.4 1.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 354 -760.3887053301 -1.18D-11 6.12D-09 3.74D-08 30202.3 1.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 355 -760.3887053301 3.52D-12 6.15D-09 3.74D-08 30283.6 1.70D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 356 -760.3887053301 7.62D-12 6.18D-09 3.74D-08 30374.8 1.71D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 357 -760.3887053301 1.48D-12 6.21D-09 3.74D-08 30457.0 1.71D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 358 -760.3887053301 -8.07D-12 6.24D-09 3.74D-08 30543.5 1.72D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 359 -760.3887053301 4.21D-12 6.27D-09 3.74D-08 30632.9 1.73D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 360 -760.3887053301 -1.02D-12 6.30D-09 3.74D-08 30714.4 1.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 361 -760.3887053301 -2.27D-12 6.33D-09 3.74D-08 30797.9 1.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 362 -760.3887053301 -3.41D-13 6.36D-09 3.74D-08 30881.3 1.75D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 363 -760.3887053301 -1.48D-12 6.39D-09 3.74D-08 30962.0 1.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 364 -760.3887053301 -3.75D-12 6.42D-09 3.74D-08 31046.7 1.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 365 -760.3887053301 3.98D-12 6.45D-09 3.74D-08 31131.8 1.77D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 366 -760.3887053301 -5.80D-12 6.48D-09 3.74D-08 31213.8 1.78D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 367 -760.3887053301 9.78D-12 6.52D-09 3.74D-08 31301.3 1.79D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 368 -760.3887053301 -7.16D-12 6.55D-09 3.74D-08 31386.0 1.79D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 369 -760.3887053301 -1.14D-12 6.58D-09 3.74D-08 31468.5 1.80D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 370 -760.3887053301 -6.82D-13 6.61D-09 3.74D-08 31553.3 1.81D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 371 -760.3887053301 -6.82D-13 6.64D-09 3.74D-08 31634.7 1.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 372 -760.3887053301 5.46D-12 6.68D-09 3.74D-08 31718.3 1.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 373 -760.3887053301 -3.41D-13 6.71D-09 3.74D-08 31799.4 1.83D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 374 -760.3887053301 2.16D-12 6.74D-09 3.74D-08 31882.4 1.84D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 375 -760.3887053301 1.59D-12 6.78D-09 3.74D-08 31968.8 1.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 376 -760.3887053301 1.14D-12 6.81D-09 3.74D-08 32049.1 1.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 377 -760.3887053301 -6.25D-12 6.84D-09 3.74D-08 32135.6 1.86D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 378 -760.3887053301 5.46D-12 6.88D-09 3.74D-08 32225.7 1.87D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 379 -760.3887053301 2.16D-12 6.91D-09 3.74D-08 32307.6 1.88D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 380 -760.3887053301 -7.62D-12 6.95D-09 3.74D-08 32390.6 1.88D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 381 -760.3887053301 3.75D-12 6.98D-09 3.74D-08 32475.9 1.89D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 382 -760.3887053301 -2.16D-12 7.01D-09 3.74D-08 32557.2 1.90D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 383 -760.3887053301 2.27D-13 7.05D-09 3.74D-08 32646.2 1.91D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 384 -760.3887053301 -2.73D-12 7.08D-09 3.74D-08 32730.5 1.92D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 385 -760.3887053301 7.16D-12 7.12D-09 3.74D-08 32811.5 1.92D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 386 -760.3887053301 -2.27D-12 7.15D-09 3.74D-08 32895.0 1.93D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 387 -760.3887053301 -2.50D-12 7.19D-09 3.74D-08 32984.0 1.94D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 388 -760.3887053301 -1.59D-12 7.23D-09 3.74D-08 33066.4 1.95D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 389 -760.3887053301 5.46D-12 7.26D-09 3.74D-08 33156.1 1.96D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 390 -760.3887053301 6.25D-12 7.30D-09 3.74D-08 33244.4 1.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 391 -760.3887053301 -7.73D-12 7.33D-09 3.74D-08 33323.2 1.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 392 -760.3887053301 1.02D-12 7.37D-09 3.74D-08 33416.4 1.98D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 393 -760.3887053301 3.98D-12 7.41D-09 3.74D-08 33508.7 1.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 394 -760.3887053301 -2.61D-12 7.44D-09 3.74D-08 33596.7 2.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 395 -760.3887053301 -6.82D-13 7.48D-09 3.74D-08 33685.9 2.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 396 -760.3887053301 -8.07D-12 7.52D-09 3.74D-08 33765.8 2.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 397 -760.3887053301 6.48D-12 7.55D-09 3.74D-08 33850.8 2.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 398 -760.3887053301 -1.82D-12 7.59D-09 3.74D-08 33937.8 2.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 399 -760.3887053301 1.93D-12 7.63D-09 3.74D-08 34023.3 2.04D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 400 -760.3887053301 -5.34D-12 7.67D-09 3.74D-08 34109.3 2.05D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 401 -760.3887053301 5.91D-12 7.71D-09 3.74D-08 34198.2 2.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 402 -760.3887053301 -1.48D-12 7.75D-09 3.74D-08 34289.4 2.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 403 -760.3887053301 1.25D-12 7.78D-09 3.74D-08 34381.2 2.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 404 -760.3887053301 -2.05D-12 7.82D-09 3.74D-08 34468.9 2.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 405 -760.3887053301 2.84D-12 7.86D-09 3.74D-08 34554.6 2.10D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 406 -760.3887053301 -4.89D-12 7.90D-09 3.74D-08 34635.8 2.10D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 407 -760.3887053301 -7.96D-13 7.94D-09 3.74D-08 34724.1 2.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 408 -760.3887053301 4.21D-12 7.98D-09 3.74D-08 34806.7 2.12D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 409 -760.3887053301 6.82D-13 8.02D-09 3.74D-08 34890.7 2.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 410 -760.3887053301 1.59D-12 8.06D-09 3.74D-08 34978.7 2.14D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 411 -760.3887053301 -4.55D-13 8.10D-09 3.74D-08 35065.9 2.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 412 -760.3887053301 -3.18D-12 8.14D-09 3.74D-08 35145.8 2.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 413 -760.3887053301 2.27D-12 8.18D-09 3.74D-08 35229.8 2.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 414 -760.3887053301 -2.73D-12 8.22D-09 3.74D-08 35311.7 2.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 415 -760.3887053301 -6.82D-13 8.27D-09 3.74D-08 35398.9 2.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 416 -760.3887053301 3.64D-12 8.31D-09 3.74D-08 35482.7 2.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 417 -760.3887053301 -1.71D-12 8.35D-09 3.74D-08 35566.7 2.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 418 -760.3887053301 2.05D-12 8.39D-09 3.74D-08 35649.7 2.22D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 419 -760.3887053301 -4.66D-12 8.43D-09 3.74D-08 35734.1 2.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 420 -760.3887053301 3.07D-12 8.48D-09 3.74D-08 35813.9 2.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 421 -760.3887053301 0.00D+00 8.52D-09 3.74D-08 35897.9 2.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 422 -760.3887053301 2.96D-12 8.56D-09 3.74D-08 35981.9 2.26D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 423 -760.3887053301 1.14D-12 8.60D-09 3.74D-08 36063.8 2.27D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 424 -760.3887053301 -8.30D-12 8.65D-09 3.74D-08 36146.7 2.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 425 -760.3887053301 5.68D-13 8.69D-09 3.74D-08 36230.6 2.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 426 -760.3887053301 -1.71D-12 8.74D-09 3.74D-08 36319.0 2.30D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 427 -760.3887053301 2.96D-12 8.78D-09 3.74D-08 36406.1 2.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 428 -760.3887053301 -3.07D-12 8.82D-09 3.74D-08 36490.2 2.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 429 -760.3887053301 6.93D-12 8.87D-09 3.74D-08 36573.8 2.33D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 430 -760.3887053301 1.71D-12 8.91D-09 3.74D-08 36652.4 2.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 431 -760.3887053301 -3.64D-12 8.96D-09 3.74D-08 36733.1 2.35D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 432 -760.3887053301 -4.55D-12 9.00D-09 3.74D-08 36812.9 2.36D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 433 -760.3887053301 0.00D+00 9.05D-09 3.74D-08 36895.2 2.37D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 434 -760.3887053301 -9.09D-13 9.10D-09 3.74D-08 36974.3 2.38D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 435 -760.3887053301 4.21D-12 9.14D-09 3.74D-08 37053.2 2.39D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 436 -760.3887053301 -2.27D-12 9.19D-09 3.74D-08 37134.0 2.40D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 437 -760.3887053301 -4.32D-12 9.23D-09 3.74D-08 37213.8 2.41D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 438 -760.3887053301 2.84D-12 9.28D-09 3.74D-08 37294.7 2.42D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 439 -760.3887053301 6.82D-12 9.33D-09 3.74D-08 37373.3 2.43D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 440 -760.3887053301 -7.62D-12 9.38D-09 3.74D-08 37454.2 2.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 441 -760.3887053302 -5.00D-12 9.42D-09 3.74D-08 37534.0 2.45D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 442 -760.3887053301 9.09D-13 9.47D-09 3.74D-08 37609.7 2.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 443 -760.3887053302 -4.21D-12 9.52D-09 3.74D-08 37694.5 2.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 444 -760.3887053302 2.50D-12 9.57D-09 3.74D-08 37774.3 2.49D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 445 -760.3887053301 3.18D-12 9.62D-09 3.74D-08 37852.9 2.50D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 446 -760.3887053301 5.34D-12 9.67D-09 3.74D-08 37935.3 2.51D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 447 -760.3887053301 -2.27D-12 9.71D-09 3.74D-08 38015.2 2.52D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 448 -760.3887053301 1.71D-12 9.76D-09 3.74D-08 38097.0 2.53D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 449 -760.3887053301 -5.68D-13 9.81D-09 3.74D-08 38178.7 2.54D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 450 -760.3887053301 2.27D-13 9.86D-09 3.74D-08 38258.3 2.55D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 451 -760.3887053301 -4.55D-12 9.91D-09 3.74D-08 38339.8 2.57D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 452 -760.3887053301 -2.27D-13 9.97D-09 3.74D-08 38422.0 2.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 453 -760.3887053302 -2.96D-12 1.00D-08 3.74D-08 38507.4 2.59D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 454 -760.3887053301 5.80D-12 1.01D-08 3.74D-08 38592.8 2.60D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 455 -760.3887053301 -4.43D-12 1.01D-08 3.74D-08 38678.6 2.61D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 456 -760.3887053302 -1.93D-12 1.02D-08 3.74D-08 38761.2 2.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 457 -760.3887053302 9.09D-13 1.02D-08 3.74D-08 38844.0 2.64D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 458 -760.3887053302 -1.02D-11 1.03D-08 3.74D-08 38928.4 2.65D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 459 -760.3887053302 9.55D-12 1.03D-08 3.74D-08 39013.6 2.66D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 460 -760.3887053302 -3.07D-12 1.04D-08 3.74D-08 39102.3 2.67D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 461 -760.3887053302 -9.09D-13 1.04D-08 3.74D-08 39186.2 2.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 462 -760.3887053302 4.66D-12 1.05D-08 3.74D-08 39273.1 2.70D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 463 -760.3887053302 5.68D-13 1.05D-08 3.74D-08 39362.9 2.71D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 464 -760.3887053301 1.48D-12 1.06D-08 3.74D-08 39445.4 2.72D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 465 -760.3887053302 -3.41D-12 1.06D-08 3.74D-08 39531.2 2.73D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 466 -760.3887053301 3.98D-12 1.07D-08 3.74D-08 39613.1 2.75D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 467 -760.3887053302 -2.61D-12 1.08D-08 3.74D-08 39698.4 2.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 468 -760.3887053301 3.75D-12 1.08D-08 3.74D-08 39783.9 2.77D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 469 -760.3887053302 -5.00D-12 1.09D-08 3.74D-08 39866.3 2.79D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 470 -760.3887053302 -4.43D-12 1.09D-08 3.74D-08 39948.6 2.80D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 471 -760.3887053302 -2.05D-12 1.10D-08 3.74D-08 40037.0 2.81D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 472 -760.3887053302 -3.41D-13 1.10D-08 3.74D-08 40121.9 2.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 473 -760.3887053302 6.14D-12 1.11D-08 3.74D-08 40206.9 2.84D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 474 -760.3887053302 1.71D-12 1.12D-08 3.74D-08 40289.8 2.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 475 -760.3887053302 -2.27D-12 1.12D-08 3.74D-08 40373.7 2.86D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 476 -760.3887053302 -2.39D-12 1.13D-08 3.74D-08 40456.3 2.88D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 477 -760.3887053302 5.46D-12 1.13D-08 3.74D-08 40539.1 2.89D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 478 -760.3887053301 7.96D-13 1.14D-08 3.74D-08 40626.1 2.90D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 479 -760.3887053302 -7.96D-13 1.14D-08 3.74D-08 40712.0 2.92D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 480 -760.3887053302 -5.68D-13 1.15D-08 3.74D-08 40794.1 2.93D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 481 -760.3887053302 -6.82D-12 1.16D-08 3.74D-08 40879.4 2.94D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 482 -760.3887053301 1.18D-11 1.16D-08 3.74D-08 40959.5 2.96D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 483 -760.3887053302 -8.98D-12 1.17D-08 3.74D-08 41045.9 2.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 484 -760.3887053301 6.93D-12 1.17D-08 3.74D-08 41129.8 2.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 485 -760.3887053302 -8.41D-12 1.18D-08 3.74D-08 41213.2 3.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 486 -760.3887053302 -1.36D-12 1.19D-08 3.74D-08 41303.9 3.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 487 -760.3887053302 4.89D-12 1.19D-08 3.74D-08 41388.4 3.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 488 -760.3887053302 -6.03D-12 1.20D-08 3.74D-08 41473.9 3.04D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 489 -760.3887053302 7.39D-12 1.20D-08 3.74D-08 41560.0 3.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 490 -760.3887053301 2.50D-12 1.21D-08 3.74D-08 41641.9 3.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 491 -760.3887053302 -1.59D-12 1.22D-08 3.74D-08 41727.6 3.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 492 -760.3887053301 3.41D-12 1.22D-08 3.74D-08 41809.9 3.10D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 493 -760.3887053302 -3.98D-12 1.23D-08 3.74D-08 41897.3 3.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 494 -760.3887053302 -9.21D-12 1.24D-08 3.74D-08 41983.0 3.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 495 -760.3887053302 2.96D-12 1.24D-08 3.74D-08 42062.9 3.14D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 496 -760.3887053302 2.27D-12 1.25D-08 3.74D-08 42146.5 3.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 497 -760.3887053302 -7.39D-12 1.26D-08 3.74D-08 42231.6 3.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 498 -760.3887053302 3.30D-12 1.26D-08 3.74D-08 42317.3 3.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 499 -760.3887053302 -3.41D-13 1.27D-08 3.74D-08 42405.7 3.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 500 -760.3887053302 4.77D-12 1.27D-08 3.74D-08 42493.9 3.22D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 501 -760.3887053302 -7.96D-13 1.28D-08 3.74D-08 42575.0 3.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 502 -760.3887053302 -3.52D-12 1.29D-08 3.74D-08 42657.0 3.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 503 -760.3887053302 2.73D-12 1.29D-08 3.74D-08 42740.5 3.26D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 504 -760.3887053302 1.36D-12 1.30D-08 3.74D-08 42824.4 3.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 505 -760.3887053302 2.96D-12 1.31D-08 3.74D-08 42908.4 3.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 506 -760.3887053302 -5.91D-12 1.31D-08 3.74D-08 42991.5 3.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 507 -760.3887053302 4.55D-13 1.32D-08 3.74D-08 43078.3 3.33D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 508 -760.3887053302 -3.41D-12 1.33D-08 3.74D-08 43163.2 3.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 509 -760.3887053302 3.18D-12 1.34D-08 3.74D-08 43248.4 3.36D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 510 -760.3887053302 1.02D-12 1.34D-08 3.74D-08 43337.4 3.37D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 511 -760.3887053302 -7.39D-12 1.35D-08 3.74D-08 43420.0 3.39D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 512 -760.3887053302 0.00D+00 1.36D-08 3.74D-08 43500.5 3.41D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 513 -760.3887053302 4.66D-12 1.36D-08 3.74D-08 43586.8 3.42D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 514 -760.3887053302 5.34D-12 1.37D-08 3.74D-08 43675.5 3.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 515 -760.3887053302 -2.61D-12 1.38D-08 3.74D-08 43758.4 3.45D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 516 -760.3887053302 -9.09D-13 1.38D-08 3.74D-08 43850.7 3.47D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 517 -760.3887053302 -3.07D-12 1.39D-08 3.74D-08 43939.7 3.49D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 518 -760.3887053302 1.82D-12 1.40D-08 3.74D-08 44028.6 3.50D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 519 -760.3887053302 1.59D-12 1.41D-08 3.74D-08 44106.5 3.52D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 520 -760.3887053302 3.64D-12 1.41D-08 3.74D-08 44188.2 3.54D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 521 -760.3887053302 -3.07D-12 1.42D-08 3.74D-08 44279.0 3.55D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 522 -760.3887053302 -1.14D-13 1.43D-08 3.74D-08 44366.5 3.57D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 523 -760.3887053302 2.27D-12 1.44D-08 3.74D-08 44451.2 3.59D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 524 -760.3887053302 -5.57D-12 1.44D-08 3.74D-08 44529.3 3.61D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 525 -760.3887053302 -5.68D-13 1.45D-08 3.74D-08 44612.6 3.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 526 -760.3887053302 1.02D-12 1.46D-08 3.74D-08 44692.4 3.64D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 527 -760.3887053302 -5.57D-12 1.47D-08 3.74D-08 44777.5 3.66D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 528 -760.3887053302 6.71D-12 1.47D-08 3.74D-08 44860.5 3.68D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 529 -760.3887053302 -3.18D-12 1.48D-08 3.74D-08 44944.9 3.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 530 -760.3887053302 9.09D-13 1.49D-08 3.74D-08 45029.3 3.71D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 531 -760.3887053302 4.66D-12 1.50D-08 3.74D-08 45112.0 3.73D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 532 -760.3887053302 1.93D-12 1.51D-08 3.74D-08 45195.9 3.75D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 533 -760.3887053302 1.59D-12 1.51D-08 3.74D-08 45278.8 3.77D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 534 -760.3887053302 -6.14D-12 1.52D-08 3.74D-08 45361.9 3.78D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 535 -760.3887053302 -1.25D-12 1.53D-08 3.74D-08 45439.8 3.80D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 536 -760.3887053302 2.61D-12 1.54D-08 3.74D-08 45522.9 3.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 537 -760.3887053302 4.43D-12 1.54D-08 3.74D-08 45604.6 3.84D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 538 -760.3887053302 -6.14D-12 1.55D-08 3.74D-08 45687.4 3.86D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 539 -760.3887053302 -3.18D-12 1.56D-08 3.74D-08 45765.3 3.88D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 540 -760.3887053302 3.41D-13 1.57D-08 3.74D-08 45848.4 3.89D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 541 -760.3887053302 -4.43D-12 1.58D-08 3.74D-08 45930.9 3.91D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 542 -760.3887053302 4.77D-12 1.59D-08 3.74D-08 46014.0 3.93D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 543 -760.3887053302 -3.41D-13 1.59D-08 3.74D-08 46102.0 3.95D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 544 -760.3887053302 1.93D-12 1.60D-08 3.74D-08 46186.6 3.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 545 -760.3887053302 -8.41D-12 1.61D-08 3.74D-08 46269.7 3.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 546 -760.3887053302 2.84D-12 1.62D-08 3.74D-08 46354.8 4.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 547 -760.3887053302 0.00D+00 1.63D-08 3.74D-08 46435.5 4.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 548 -760.3887053302 4.21D-12 1.64D-08 3.74D-08 46522.4 4.05D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 549 -760.3887053302 -5.91D-12 1.64D-08 3.74D-08 46605.7 4.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 550 -760.3887053302 1.02D-12 1.65D-08 3.74D-08 46683.6 4.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 551 -760.3887053302 7.96D-13 1.66D-08 3.74D-08 46766.8 4.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 552 -760.3887053302 4.55D-12 1.67D-08 3.74D-08 46848.7 4.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 553 -760.3887053302 -6.82D-12 1.68D-08 3.74D-08 46931.3 4.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 554 -760.3887053302 -4.55D-13 1.69D-08 3.74D-08 47023.6 4.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 555 -760.3887053302 -1.71D-12 1.70D-08 3.74D-08 47109.9 4.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 556 -760.3887053302 4.43D-12 1.71D-08 3.74D-08 47191.4 4.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 557 -760.3887053302 1.71D-12 1.71D-08 3.74D-08 47276.7 4.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 558 -760.3887053302 -6.37D-12 1.72D-08 3.74D-08 47361.9 4.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 559 -760.3887053302 -1.14D-13 1.73D-08 3.74D-08 47445.3 4.27D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 560 -760.3887053302 1.82D-12 1.74D-08 3.74D-08 47530.9 4.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 561 -760.3887053302 -6.82D-12 1.75D-08 3.74D-08 47615.7 4.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 562 -760.3887053302 2.27D-12 1.76D-08 3.74D-08 47697.8 4.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 563 -760.3887053302 1.02D-12 1.77D-08 3.74D-08 47776.4 4.36D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 564 -760.3887053302 -4.55D-13 1.78D-08 3.74D-08 47857.5 4.38D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 565 -760.3887053302 2.27D-12 1.79D-08 3.74D-08 47941.7 4.40D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 566 -760.3887053302 -5.46D-12 1.80D-08 3.74D-08 48025.9 4.42D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 567 -760.3887053302 3.75D-12 1.81D-08 3.74D-08 48111.6 4.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 568 -760.3887053302 -6.25D-12 1.82D-08 3.74D-08 48195.8 4.47D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 569 -760.3887053302 4.21D-12 1.83D-08 3.74D-08 48277.9 4.49D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 570 -760.3887053302 -6.37D-12 1.84D-08 3.74D-08 48365.6 4.51D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 571 -760.3887053302 -1.71D-12 1.85D-08 3.74D-08 48450.1 4.53D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 572 -760.3887053302 4.66D-12 1.86D-08 3.74D-08 48536.2 4.55D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 573 -760.3887053302 2.84D-12 1.86D-08 3.74D-08 48616.8 4.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 574 -760.3887053302 -3.07D-12 1.87D-08 3.74D-08 48705.3 4.60D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 575 -760.3887053302 1.71D-12 1.88D-08 3.74D-08 48789.0 4.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 576 -760.3887053302 -3.30D-12 1.89D-08 3.74D-08 48879.4 4.65D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 577 -760.3887053302 1.48D-12 1.90D-08 3.74D-08 48960.5 4.67D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 578 -760.3887053302 7.96D-13 1.91D-08 3.74D-08 49041.7 4.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 579 -760.3887053302 -2.50D-12 1.92D-08 3.74D-08 49129.5 4.72D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 580 -760.3887053302 -4.89D-12 1.93D-08 3.74D-08 49212.1 4.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 581 -760.3887053302 6.59D-12 1.94D-08 3.74D-08 49293.4 4.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 582 -760.3887053302 -5.68D-13 1.96D-08 3.74D-08 49376.0 4.79D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 583 -760.3887053302 -2.50D-12 1.97D-08 3.74D-08 49457.1 4.81D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 584 -760.3887053302 5.34D-12 1.98D-08 3.74D-08 49542.1 4.83D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 585 -760.3887053302 2.05D-12 1.99D-08 3.74D-08 49623.0 4.86D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 586 -760.3887053302 -3.41D-12 2.00D-08 3.74D-08 49703.8 4.88D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 587 -760.3887053302 1.48D-12 2.01D-08 3.74D-08 49787.3 4.91D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 588 -760.3887053302 3.41D-13 2.02D-08 3.74D-08 49871.3 4.93D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 589 -760.3887053302 -5.34D-12 2.03D-08 3.74D-08 49951.1 4.96D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 590 -760.3887053302 -2.39D-12 2.04D-08 3.74D-08 50031.5 4.98D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 591 -760.3887053302 -1.25D-12 2.05D-08 3.74D-08 50112.6 5.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 592 -760.3887053302 -1.71D-12 2.06D-08 3.74D-08 50194.2 5.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 593 -760.3887053302 -4.21D-12 2.07D-08 3.74D-08 50282.1 5.05D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 594 -760.3887053302 9.55D-12 2.08D-08 3.74D-08 50364.0 5.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 595 -760.3887053302 -2.16D-12 2.09D-08 3.74D-08 50446.7 5.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 596 -760.3887053302 -2.61D-12 2.10D-08 3.74D-08 50527.6 5.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 597 -760.3887053302 0.00D+00 2.12D-08 3.74D-08 50612.6 5.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 598 -760.3887053302 -1.14D-12 2.13D-08 3.74D-08 50694.7 5.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 599 -760.3887053302 -1.14D-13 2.14D-08 3.74D-08 50777.9 5.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 600 -760.3887053302 -2.16D-12 2.15D-08 3.74D-08 50858.9 5.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 601 -760.3887053302 6.25D-12 2.16D-08 3.74D-08 50941.1 5.26D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 602 -760.3887053302 -7.50D-12 2.17D-08 3.74D-08 51020.7 5.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 603 -760.3887053302 1.71D-12 2.18D-08 3.74D-08 51105.9 5.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 604 -760.3887053302 0.00D+00 2.20D-08 3.74D-08 51189.7 5.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 605 -760.3887053302 -1.14D-13 2.21D-08 3.74D-08 51273.1 5.37D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 606 -760.3887053302 -3.87D-12 2.22D-08 3.74D-08 51356.8 5.39D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 607 -760.3887053302 2.05D-12 2.23D-08 3.74D-08 51438.8 5.42D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 608 -760.3887053302 -1.82D-12 2.24D-08 3.74D-08 51525.3 5.45D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 609 -760.3887053302 2.50D-12 2.25D-08 3.74D-08 51610.0 5.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 610 -760.3887053302 -1.14D-13 2.27D-08 3.74D-08 51696.2 5.50D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 611 -760.3887053302 -3.52D-12 2.28D-08 3.74D-08 51779.1 5.53D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 612 -760.3887053302 -4.55D-13 2.29D-08 3.74D-08 51868.2 5.56D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 613 -760.3887053302 -3.41D-12 2.30D-08 3.74D-08 51953.5 5.59D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 614 -760.3887053302 -1.14D-12 2.31D-08 3.74D-08 52040.2 5.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 615 -760.3887053302 3.30D-12 2.33D-08 3.74D-08 52121.8 5.64D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 616 -760.3887053302 2.50D-12 2.34D-08 3.74D-08 52212.2 5.67D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 617 -760.3887053302 1.59D-12 2.35D-08 3.74D-08 52295.7 5.70D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 618 -760.3887053302 -3.64D-12 2.36D-08 3.74D-08 52377.9 5.73D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 619 -760.3887053302 -2.27D-12 2.38D-08 3.74D-08 52464.1 5.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 620 -760.3887053302 -3.98D-12 2.39D-08 3.74D-08 52550.4 5.79D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 621 -760.3887053302 1.00D-11 2.40D-08 3.74D-08 52634.0 5.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 622 -760.3887053302 -6.71D-12 2.41D-08 3.74D-08 52716.3 5.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 623 -760.3887053302 -1.71D-12 2.43D-08 3.74D-08 52806.1 5.88D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 624 -760.3887053302 -1.14D-13 2.44D-08 3.74D-08 52892.7 5.91D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 625 -760.3887053302 -1.25D-12 2.45D-08 3.74D-08 52980.8 5.94D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 626 -760.3887053302 -4.89D-12 2.47D-08 3.74D-08 53063.5 5.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 627 -760.3887053302 5.91D-12 2.48D-08 3.74D-08 53149.5 6.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 628 -760.3887053302 -3.87D-12 2.49D-08 3.74D-08 53237.9 6.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 629 -760.3887053302 -1.36D-12 2.51D-08 3.74D-08 53320.3 6.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 630 -760.3887053302 -3.41D-12 2.52D-08 3.74D-08 53405.5 6.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 631 -760.3887053302 9.44D-12 2.53D-08 3.74D-08 53488.3 6.12D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 632 -760.3887053302 -1.41D-11 2.55D-08 3.74D-08 53574.7 6.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 633 -760.3887053302 -2.39D-12 2.56D-08 3.74D-08 53658.6 6.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 634 -760.3887053302 5.23D-12 2.57D-08 3.74D-08 53739.7 6.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 635 -760.3887053302 4.43D-12 2.59D-08 3.74D-08 53823.9 6.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 636 -760.3887053302 -4.55D-13 2.60D-08 3.74D-08 53906.8 6.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 637 -760.3887053302 -3.30D-12 2.61D-08 3.74D-08 53989.0 6.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 638 -760.3887053302 -4.55D-13 2.63D-08 3.74D-08 54072.1 6.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 639 -760.3887053302 2.27D-12 2.64D-08 3.74D-08 54152.0 6.37D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 640 -760.3887053302 -3.75D-12 2.66D-08 3.74D-08 54231.7 6.41D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 641 -760.3887053302 2.27D-12 2.67D-08 3.74D-08 54313.3 6.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 642 -760.3887053302 -2.27D-13 2.68D-08 3.74D-08 54396.6 6.47D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 643 -760.3887053302 3.30D-12 2.70D-08 3.74D-08 54479.2 6.50D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 644 -760.3887053302 -5.12D-12 2.71D-08 3.74D-08 54562.1 6.54D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 645 -760.3887053302 -6.37D-12 2.73D-08 3.74D-08 54648.3 6.57D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 646 -760.3887053302 6.93D-12 2.74D-08 3.74D-08 54737.1 6.60D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 647 -760.3887053302 -1.27D-11 2.76D-08 3.74D-08 54826.6 6.64D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 648 -760.3887053302 1.07D-11 2.77D-08 3.74D-08 54920.3 6.67D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 649 -760.3887053302 4.55D-12 2.79D-08 3.74D-08 55009.7 6.71D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 650 -760.3887053302 -1.01D-11 2.80D-08 3.74D-08 55092.7 6.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 651 -760.3887053302 -5.91D-12 2.82D-08 3.74D-08 55178.9 6.78D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 652 -760.3887053302 5.80D-12 2.83D-08 3.74D-08 55266.4 6.81D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 653 -760.3887053302 -1.36D-12 2.85D-08 3.74D-08 55355.8 6.84D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 654 -760.3887053302 -1.71D-12 2.86D-08 3.74D-08 55444.8 6.88D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 655 -760.3887053302 -4.55D-12 2.88D-08 3.74D-08 55537.6 6.91D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 656 -760.3887053302 7.16D-12 2.89D-08 3.74D-08 55625.9 6.95D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 657 -760.3887053302 -9.78D-12 2.91D-08 3.74D-08 55715.4 6.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 658 -760.3887053302 -2.05D-12 2.92D-08 3.74D-08 55795.9 7.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 659 -760.3887053302 -5.57D-12 2.94D-08 3.74D-08 55883.8 7.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 660 -760.3887053302 7.84D-12 2.95D-08 3.74D-08 55975.4 7.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 661 -760.3887053302 4.89D-12 2.97D-08 3.74D-08 56055.7 7.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 662 -760.3887053302 -1.02D-12 2.98D-08 3.74D-08 56144.5 7.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 663 -760.3887053302 -5.34D-12 3.00D-08 3.74D-08 56227.0 7.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 664 -760.3887053302 3.64D-12 3.02D-08 3.74D-08 56307.8 7.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 665 -760.3887053302 -6.25D-12 3.03D-08 3.74D-08 56387.4 7.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 666 -760.3887053302 1.59D-12 3.05D-08 3.74D-08 56473.6 7.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 667 -760.3887053302 -1.48D-12 3.06D-08 3.74D-08 56559.5 7.35D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 668 -760.3887053302 -1.14D-13 3.08D-08 3.74D-08 56651.0 7.39D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 669 -760.3887053302 2.84D-12 3.10D-08 3.74D-08 56732.4 7.43D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 670 -760.3887053302 -4.32D-12 3.11D-08 3.74D-08 56821.2 7.47D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 671 -760.3887053302 1.48D-12 3.13D-08 3.74D-08 56911.5 7.51D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 672 -760.3887053302 -1.71D-12 3.15D-08 3.74D-08 56994.4 7.54D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 673 -760.3887053302 -2.73D-12 3.16D-08 3.74D-08 57073.7 7.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 674 -760.3887053302 1.14D-12 3.18D-08 3.74D-08 57154.7 7.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 675 -760.3887053302 -7.05D-12 3.20D-08 3.74D-08 57235.8 7.66D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 676 -760.3887053302 -7.96D-13 3.22D-08 3.74D-08 57315.7 7.70D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 677 -760.3887053302 2.39D-12 3.23D-08 3.74D-08 57396.4 7.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 678 -760.3887053302 -6.59D-12 3.25D-08 3.74D-08 57475.0 7.78D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 679 -760.3887053302 -2.84D-12 3.27D-08 3.74D-08 57554.8 7.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 680 -760.3887053302 1.93D-12 3.28D-08 3.74D-08 57635.6 7.86D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 681 -760.3887053303 -2.50D-12 3.30D-08 3.74D-08 57714.2 7.90D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 682 -760.3887053302 5.68D-12 3.32D-08 3.74D-08 57792.8 7.94D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 683 -760.3887053302 -3.64D-12 3.34D-08 3.74D-08 57871.8 7.98D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 684 -760.3887053303 -3.64D-12 3.35D-08 3.74D-08 57954.5 8.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 685 -760.3887053302 9.32D-12 3.37D-08 3.74D-08 58033.6 8.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 686 -760.3887053303 -1.77D-11 3.39D-08 3.74D-08 58113.2 8.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 687 -760.3887053303 5.80D-12 3.41D-08 3.74D-08 58194.3 8.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 688 -760.3887053303 -7.96D-13 3.43D-08 3.74D-08 58273.6 8.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 689 -760.3887053303 2.16D-12 3.45D-08 3.74D-08 58355.6 8.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 690 -760.3887053303 -4.55D-12 3.46D-08 3.74D-08 58444.2 8.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 691 -760.3887053303 1.82D-12 3.48D-08 3.74D-08 58526.7 8.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 692 -760.3887053303 -5.46D-12 3.50D-08 3.74D-08 58611.9 8.36D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 693 -760.3887053303 -9.09D-13 3.52D-08 3.74D-08 58696.8 8.41D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 694 -760.3887053303 -1.59D-12 3.54D-08 3.74D-08 58781.0 8.45D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 695 -760.3887053303 2.73D-12 3.56D-08 3.74D-08 58863.6 8.49D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 696 -760.3887053303 -5.23D-12 3.58D-08 3.74D-08 58947.5 8.54D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 697 -760.3887053303 -1.48D-12 3.60D-08 3.74D-08 59031.6 8.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 698 -760.3887053303 -4.55D-13 3.61D-08 3.74D-08 59117.5 8.63D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 699 -760.3887053303 -7.28D-12 3.63D-08 3.74D-08 59207.5 8.67D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 700 -760.3887053303 7.62D-12 3.65D-08 3.74D-08 59292.7 8.72D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 701 -760.3887053303 -5.34D-12 3.67D-08 3.74D-08 59383.1 8.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 702 -760.3887053303 -4.66D-12 3.69D-08 3.74D-08 59470.3 8.81D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 703 -760.3887053303 2.27D-13 3.71D-08 3.74D-08 59549.0 8.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 704 -760.3887053303 -6.82D-13 3.73D-08 3.74D-08 59629.2 8.90D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 705 -760.3887053303 2.61D-12 3.75D-08 3.74D-08 59708.8 8.95D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 706 -760.3887053303 -2.96D-12 3.77D-08 3.74D-08 59796.1 8.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 707 -760.3887053303 3.07D-12 3.79D-08 3.74D-08 59878.7 9.04D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 708 -760.3887053303 -1.13D-11 3.81D-08 3.74D-08 59963.7 9.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 709 -760.3887053303 1.25D-12 3.83D-08 3.74D-08 60043.1 9.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 710 -760.3887053303 2.27D-12 3.85D-08 3.74D-08 60127.4 9.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 711 -760.3887053303 7.96D-13 3.87D-08 3.74D-08 60210.3 9.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 712 -760.3887053303 -7.05D-12 3.89D-08 3.74D-08 60289.7 9.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 713 -760.3887053303 -3.52D-12 3.92D-08 3.74D-08 60376.2 9.33D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 714 -760.3887053303 1.14D-13 3.94D-08 3.74D-08 60457.0 9.37D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 715 -760.3887053303 2.50D-12 3.96D-08 3.74D-08 60544.4 9.42D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 716 -760.3887053303 -5.57D-12 3.98D-08 3.74D-08 60628.5 9.47D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 717 -760.3887053303 -2.61D-12 4.00D-08 3.74D-08 60710.2 9.52D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 718 -760.3887053303 9.55D-12 4.02D-08 3.74D-08 60793.1 9.57D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 719 -760.3887053303 -1.31D-11 4.04D-08 3.74D-08 60872.6 9.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 720 -760.3887053303 1.14D-13 4.06D-08 3.74D-08 60954.0 9.67D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 721 -760.3887053303 -2.27D-13 4.09D-08 3.74D-08 61035.6 9.72D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 722 -760.3887053303 -1.48D-12 4.11D-08 3.74D-08 61116.3 9.77D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 723 -760.3887053303 -1.71D-12 4.13D-08 3.74D-08 61203.6 9.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 724 -760.3887053303 1.48D-12 4.15D-08 3.74D-08 61282.7 9.88D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 725 -760.3887053303 -2.50D-12 4.17D-08 3.74D-08 61370.5 9.93D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 726 -760.3887053303 -3.41D-13 4.20D-08 3.74D-08 61452.0 9.98D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 727 -760.3887053303 -1.02D-12 4.22D-08 3.74D-08 61537.2 1.00D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 728 -760.3887053303 -1.02D-12 4.24D-08 3.74D-08 61626.3 1.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 729 -760.3887053303 -5.68D-12 4.26D-08 3.74D-08 61712.0 1.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 730 -760.3887053303 -5.91D-12 4.29D-08 3.74D-08 61795.1 1.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 731 -760.3887053303 7.62D-12 4.31D-08 3.74D-08 61888.3 1.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 732 -760.3887053303 -4.32D-12 4.33D-08 3.74D-08 61979.4 1.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 733 -760.3887053303 -8.41D-12 4.36D-08 3.74D-08 62062.9 1.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 734 -760.3887053303 5.00D-12 4.38D-08 3.74D-08 62151.9 1.04D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 735 -760.3887053303 -5.68D-12 4.40D-08 3.74D-08 62247.1 1.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 736 -760.3887053303 -1.93D-12 4.43D-08 3.74D-08 62330.3 1.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 737 -760.3887053303 -4.55D-13 4.45D-08 3.74D-08 62424.0 1.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 738 -760.3887053303 -4.77D-12 4.47D-08 3.74D-08 62512.6 1.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 739 -760.3887053303 9.09D-13 4.50D-08 3.74D-08 62604.7 1.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 740 -760.3887053303 -5.12D-12 4.52D-08 3.74D-08 62692.4 1.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 741 -760.3887053303 -3.64D-12 4.55D-08 3.74D-08 62786.5 1.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 742 -760.3887053303 5.68D-13 4.57D-08 3.74D-08 62868.9 1.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 743 -760.3887053303 -3.98D-12 4.60D-08 3.74D-08 62965.9 1.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 744 -760.3887053303 -2.16D-12 4.62D-08 3.74D-08 63042.7 1.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 745 -760.3887053303 -1.14D-12 4.64D-08 3.74D-08 63135.0 1.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 746 -760.3887053304 -4.21D-12 4.67D-08 3.74D-08 63224.1 1.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 747 -760.3887053304 -7.96D-13 4.69D-08 3.74D-08 63310.1 1.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 748 -760.3887053303 3.52D-12 4.72D-08 3.74D-08 63398.9 1.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 749 -760.3887053304 -4.43D-12 4.74D-08 3.74D-08 63492.4 1.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 750 -760.3887053304 -5.68D-13 4.77D-08 3.74D-08 63582.0 1.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 751 -760.3887053304 -2.73D-12 4.80D-08 3.74D-08 63675.8 1.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 752 -760.3887053304 -6.37D-12 4.82D-08 3.74D-08 63766.1 1.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 753 -760.3887053304 -2.16D-12 4.85D-08 3.74D-08 63846.3 1.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 754 -760.3887053304 -8.41D-12 4.87D-08 3.74D-08 63932.2 1.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 755 -760.3887053304 2.39D-12 4.90D-08 3.74D-08 64028.7 1.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 756 -760.3887053304 -3.41D-12 4.93D-08 3.74D-08 64115.0 1.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 757 -760.3887053304 1.14D-13 4.95D-08 3.74D-08 64203.7 1.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 758 -760.3887053304 -2.61D-12 4.98D-08 3.74D-08 64292.7 1.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 759 -760.3887053304 2.05D-12 5.01D-08 3.74D-08 64378.9 1.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 760 -760.3887053304 -1.06D-11 5.03D-08 3.74D-08 64472.7 1.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 761 -760.3887053304 3.52D-12 5.06D-08 3.74D-08 64562.6 1.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 762 -760.3887053304 -5.23D-12 5.09D-08 3.74D-08 64655.9 1.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 763 -760.3887053304 1.71D-12 5.11D-08 3.74D-08 64745.6 1.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 764 -760.3887053304 -7.16D-12 5.14D-08 3.74D-08 64833.9 1.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 765 -760.3887053304 2.05D-12 5.17D-08 3.74D-08 64919.2 1.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 766 -760.3887053304 -9.09D-12 5.20D-08 3.74D-08 65011.5 1.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 767 -760.3887053304 -6.37D-12 5.22D-08 3.74D-08 65107.8 1.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 768 -760.3887053304 5.68D-13 5.25D-08 3.74D-08 65198.8 1.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 769 -760.3887053304 -5.68D-12 5.28D-08 3.74D-08 65281.2 1.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 770 -760.3887053304 3.87D-12 5.31D-08 3.74D-08 65376.1 1.26D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 771 -760.3887053304 -4.09D-12 5.34D-08 3.74D-08 65470.9 1.26D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 772 -760.3887053304 5.23D-12 5.37D-08 3.74D-08 65566.7 1.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 773 -760.3887053304 -6.59D-12 5.39D-08 3.74D-08 65659.3 1.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 774 -760.3887053304 -1.59D-12 5.42D-08 3.74D-08 65737.5 1.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 775 -760.3887053304 -1.30D-11 5.45D-08 3.74D-08 65822.2 1.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 776 -760.3887053304 4.77D-12 5.48D-08 3.74D-08 65909.9 1.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 777 -760.3887053304 -2.05D-12 5.51D-08 3.74D-08 65999.0 1.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 778 -760.3887053304 -2.39D-12 5.54D-08 3.74D-08 66087.5 1.31D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 779 -760.3887053304 -1.06D-11 5.57D-08 3.74D-08 66173.5 1.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 780 -760.3887053304 -1.59D-12 5.60D-08 3.74D-08 66259.4 1.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 781 -760.3887053304 -8.07D-12 5.63D-08 3.74D-08 66348.8 1.33D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 782 -760.3887053304 9.78D-12 5.66D-08 3.74D-08 66437.0 1.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 783 -760.3887053304 -2.27D-12 5.69D-08 3.74D-08 66521.1 1.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 784 -760.3887053304 -7.73D-12 5.72D-08 3.74D-08 66613.7 1.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 785 -760.3887053305 -1.65D-11 5.75D-08 3.74D-08 66700.5 1.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 786 -760.3887053305 5.57D-12 5.78D-08 3.74D-08 66790.7 1.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 787 -760.3887053305 -5.00D-12 5.81D-08 3.74D-08 66880.6 1.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 788 -760.3887053305 7.96D-13 5.85D-08 3.74D-08 66960.5 1.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 789 -760.3887053305 -1.01D-11 5.88D-08 3.74D-08 67050.3 1.39D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 790 -760.3887053305 9.55D-12 5.91D-08 3.74D-08 67136.8 1.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 791 -760.3887053305 -1.52D-11 5.94D-08 3.74D-08 67214.0 1.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 792 -760.3887053305 6.82D-13 5.97D-08 3.74D-08 67298.0 1.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 793 -760.3887053305 -5.23D-12 6.00D-08 3.74D-08 67386.9 1.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 794 -760.3887053305 -3.41D-13 6.04D-08 3.74D-08 67472.4 1.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 795 -760.3887053305 -7.96D-13 6.07D-08 3.74D-08 67558.5 1.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 796 -760.3887053305 -1.60D-11 6.10D-08 3.74D-08 67648.3 1.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 797 -760.3887053305 -3.64D-12 6.13D-08 3.74D-08 67736.7 1.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 798 -760.3887053305 -1.02D-12 6.17D-08 3.74D-08 67824.7 1.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 799 -760.3887053305 -3.75D-12 6.20D-08 3.74D-08 67915.8 1.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 800 -760.3887053305 7.96D-13 6.23D-08 3.74D-08 68004.0 1.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 801 -760.3887053305 -2.27D-12 6.27D-08 3.74D-08 68093.8 1.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 802 -760.3887053305 9.09D-13 6.30D-08 3.74D-08 68175.2 1.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 803 -760.3887053305 -1.38D-11 6.33D-08 3.74D-08 68259.6 1.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 804 -760.3887053305 -1.82D-12 6.37D-08 3.74D-08 68346.0 1.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 805 -760.3887053305 3.75D-12 6.40D-08 3.74D-08 68431.3 1.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 806 -760.3887053305 -1.01D-11 6.44D-08 3.74D-08 68521.2 1.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 807 -760.3887053305 -6.59D-12 6.47D-08 3.74D-08 68606.5 1.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 808 -760.3887053305 -5.23D-12 6.51D-08 3.74D-08 68695.1 1.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 809 -760.3887053305 -4.21D-12 6.54D-08 3.74D-08 68779.1 1.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 810 -760.3887053305 5.68D-13 6.58D-08 3.74D-08 68863.3 1.55D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 811 -760.3887053306 -9.78D-12 6.61D-08 3.74D-08 68953.7 1.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 812 -760.3887053306 -2.50D-12 6.65D-08 3.74D-08 69049.2 1.57D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 813 -760.3887053306 -5.46D-12 6.68D-08 3.74D-08 69135.8 1.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 814 -760.3887053306 -3.87D-12 6.72D-08 3.74D-08 69221.4 1.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 815 -760.3887053306 -6.82D-12 6.76D-08 3.74D-08 69308.8 1.59D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 816 -760.3887053306 -1.36D-12 6.79D-08 3.74D-08 69393.7 1.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 817 -760.3887053306 -1.36D-12 6.83D-08 3.74D-08 69480.1 1.61D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 818 -760.3887053306 -6.71D-12 6.87D-08 3.74D-08 69567.3 1.62D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 819 -760.3887053306 3.41D-13 6.90D-08 3.74D-08 69651.6 1.63D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 820 -760.3887053306 -1.17D-11 6.94D-08 3.74D-08 69743.1 1.64D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 821 -760.3887053306 -3.52D-12 6.98D-08 3.74D-08 69830.9 1.64D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 822 -760.3887053306 1.36D-12 7.01D-08 3.74D-08 69920.5 1.65D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 823 -760.3887053306 -1.49D-11 7.05D-08 3.74D-08 70007.1 1.66D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 824 -760.3887053306 2.27D-12 7.09D-08 3.74D-08 70097.4 1.67D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 825 -760.3887053306 -1.43D-11 7.13D-08 3.74D-08 70186.1 1.68D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 826 -760.3887053306 4.89D-12 7.17D-08 3.74D-08 70272.9 1.69D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 827 -760.3887053306 -1.00D-11 7.20D-08 3.74D-08 70363.1 1.70D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 828 -760.3887053306 -1.03D-11 7.24D-08 3.74D-08 70453.7 1.71D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 829 -760.3887053306 -2.61D-12 7.28D-08 3.74D-08 70534.4 1.72D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 830 -760.3887053307 -7.39D-12 7.32D-08 3.74D-08 70621.6 1.72D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 831 -760.3887053307 -5.57D-12 7.36D-08 3.74D-08 70708.5 1.73D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 832 -760.3887053307 -1.25D-12 7.40D-08 3.74D-08 70783.6 1.74D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 833 -760.3887053307 -6.25D-12 7.44D-08 3.74D-08 70871.2 1.75D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 834 -760.3887053307 -2.05D-12 7.48D-08 3.74D-08 70962.2 1.76D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 835 -760.3887053307 -1.02D-11 7.52D-08 3.74D-08 71049.6 1.77D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 836 -760.3887053307 -4.66D-12 7.56D-08 3.74D-08 71134.5 1.78D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 837 -760.3887053307 -2.73D-12 7.60D-08 3.74D-08 71225.8 1.79D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 838 -760.3887053307 -5.34D-12 7.64D-08 3.74D-08 71313.2 1.80D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 839 -760.3887053307 -2.84D-12 7.68D-08 3.74D-08 71390.0 1.81D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 840 -760.3887053307 -1.55D-11 7.72D-08 3.74D-08 71469.2 1.82D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 841 -760.3887053307 1.14D-12 7.77D-08 3.74D-08 71560.6 1.83D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 842 -760.3887053307 -1.25D-12 7.81D-08 3.74D-08 71649.2 1.84D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 843 -760.3887053307 -1.26D-11 7.85D-08 3.74D-08 71736.0 1.85D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 844 -760.3887053307 -3.18D-12 7.89D-08 3.74D-08 71820.8 1.86D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 845 -760.3887053307 -1.08D-11 7.93D-08 3.74D-08 71906.8 1.87D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 846 -760.3887053307 -1.17D-11 7.98D-08 3.74D-08 72000.0 1.88D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 847 -760.3887053307 4.32D-12 8.02D-08 3.74D-08 72088.7 1.89D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 848 -760.3887053308 -1.42D-11 8.06D-08 3.74D-08 72172.3 1.90D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 849 -760.3887053308 -6.82D-12 8.11D-08 3.74D-08 72265.5 1.91D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 850 -760.3887053308 -1.10D-11 8.15D-08 3.74D-08 72353.0 1.92D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 851 -760.3887053308 -4.55D-13 8.19D-08 3.74D-08 72439.4 1.93D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 852 -760.3887053308 -7.96D-12 8.24D-08 3.74D-08 72532.4 1.94D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 853 -760.3887053308 -3.75D-12 8.28D-08 3.74D-08 72620.5 1.95D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 854 -760.3887053308 -7.05D-12 8.33D-08 3.74D-08 72711.4 1.96D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 855 -760.3887053308 -5.34D-12 8.37D-08 3.74D-08 72798.6 1.97D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 856 -760.3887053308 -1.14D-11 8.42D-08 3.74D-08 72875.4 1.98D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 857 -760.3887053308 -5.12D-12 8.46D-08 3.74D-08 72962.9 1.99D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 858 -760.3887053308 -9.09D-12 8.51D-08 3.74D-08 73049.4 2.00D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 859 -760.3887053308 6.82D-13 8.55D-08 3.74D-08 73128.3 2.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 860 -760.3887053308 -9.09D-12 8.60D-08 3.74D-08 73219.6 2.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 861 -760.3887053308 -1.14D-11 8.65D-08 3.74D-08 73307.6 2.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 862 -760.3887053308 -3.64D-12 8.69D-08 3.74D-08 73394.1 2.04D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 863 -760.3887053309 -1.17D-11 8.74D-08 3.74D-08 73482.6 2.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 864 -760.3887053309 -7.84D-12 8.79D-08 3.74D-08 73563.9 2.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 865 -760.3887053309 -7.16D-12 8.83D-08 3.74D-08 73649.5 2.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 866 -760.3887053309 -2.50D-12 8.88D-08 3.74D-08 73733.8 2.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 867 -760.3887053309 -1.61D-11 8.93D-08 3.74D-08 73825.7 2.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 868 -760.3887053309 -7.50D-12 8.98D-08 3.74D-08 73912.5 2.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 869 -760.3887053309 -5.23D-12 9.03D-08 3.74D-08 74000.7 2.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 870 -760.3887053309 -8.53D-12 9.07D-08 3.74D-08 74084.3 2.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 871 -760.3887053309 -7.62D-12 9.12D-08 3.74D-08 74171.6 2.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 872 -760.3887053309 -1.36D-11 9.17D-08 3.74D-08 74258.0 2.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 873 -760.3887053309 -7.16D-12 9.22D-08 3.74D-08 74345.3 2.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 874 -760.3887053309 -4.55D-12 9.27D-08 3.74D-08 74438.0 2.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 875 -760.3887053310 -4.09D-12 9.32D-08 3.74D-08 74534.3 2.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 876 -760.3887053310 -1.47D-11 9.37D-08 3.74D-08 74619.6 2.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 877 -760.3887053310 -9.66D-12 9.42D-08 3.74D-08 74716.5 2.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 878 -760.3887053310 -4.21D-12 9.47D-08 3.74D-08 74805.3 2.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 879 -760.3887053310 -6.82D-12 9.52D-08 3.74D-08 74896.9 2.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 880 -760.3887053310 -1.74D-11 9.57D-08 3.74D-08 74979.2 2.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 881 -760.3887053310 -6.93D-12 9.63D-08 3.74D-08 75069.7 2.26D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 882 -760.3887053310 -6.59D-12 9.68D-08 3.74D-08 75161.3 2.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 883 -760.3887053310 -8.30D-12 9.73D-08 3.74D-08 75246.0 2.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 884 -760.3887053310 -1.31D-11 9.78D-08 3.74D-08 75324.2 2.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 885 -760.3887053310 -9.09D-12 9.84D-08 3.74D-08 75402.5 2.31D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 886 -760.3887053311 -1.17D-11 9.89D-08 3.74D-08 75491.3 2.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 887 -760.3887053311 -1.00D-11 9.94D-08 3.74D-08 75583.6 2.33D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 888 -760.3887053311 -6.37D-12 9.99D-08 3.74D-08 75663.6 2.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 889 -760.3887053311 -1.16D-11 1.00D-07 3.74D-08 75752.3 2.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 890 -760.3887053311 -9.66D-12 1.01D-07 3.74D-08 75839.4 2.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 891 -760.3887053311 -7.39D-12 1.02D-07 3.74D-08 75925.6 2.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 892 -760.3887053311 -1.61D-11 1.02D-07 3.74D-08 76008.6 2.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 893 -760.3887053311 -1.72D-11 1.03D-07 3.74D-08 76103.9 2.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 894 -760.3887053311 -2.84D-12 1.03D-07 3.74D-08 76195.5 2.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 895 -760.3887053311 -6.82D-12 1.04D-07 3.74D-08 76285.6 2.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 896 -760.3887053312 -1.53D-11 1.04D-07 3.74D-08 76380.8 2.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 897 -760.3887053312 -5.12D-12 1.05D-07 3.74D-08 76469.4 2.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 898 -760.3887053312 -2.60D-11 1.05D-07 3.74D-08 76557.5 2.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 899 -760.3887053312 -6.82D-13 1.06D-07 3.74D-08 76645.9 2.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 900 -760.3887053312 -1.16D-11 1.07D-07 3.74D-08 76737.6 2.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 901 -760.3887053312 -6.82D-12 1.07D-07 3.74D-08 76825.6 2.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 902 -760.3887053312 -1.59D-11 1.08D-07 3.74D-08 76915.4 2.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 903 -760.3887053312 -1.60D-11 1.08D-07 3.74D-08 77003.8 2.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 904 -760.3887053313 -7.96D-12 1.09D-07 3.74D-08 77093.7 2.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 905 -760.3887053313 -8.75D-12 1.10D-07 3.74D-08 77187.2 2.57D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 906 -760.3887053313 -1.32D-11 1.10D-07 3.74D-08 77272.8 2.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 907 -760.3887053313 -1.43D-11 1.11D-07 3.74D-08 77355.5 2.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 908 -760.3887053313 -1.05D-11 1.11D-07 3.74D-08 77441.3 2.61D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 909 -760.3887053313 -1.39D-11 1.12D-07 3.74D-08 77529.8 2.62D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 910 -760.3887053313 -1.92D-11 1.12D-07 3.74D-08 77615.3 2.64D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 911 -760.3887053313 -9.55D-12 1.13D-07 3.74D-08 77707.2 2.65D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 912 -760.3887053314 -1.18D-11 1.14D-07 3.74D-08 77795.7 2.67D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 913 -760.3887053314 -9.78D-12 1.14D-07 3.74D-08 77880.9 2.68D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 914 -760.3887053314 -1.08D-11 1.15D-07 3.74D-08 77968.4 2.70D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 915 -760.3887053314 -2.40D-11 1.16D-07 3.74D-08 78057.7 2.71D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 916 -760.3887053314 -6.59D-12 1.16D-07 3.74D-08 78139.8 2.72D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 917 -760.3887053314 -2.05D-11 1.17D-07 3.74D-08 78216.6 2.74D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 918 -760.3887053314 -5.00D-12 1.17D-07 3.74D-08 78305.3 2.75D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 919 -760.3887053314 -1.82D-11 1.18D-07 3.74D-08 78392.0 2.77D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 920 -760.3887053315 -1.27D-11 1.19D-07 3.74D-08 78476.4 2.78D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 921 -760.3887053315 -2.15D-11 1.19D-07 3.74D-08 78563.1 2.80D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 922 -760.3887053315 -4.43D-12 1.20D-07 3.74D-08 78649.7 2.81D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 923 -760.3887053315 -1.91D-11 1.21D-07 3.74D-08 78735.8 2.83D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 924 -760.3887053315 -1.93D-11 1.21D-07 3.74D-08 78822.2 2.84D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 925 -760.3887053315 -9.09D-12 1.22D-07 3.74D-08 78908.9 2.86D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 926 -760.3887053315 -8.75D-12 1.23D-07 3.74D-08 78993.8 2.87D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 927 -760.3887053316 -2.11D-11 1.23D-07 3.74D-08 79084.3 2.89D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 928 -760.3887053316 -7.39D-12 1.24D-07 3.74D-08 79166.7 2.90D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 929 -760.3887053316 -2.29D-11 1.25D-07 3.74D-08 79246.2 2.92D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 930 -760.3887053316 -1.88D-11 1.25D-07 3.74D-08 79332.2 2.94D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 931 -760.3887053316 -1.07D-11 1.26D-07 3.74D-08 79417.2 2.95D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 932 -760.3887053316 -1.61D-11 1.27D-07 3.74D-08 79502.3 2.97D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 933 -760.3887053317 -1.88D-11 1.27D-07 3.74D-08 79591.3 2.98D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 934 -760.3887053317 -1.60D-11 1.28D-07 3.74D-08 79677.4 3.00D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 935 -760.3887053317 -1.23D-11 1.29D-07 3.74D-08 79761.2 3.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 936 -760.3887053317 -2.25D-11 1.29D-07 3.74D-08 79842.6 3.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 937 -760.3887053317 -1.67D-11 1.30D-07 3.74D-08 79927.4 3.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 938 -760.3887053317 -9.21D-12 1.31D-07 3.74D-08 80014.9 3.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 939 -760.3887053318 -2.24D-11 1.31D-07 3.74D-08 80093.1 3.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 940 -760.3887053318 -2.05D-11 1.32D-07 3.74D-08 80180.4 3.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 941 -760.3887053318 -1.41D-11 1.33D-07 3.74D-08 80265.9 3.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 942 -760.3887053318 -1.59D-11 1.34D-07 3.74D-08 80350.5 3.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 943 -760.3887053318 -3.13D-11 1.34D-07 3.74D-08 80443.7 3.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 944 -760.3887053318 -5.23D-12 1.35D-07 3.74D-08 80530.0 3.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 945 -760.3887053319 -1.67D-11 1.36D-07 3.74D-08 80613.1 3.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 946 -760.3887053319 -2.29D-11 1.36D-07 3.74D-08 80705.1 3.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 947 -760.3887053319 -2.05D-11 1.37D-07 3.74D-08 80789.6 3.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 948 -760.3887053319 -1.35D-11 1.38D-07 3.74D-08 80876.5 3.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 949 -760.3887053319 -1.43D-11 1.39D-07 3.74D-08 80966.5 3.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 950 -760.3887053320 -2.76D-11 1.39D-07 3.74D-08 81046.7 3.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 951 -760.3887053320 -1.96D-11 1.40D-07 3.74D-08 81132.3 3.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 952 -760.3887053320 -2.07D-11 1.41D-07 3.74D-08 81217.8 3.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 953 -760.3887053320 -2.17D-11 1.42D-07 3.74D-08 81297.6 3.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 954 -760.3887053320 -1.63D-11 1.42D-07 3.74D-08 81375.8 3.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 955 -760.3887053321 -1.93D-11 1.43D-07 3.74D-08 81464.4 3.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 956 -760.3887053321 -2.15D-11 1.44D-07 3.74D-08 81549.6 3.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 957 -760.3887053321 -1.83D-11 1.45D-07 3.74D-08 81640.1 3.39D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 958 -760.3887053321 -1.86D-11 1.46D-07 3.74D-08 81726.4 3.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 959 -760.3887053321 -2.67D-11 1.46D-07 3.74D-08 81811.2 3.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 960 -760.3887053322 -2.25D-11 1.47D-07 3.74D-08 81900.1 3.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 961 -760.3887053322 -2.25D-11 1.48D-07 3.74D-08 81992.0 3.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 962 -760.3887053322 -2.02D-11 1.49D-07 3.74D-08 82071.2 3.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 963 -760.3887053322 -2.56D-11 1.50D-07 3.74D-08 82165.6 3.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 964 -760.3887053323 -2.22D-11 1.50D-07 3.74D-08 82252.5 3.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 965 -760.3887053323 -2.42D-11 1.51D-07 3.74D-08 82347.4 3.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 966 -760.3887053323 -1.48D-11 1.52D-07 3.74D-08 82437.8 3.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 967 -760.3887053323 -2.43D-11 1.53D-07 3.74D-08 82524.7 3.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 968 -760.3887053323 -2.83D-11 1.54D-07 3.74D-08 82611.8 3.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 969 -760.3887053324 -1.93D-11 1.54D-07 3.74D-08 82702.3 3.62D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 970 -760.3887053324 -2.65D-11 1.55D-07 3.74D-08 82795.5 3.64D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 971 -760.3887053324 -2.58D-11 1.56D-07 3.74D-08 82886.7 3.66D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 972 -760.3887053324 -1.60D-11 1.57D-07 3.74D-08 82974.1 3.67D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 973 -760.3887053325 -2.91D-11 1.58D-07 3.74D-08 83063.0 3.69D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 974 -760.3887053325 -2.38D-11 1.59D-07 3.74D-08 83156.0 3.71D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 975 -760.3887053325 -2.90D-11 1.60D-07 3.74D-08 83249.5 3.73D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 976 -760.3887053325 -2.89D-11 1.60D-07 3.74D-08 83338.2 3.75D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 977 -760.3887053326 -2.42D-11 1.61D-07 3.74D-08 83429.2 3.77D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 978 -760.3887053326 -2.21D-11 1.62D-07 3.74D-08 83522.8 3.79D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 979 -760.3887053326 -2.85D-11 1.63D-07 3.74D-08 83604.5 3.82D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 980 -760.3887053326 -2.55D-11 1.64D-07 3.74D-08 83689.6 3.84D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 981 -760.3887053327 -2.19D-11 1.65D-07 3.74D-08 83783.1 3.86D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 982 -760.3887053327 -2.97D-11 1.66D-07 3.74D-08 83875.4 3.88D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 983 -760.3887053327 -3.48D-11 1.67D-07 3.74D-08 83965.3 3.90D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 984 -760.3887053328 -1.88D-11 1.67D-07 3.74D-08 84058.9 3.92D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 985 -760.3887053328 -3.94D-11 1.68D-07 3.74D-08 84144.5 3.94D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 986 -760.3887053328 -2.91D-11 1.69D-07 3.74D-08 84238.1 3.96D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 987 -760.3887053328 -2.31D-11 1.70D-07 3.74D-08 84316.0 3.98D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 988 -760.3887053329 -2.86D-11 1.71D-07 3.74D-08 84403.8 4.00D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 989 -760.3887053329 -2.65D-11 1.72D-07 3.74D-08 84487.4 4.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 990 -760.3887053329 -3.16D-11 1.73D-07 3.74D-08 84581.0 4.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 991 -760.3887053330 -3.64D-11 1.74D-07 3.74D-08 84667.2 4.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 992 -760.3887053330 -2.06D-11 1.75D-07 3.74D-08 84750.1 4.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 993 -760.3887053330 -3.64D-11 1.76D-07 3.74D-08 84838.1 4.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 994 -760.3887053330 -2.33D-11 1.77D-07 3.74D-08 84930.2 4.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 995 -760.3887053331 -3.33D-11 1.78D-07 3.74D-08 85010.8 4.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 996 -760.3887053331 -3.09D-11 1.79D-07 3.74D-08 85103.2 4.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 997 -760.3887053331 -2.84D-11 1.80D-07 3.74D-08 85178.7 4.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 998 -760.3887053332 -4.70D-11 1.81D-07 3.74D-08 85253.4 4.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 999 -760.3887053332 -3.32D-11 1.82D-07 3.74D-08 85327.4 4.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1000 -760.3887053332 -2.66D-11 1.82D-07 3.74D-08 85406.8 4.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1001 -760.3887053333 -3.29D-11 1.83D-07 3.74D-08 85493.9 4.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1002 -760.3887053333 -3.74D-11 1.84D-07 3.74D-08 85581.0 4.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1003 -760.3887053333 -2.98D-11 1.85D-07 3.74D-08 85671.1 4.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1004 -760.3887053334 -3.51D-11 1.86D-07 3.74D-08 85757.2 4.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1005 -760.3887053334 -4.16D-11 1.87D-07 3.74D-08 85834.0 4.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1006 -760.3887053335 -2.97D-11 1.88D-07 3.74D-08 85917.5 4.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1007 -760.3887053335 -4.04D-11 1.89D-07 3.74D-08 86004.9 4.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1008 -760.3887053335 -3.39D-11 1.91D-07 3.74D-08 86087.6 4.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1009 -760.3887053336 -3.94D-11 1.92D-07 3.74D-08 86173.7 4.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1010 -760.3887053336 -3.35D-11 1.93D-07 3.74D-08 86247.1 4.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1011 -760.3887053336 -4.50D-11 1.94D-07 3.74D-08 86325.8 4.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1012 -760.3887053337 -2.01D-11 1.95D-07 3.74D-08 86399.7 4.55D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1013 -760.3887053337 -4.84D-11 1.96D-07 3.74D-08 86476.5 4.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1014 -760.3887053338 -3.82D-11 1.97D-07 3.74D-08 86564.6 4.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1015 -760.3887053338 -4.33D-11 1.98D-07 3.74D-08 86655.1 4.63D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1016 -760.3887053338 -2.89D-11 1.99D-07 3.74D-08 86745.4 4.65D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1017 -760.3887053339 -4.12D-11 2.00D-07 3.74D-08 86831.9 4.68D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1018 -760.3887053339 -5.06D-11 2.01D-07 3.74D-08 86916.3 4.70D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1019 -760.3887053340 -3.74D-11 2.02D-07 3.74D-08 87006.5 4.73D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1020 -760.3887053340 -3.34D-11 2.03D-07 3.74D-08 87091.6 4.75D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1021 -760.3887053340 -4.74D-11 2.04D-07 3.74D-08 87180.7 4.78D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1022 -760.3887053341 -3.47D-11 2.05D-07 3.74D-08 87267.5 4.80D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1023 -760.3887053341 -5.62D-11 2.07D-07 3.74D-08 87353.1 4.83D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1024 -760.3887053342 -3.17D-11 2.08D-07 3.74D-08 87440.9 4.86D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1025 -760.3887053342 -4.90D-11 2.09D-07 3.74D-08 87531.6 4.88D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1026 -760.3887053342 -4.21D-11 2.10D-07 3.74D-08 87616.8 4.91D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1027 -760.3887053343 -4.32D-11 2.11D-07 3.74D-08 87705.0 4.93D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1028 -760.3887053343 -4.33D-11 2.12D-07 3.74D-08 87797.9 4.96D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1029 -760.3887053344 -4.41D-11 2.13D-07 3.74D-08 87888.1 4.99D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1030 -760.3887053344 -4.12D-11 2.14D-07 3.74D-08 87975.9 5.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1031 -760.3887053345 -5.80D-11 2.16D-07 3.74D-08 88073.5 5.04D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1032 -760.3887053345 -4.66D-11 2.17D-07 3.74D-08 88160.0 5.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1033 -760.3887053346 -4.32D-11 2.18D-07 3.74D-08 88244.8 5.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1034 -760.3887053346 -5.15D-11 2.19D-07 3.74D-08 88341.4 5.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1035 -760.3887053347 -4.49D-11 2.20D-07 3.74D-08 88425.3 5.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1036 -760.3887053347 -4.52D-11 2.21D-07 3.74D-08 88512.3 5.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1037 -760.3887053348 -5.07D-11 2.23D-07 3.74D-08 88599.3 5.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1038 -760.3887053348 -5.30D-11 2.24D-07 3.74D-08 88684.6 5.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1039 -760.3887053349 -4.20D-11 2.25D-07 3.74D-08 88776.8 5.26D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1040 -760.3887053349 -5.66D-11 2.26D-07 3.74D-08 88863.5 5.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1041 -760.3887053350 -6.05D-11 2.28D-07 3.74D-08 88953.4 5.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1042 -760.3887053350 -4.14D-11 2.29D-07 3.74D-08 89048.9 5.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1043 -760.3887053351 -5.55D-11 2.30D-07 3.74D-08 89136.5 5.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1044 -760.3887053351 -4.81D-11 2.31D-07 3.74D-08 89232.7 5.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1045 -760.3887053352 -5.59D-11 2.32D-07 3.74D-08 89317.1 5.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1046 -760.3887053352 -5.35D-11 2.34D-07 3.74D-08 89406.2 5.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1047 -760.3887053353 -6.00D-11 2.35D-07 3.74D-08 89491.4 5.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1048 -760.3887053353 -5.16D-11 2.36D-07 3.74D-08 89571.8 5.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1049 -760.3887053354 -5.12D-11 2.38D-07 3.74D-08 89653.1 5.55D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1050 -760.3887053354 -5.41D-11 2.39D-07 3.74D-08 89738.5 5.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1051 -760.3887053355 -7.20D-11 2.40D-07 3.74D-08 89825.5 5.61D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1052 -760.3887053356 -4.26D-11 2.41D-07 3.74D-08 89909.6 5.64D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1053 -760.3887053356 -6.66D-11 2.43D-07 3.74D-08 89997.8 5.67D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1054 -760.3887053357 -6.38D-11 2.44D-07 3.74D-08 90086.2 5.70D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1055 -760.3887049620 3.74D-07 4.54D-05 3.74D-08 90173.3 1.06D-06 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1056 -760.3887055470 -5.85D-07 9.90D-07 3.74D-08 90256.0 2.34D-08 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1057 -760.3887053710 1.76D-07 7.45D-07 3.74D-08 90343.5 1.77D-08 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1058 -760.3887054115 -4.06D-08 2.08D-07 3.74D-08 90428.8 4.92D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1059 -760.3887053561 5.55D-08 3.76D-08 3.74D-08 90512.9 9.70D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1060 -760.3887053275 2.86D-08 1.10D-08 3.74D-08 90599.9 3.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1061 -760.3887053326 -5.06D-09 6.73D-09 3.74D-08 90690.3 2.96D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1062 -760.3887053315 1.09D-09 6.73D-09 3.74D-08 90778.3 2.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1063 -760.3887053309 6.16D-10 6.74D-09 3.74D-08 90866.4 2.98D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1064 -760.3887053305 3.26D-10 6.75D-09 3.74D-08 90952.7 2.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1065 -760.3887053304 1.80D-10 6.75D-09 3.74D-08 91039.5 2.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1066 -760.3887053303 9.31D-11 6.76D-09 3.74D-08 91128.2 2.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1067 -760.3887053302 4.46D-11 6.77D-09 3.74D-08 91218.7 3.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1068 -760.3887053302 2.77D-11 6.78D-09 3.74D-08 91309.8 3.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1069 -760.3887053302 1.76D-11 6.79D-09 3.74D-08 91389.7 3.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1070 -760.3887053302 6.14D-12 6.80D-09 3.74D-08 91475.6 3.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1071 -760.3887053302 4.32D-12 6.81D-09 3.74D-08 91564.7 3.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1072 -760.3887053302 -4.09D-12 6.82D-09 3.74D-08 91656.1 3.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1073 -760.3887053302 7.50D-12 6.82D-09 3.74D-08 91745.5 3.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1074 -760.3887053302 -3.52D-12 6.83D-09 3.74D-08 91837.0 3.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1075 -760.3887053302 2.27D-13 6.84D-09 3.74D-08 91925.1 3.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1076 -760.3887053302 -6.25D-12 6.85D-09 3.74D-08 92014.1 3.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1077 -760.3887053302 7.50D-12 6.87D-09 3.74D-08 92104.3 3.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1078 -760.3887053302 -7.96D-13 6.88D-09 3.74D-08 92189.9 3.04D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1079 -760.3887053302 3.98D-12 6.89D-09 3.74D-08 92280.6 3.04D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1080 -760.3887053302 -2.61D-12 6.90D-09 3.74D-08 92361.8 3.05D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1081 -760.3887053302 1.25D-12 6.91D-09 3.74D-08 92450.7 3.05D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1082 -760.3887053302 -4.66D-12 6.92D-09 3.74D-08 92540.2 3.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1083 -760.3887053302 3.07D-12 6.93D-09 3.74D-08 92620.1 3.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1084 -760.3887053302 1.71D-12 6.94D-09 3.74D-08 92704.6 3.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1085 -760.3887053302 -9.09D-13 6.95D-09 3.74D-08 92794.4 3.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1086 -760.3887053302 7.96D-13 6.97D-09 3.74D-08 92880.9 3.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1087 -760.3887053301 8.30D-12 6.98D-09 3.74D-08 92969.8 3.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1088 -760.3887053302 -1.19D-11 6.99D-09 3.74D-08 93058.9 3.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1089 -760.3887053302 2.61D-12 7.00D-09 3.74D-08 93142.8 3.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1090 -760.3887053302 -1.36D-12 7.01D-09 3.74D-08 93233.4 3.10D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1091 -760.3887053302 5.80D-12 7.03D-09 3.74D-08 93322.9 3.10D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1092 -760.3887053302 -4.21D-12 7.04D-09 3.74D-08 93413.7 3.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1093 -760.3887053302 -2.84D-12 7.05D-09 3.74D-08 93498.0 3.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1094 -760.3887053302 4.09D-12 7.06D-09 3.74D-08 93584.7 3.12D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1095 -760.3887053302 -3.64D-12 7.08D-09 3.74D-08 93671.2 3.12D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1096 -760.3887053302 2.27D-12 7.09D-09 3.74D-08 93756.5 3.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1097 -760.3887053302 -4.55D-13 7.10D-09 3.74D-08 93840.6 3.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1098 -760.3887053302 -9.32D-12 7.11D-09 3.74D-08 93932.2 3.14D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1099 -760.3887053302 7.16D-12 7.13D-09 3.74D-08 94010.1 3.14D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1100 -760.3887053302 -2.27D-13 7.14D-09 3.74D-08 94097.9 3.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1101 -760.3887053302 -3.41D-13 7.15D-09 3.74D-08 94184.4 3.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1102 -760.3887053302 -3.41D-13 7.17D-09 3.74D-08 94265.8 3.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1103 -760.3887053302 2.61D-12 7.18D-09 3.74D-08 94355.9 3.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1104 -760.3887053302 4.55D-13 7.19D-09 3.74D-08 94439.8 3.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1105 -760.3887053302 -6.71D-12 7.21D-09 3.74D-08 94526.3 3.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1106 -760.3887053302 2.84D-12 7.22D-09 3.74D-08 94618.0 3.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1107 -760.3887053302 -4.32D-12 7.23D-09 3.74D-08 94704.8 3.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1108 -760.3887053302 1.31D-11 7.25D-09 3.74D-08 94791.5 3.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1109 -760.3887053302 -8.19D-12 7.26D-09 3.74D-08 94876.8 3.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1110 -760.3887053302 5.34D-12 7.28D-09 3.74D-08 94966.0 3.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1111 -760.3887053302 -2.16D-12 7.29D-09 3.74D-08 95052.6 3.22D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1112 -760.3887053302 -1.82D-12 7.30D-09 3.74D-08 95138.4 3.22D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1113 -760.3887053302 1.48D-12 7.32D-09 3.74D-08 95227.5 3.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1114 -760.3887053302 2.50D-12 7.33D-09 3.74D-08 95317.9 3.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1115 -760.3887053302 -6.25D-12 7.35D-09 3.74D-08 95408.6 3.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1116 -760.3887053302 1.06D-11 7.36D-09 3.74D-08 95489.4 3.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1117 -760.3887053302 -1.59D-12 7.38D-09 3.74D-08 95578.0 3.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1118 -760.3887053302 -9.09D-13 7.39D-09 3.74D-08 95668.1 3.26D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1119 -760.3887053302 -5.80D-12 7.40D-09 3.74D-08 95751.7 3.26D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1120 -760.3887053302 -2.27D-12 7.42D-09 3.74D-08 95837.2 3.27D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1121 -760.3887053302 -3.41D-12 7.43D-09 3.74D-08 95917.4 3.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1122 -760.3887053302 -3.18D-12 7.45D-09 3.74D-08 96004.4 3.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1123 -760.3887053302 4.09D-12 7.46D-09 3.74D-08 96094.2 3.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1124 -760.3887053302 -3.41D-13 7.48D-09 3.74D-08 96184.7 3.30D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1125 -760.3887053302 2.05D-12 7.49D-09 3.74D-08 96272.6 3.30D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1126 -760.3887053302 -2.96D-12 7.51D-09 3.74D-08 96364.5 3.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1127 -760.3887053302 2.16D-12 7.52D-09 3.74D-08 96453.6 3.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1128 -760.3887053302 -5.68D-13 7.54D-09 3.74D-08 96541.3 3.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1129 -760.3887053302 4.32D-12 7.55D-09 3.74D-08 96619.7 3.33D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1130 -760.3887053302 -3.87D-12 7.57D-09 3.74D-08 96705.7 3.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1131 -760.3887053302 -1.48D-12 7.58D-09 3.74D-08 96789.3 3.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1132 -760.3887053302 0.00D+00 7.60D-09 3.74D-08 96884.7 3.35D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1133 -760.3887053302 3.87D-12 7.61D-09 3.74D-08 96967.9 3.36D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1134 -760.3887053302 -4.55D-13 7.63D-09 3.74D-08 97055.4 3.36D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1135 -760.3887053302 -6.71D-12 7.64D-09 3.74D-08 97148.0 3.37D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1136 -760.3887053302 5.68D-12 7.66D-09 3.74D-08 97243.5 3.38D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1137 -760.3887053302 3.98D-12 7.67D-09 3.74D-08 97328.1 3.38D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1138 -760.3887053302 -6.93D-12 7.69D-09 3.74D-08 97423.3 3.39D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1139 -760.3887053302 2.73D-12 7.70D-09 3.74D-08 97509.2 3.40D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1140 -760.3887053302 6.48D-12 7.72D-09 3.74D-08 97597.0 3.40D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1141 -760.3887053302 -4.43D-12 7.73D-09 3.74D-08 97692.3 3.41D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1142 -760.3887053302 -8.41D-12 7.75D-09 3.74D-08 97778.5 3.42D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1143 -760.3887053302 8.64D-12 7.77D-09 3.74D-08 97862.3 3.42D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1144 -760.3887053302 -5.80D-12 7.78D-09 3.74D-08 97955.7 3.43D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1145 -760.3887053302 -1.14D-13 7.80D-09 3.74D-08 98038.8 3.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1146 -760.3887053302 9.09D-13 7.81D-09 3.74D-08 98132.9 3.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1147 -760.3887053302 2.50D-12 7.83D-09 3.74D-08 98217.9 3.45D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1148 -760.3887053302 -3.75D-12 7.84D-09 3.74D-08 98308.6 3.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1149 -760.3887053302 8.07D-12 7.86D-09 3.74D-08 98401.0 3.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1150 -760.3887053302 -5.57D-12 7.88D-09 3.74D-08 98492.0 3.47D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1151 -760.3887053302 3.30D-12 7.89D-09 3.74D-08 98588.0 3.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1152 -760.3887053302 2.27D-12 7.91D-09 3.74D-08 98677.9 3.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1153 -760.3887053302 -1.82D-12 7.92D-09 3.74D-08 98768.8 3.49D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1154 -760.3887053302 -1.08D-11 7.94D-09 3.74D-08 98849.4 3.50D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1155 -760.3887053302 7.73D-12 7.96D-09 3.74D-08 98939.6 3.51D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1156 -760.3887053302 3.07D-12 7.97D-09 3.74D-08 99035.7 3.51D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1157 -760.3887053302 -8.41D-12 7.99D-09 3.74D-08 99118.7 3.52D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1158 -760.3887053302 1.03D-11 8.00D-09 3.74D-08 99204.0 3.53D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1159 -760.3887053302 -5.23D-12 8.02D-09 3.74D-08 99292.5 3.53D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1160 -760.3887053302 3.30D-12 8.04D-09 3.74D-08 99382.0 3.54D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1161 -760.3887053302 -5.46D-12 8.05D-09 3.74D-08 99471.9 3.55D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1162 -760.3887053302 9.21D-12 8.07D-09 3.74D-08 99558.8 3.56D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1163 -760.3887053302 -6.25D-12 8.09D-09 3.74D-08 99640.3 3.56D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1164 -760.3887053302 1.82D-12 8.10D-09 3.74D-08 99720.9 3.57D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1165 -760.3887053302 -1.14D-12 8.12D-09 3.74D-08 99807.5 3.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1166 -760.3887053302 -3.41D-13 8.13D-09 3.74D-08 99893.4 3.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1167 -760.3887053302 -1.02D-12 8.15D-09 3.74D-08 99980.3 3.59D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1168 -760.3887053302 -2.39D-12 8.17D-09 3.74D-08100066.5 3.60D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1169 -760.3887053302 1.14D-12 8.18D-09 3.74D-08100153.5 3.61D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1170 -760.3887053302 1.48D-12 8.20D-09 3.74D-08100239.4 3.61D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1171 -760.3887053302 6.82D-13 8.22D-09 3.74D-08100324.4 3.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1172 -760.3887053302 -5.12D-12 8.23D-09 3.74D-08100406.1 3.63D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1173 -760.3887053302 4.09D-12 8.25D-09 3.74D-08100494.5 3.64D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1174 -760.3887053302 3.41D-13 8.27D-09 3.74D-08100580.6 3.64D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1175 -760.3887053302 -3.98D-12 8.28D-09 3.74D-08100666.6 3.65D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1176 -760.3887053302 6.71D-12 8.30D-09 3.74D-08100750.4 3.66D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1177 -760.3887053302 -5.34D-12 8.32D-09 3.74D-08100835.3 3.67D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1178 -760.3887053302 -7.28D-12 8.33D-09 3.74D-08100924.0 3.67D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1179 -760.3887053302 6.03D-12 8.35D-09 3.74D-08101012.7 3.68D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1180 -760.3887053302 5.46D-12 8.37D-09 3.74D-08101094.5 3.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1181 -760.3887053302 -8.87D-12 8.39D-09 3.74D-08101180.2 3.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1182 -760.3887053302 5.46D-12 8.40D-09 3.74D-08101263.8 3.70D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1183 -760.3887053302 6.82D-13 8.42D-09 3.74D-08101346.0 3.71D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1184 -760.3887053302 -2.84D-12 8.44D-09 3.74D-08101435.7 3.72D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1185 -760.3887053302 4.55D-13 8.45D-09 3.74D-08101521.0 3.72D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1186 -760.3887053302 -3.41D-13 8.47D-09 3.74D-08101606.0 3.73D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1187 -760.3887053302 3.41D-13 8.49D-09 3.74D-08101689.3 3.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1188 -760.3887053302 6.93D-12 8.51D-09 3.74D-08101780.0 3.75D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1189 -760.3887053302 -2.96D-12 8.52D-09 3.74D-08101863.2 3.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1190 -760.3887053302 -6.03D-12 8.54D-09 3.74D-08101948.3 3.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1191 -760.3887053302 5.57D-12 8.56D-09 3.74D-08102036.9 3.77D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1192 -760.3887053302 -4.66D-12 8.58D-09 3.74D-08102126.3 3.78D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1193 -760.3887053302 -5.00D-12 8.59D-09 3.74D-08102217.5 3.79D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1194 -760.3887053302 3.98D-12 8.61D-09 3.74D-08102295.2 3.79D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1195 -760.3887053302 4.21D-12 8.63D-09 3.74D-08102376.6 3.80D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1196 -760.3887053302 0.00D+00 8.65D-09 3.74D-08102467.6 3.81D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1197 -760.3887053302 -4.89D-12 8.66D-09 3.74D-08102556.4 3.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1198 -760.3887053302 7.16D-12 8.68D-09 3.74D-08102634.4 3.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1199 -760.3887053302 -3.52D-12 8.70D-09 3.74D-08102723.0 3.83D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1200 -760.3887053302 1.36D-12 8.72D-09 3.74D-08102805.2 3.84D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1201 -760.3887053302 -5.34D-12 8.73D-09 3.74D-08102888.9 3.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1202 -760.3887053302 1.93D-12 8.75D-09 3.74D-08102972.7 3.86D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1203 -760.3887053302 6.59D-12 8.77D-09 3.74D-08103052.3 3.86D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1204 -760.3887053302 -1.19D-11 8.79D-09 3.74D-08103141.4 3.87D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1205 -760.3887053302 3.41D-13 8.81D-09 3.74D-08103226.7 3.88D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1206 -760.3887053302 1.30D-11 8.82D-09 3.74D-08103311.0 3.89D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1207 -760.3887053302 -1.25D-12 8.84D-09 3.74D-08103391.1 3.89D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1208 -760.3887053302 -5.57D-12 8.86D-09 3.74D-08103470.9 3.90D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1209 -760.3887053302 -3.52D-12 8.88D-09 3.74D-08103553.3 3.91D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1210 -760.3887053302 3.30D-12 8.90D-09 3.74D-08103639.8 3.92D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1211 -760.3887053302 -2.27D-13 8.91D-09 3.74D-08103723.3 3.93D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1212 -760.3887053302 5.12D-12 8.93D-09 3.74D-08103807.5 3.93D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1213 -760.3887053302 -1.15D-11 8.95D-09 3.74D-08103890.5 3.94D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1214 -760.3887053302 3.75D-12 8.97D-09 3.74D-08103975.8 3.95D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1215 -760.3887053302 -3.41D-13 8.99D-09 3.74D-08104061.4 3.96D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1216 -760.3887053302 2.05D-12 9.00D-09 3.74D-08104144.9 3.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1217 -760.3887053302 0.00D+00 9.02D-09 3.74D-08104230.4 3.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1218 -760.3887053302 -1.93D-12 9.04D-09 3.74D-08104316.8 3.98D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1219 -760.3887053302 3.87D-12 9.06D-09 3.74D-08104395.6 3.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1220 -760.3887053302 -4.66D-12 9.08D-09 3.74D-08104477.0 4.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1221 -760.3887053302 8.98D-12 9.10D-09 3.74D-08104560.5 4.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1222 -760.3887053302 -9.44D-12 9.12D-09 3.74D-08104648.2 4.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1223 -760.3887053302 6.82D-13 9.13D-09 3.74D-08104724.0 4.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1224 -760.3887053302 2.39D-12 9.15D-09 3.74D-08104806.0 4.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1225 -760.3887053302 -5.46D-12 9.17D-09 3.74D-08104894.1 4.04D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1226 -760.3887053302 5.46D-12 9.19D-09 3.74D-08104979.7 4.05D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1227 -760.3887053302 -5.34D-12 9.21D-09 3.74D-08105062.7 4.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1228 -760.3887053302 9.09D-13 9.23D-09 3.74D-08105145.9 4.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1229 -760.3887053302 1.14D-12 9.25D-09 3.74D-08105229.4 4.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1230 -760.3887053302 -1.14D-12 9.27D-09 3.74D-08105314.4 4.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1231 -760.3887053302 -7.96D-13 9.28D-09 3.74D-08105394.8 4.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1232 -760.3887053302 1.71D-12 9.30D-09 3.74D-08105479.6 4.10D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1233 -760.3887053302 4.32D-12 9.32D-09 3.74D-08105560.0 4.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1234 -760.3887053302 1.02D-12 9.34D-09 3.74D-08105648.4 4.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1235 -760.3887053302 -7.96D-12 9.36D-09 3.74D-08105734.3 4.12D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1236 -760.3887053302 1.93D-12 9.38D-09 3.74D-08105814.7 4.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1237 -760.3887053302 9.09D-13 9.40D-09 3.74D-08105898.2 4.14D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1238 -760.3887053302 8.30D-12 9.42D-09 3.74D-08105981.8 4.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1239 -760.3887053302 -4.89D-12 9.44D-09 3.74D-08106062.5 4.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1240 -760.3887053302 -6.03D-12 9.46D-09 3.74D-08106143.1 4.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1241 -760.3887053302 3.98D-12 9.48D-09 3.74D-08106223.9 4.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1242 -760.3887053302 2.73D-12 9.49D-09 3.74D-08106305.3 4.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1243 -760.3887053302 -2.50D-12 9.51D-09 3.74D-08106386.9 4.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1244 -760.3887053302 2.16D-12 9.53D-09 3.74D-08106470.2 4.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1245 -760.3887053302 4.55D-12 9.55D-09 3.74D-08106555.1 4.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1246 -760.3887053302 -4.89D-12 9.57D-09 3.74D-08106637.0 4.22D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1247 -760.3887053302 1.14D-13 9.59D-09 3.74D-08106719.7 4.22D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1248 -760.3887053302 -5.80D-12 9.61D-09 3.74D-08106804.5 4.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1249 -760.3887053302 4.43D-12 9.63D-09 3.74D-08106885.2 4.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1250 -760.3887053302 9.55D-12 9.65D-09 3.74D-08106966.7 4.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1251 -760.3887053302 -2.84D-12 9.67D-09 3.74D-08107048.3 4.26D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1252 -760.3887053302 -6.59D-12 9.69D-09 3.74D-08107138.0 4.27D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1253 -760.3887053302 -1.59D-12 9.71D-09 3.74D-08107215.7 4.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1254 -760.3887053302 -1.93D-12 9.73D-09 3.74D-08107298.9 4.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1255 -760.3887053302 5.46D-12 9.75D-09 3.74D-08107378.6 4.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1256 -760.3887053302 -7.28D-12 9.77D-09 3.74D-08107459.9 4.30D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1257 -760.3887053302 5.12D-12 9.79D-09 3.74D-08107544.8 4.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1258 -760.3887053302 3.18D-12 9.81D-09 3.74D-08107627.6 4.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1259 -760.3887053302 2.39D-12 9.83D-09 3.74D-08107711.6 4.33D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1260 -760.3887053302 -7.16D-12 9.85D-09 3.74D-08107795.3 4.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1261 -760.3887053302 -3.98D-12 9.87D-09 3.74D-08107879.7 4.35D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1262 -760.3887053302 -9.09D-13 9.89D-09 3.74D-08107961.0 4.36D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1263 -760.3887053302 5.91D-12 9.91D-09 3.74D-08108044.6 4.36D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1264 -760.3887053302 -3.41D-13 9.93D-09 3.74D-08108128.4 4.37D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1265 -760.3887053302 -4.55D-13 9.95D-09 3.74D-08108214.5 4.38D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1266 -760.3887053302 3.18D-12 9.97D-09 3.74D-08108298.2 4.39D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1267 -760.3887053302 -2.39D-12 9.99D-09 3.74D-08108379.9 4.40D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1268 -760.3887053302 5.57D-12 1.00D-08 3.74D-08108465.1 4.41D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1269 -760.3887053302 -4.66D-12 1.00D-08 3.74D-08108539.7 4.42D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1270 -760.3887053302 -2.96D-12 1.01D-08 3.74D-08108621.9 4.43D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1271 -760.3887053302 -1.48D-12 1.01D-08 3.74D-08108701.9 4.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1272 -760.3887053302 -1.71D-12 1.01D-08 3.74D-08108786.9 4.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1273 -760.3887053302 -1.14D-12 1.01D-08 3.74D-08108860.6 4.45D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1274 -760.3887053302 1.14D-13 1.01D-08 3.74D-08108940.8 4.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1275 -760.3887053302 1.93D-12 1.02D-08 3.74D-08109025.4 4.47D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1276 -760.3887053302 2.05D-12 1.02D-08 3.74D-08109109.1 4.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1277 -760.3887053302 3.07D-12 1.02D-08 3.74D-08109194.5 4.49D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1278 -760.3887053302 1.14D-13 1.02D-08 3.74D-08109275.4 4.50D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1279 -760.3887053302 -2.27D-12 1.02D-08 3.74D-08109356.4 4.51D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1280 -760.3887053302 -5.68D-13 1.03D-08 3.74D-08109439.2 4.52D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1281 -760.3887053302 4.55D-13 1.03D-08 3.74D-08109523.6 4.53D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1282 -760.3887053302 1.36D-12 1.03D-08 3.74D-08109599.2 4.54D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1283 -760.3887053302 1.02D-12 1.03D-08 3.74D-08109680.3 4.54D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1284 -760.3887053302 -2.84D-12 1.03D-08 3.74D-08109761.2 4.55D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1285 -760.3887053302 -4.55D-13 1.04D-08 3.74D-08109842.2 4.56D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1286 -760.3887053302 1.82D-12 1.04D-08 3.74D-08109927.1 4.57D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1287 -760.3887053302 1.25D-12 1.04D-08 3.74D-08110010.8 4.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1288 -760.3887053302 -7.96D-13 1.04D-08 3.74D-08110091.3 4.59D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1289 -760.3887053302 -2.16D-12 1.05D-08 3.74D-08110173.2 4.60D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1290 -760.3887053302 3.64D-12 1.05D-08 3.74D-08110253.4 4.61D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1291 -760.3887053302 1.36D-12 1.05D-08 3.74D-08110338.5 4.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1292 -760.3887053302 5.80D-12 1.05D-08 3.74D-08110414.8 4.63D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1293 -760.3887053302 -8.87D-12 1.05D-08 3.74D-08110505.8 4.64D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1294 -760.3887053302 -5.68D-12 1.06D-08 3.74D-08110591.2 4.65D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1295 -760.3887053302 0.00D+00 1.06D-08 3.74D-08110668.1 4.66D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1296 -760.3887053302 6.93D-12 1.06D-08 3.74D-08110760.9 4.67D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1297 -760.3887053302 -5.46D-12 1.06D-08 3.74D-08110849.9 4.68D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1298 -760.3887053302 -1.25D-12 1.06D-08 3.74D-08110925.6 4.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1299 -760.3887053302 -3.41D-13 1.07D-08 3.74D-08111014.0 4.70D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1300 -760.3887053302 -4.89D-12 1.07D-08 3.74D-08111104.2 4.70D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1301 -760.3887053302 8.19D-12 1.07D-08 3.74D-08111189.5 4.71D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1302 -760.3887053302 -2.61D-12 1.07D-08 3.74D-08111279.5 4.72D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1303 -760.3887053302 -7.96D-13 1.08D-08 3.74D-08111371.9 4.73D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1304 -760.3887053302 3.18D-12 1.08D-08 3.74D-08111460.2 4.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1305 -760.3887053302 -2.05D-12 1.08D-08 3.74D-08111546.1 4.75D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1306 -760.3887053302 -7.96D-13 1.08D-08 3.74D-08111641.8 4.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1307 -760.3887053302 -2.27D-12 1.08D-08 3.74D-08111728.7 4.77D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1308 -760.3887053302 2.05D-12 1.09D-08 3.74D-08111809.2 4.78D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1309 -760.3887053302 -1.14D-13 1.09D-08 3.74D-08111889.2 4.79D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1310 -760.3887053302 3.18D-12 1.09D-08 3.74D-08111971.1 4.80D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1311 -760.3887053302 -4.55D-12 1.09D-08 3.74D-08112051.7 4.81D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1312 -760.3887053302 2.27D-12 1.10D-08 3.74D-08112138.7 4.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1313 -760.3887053302 -9.32D-12 1.10D-08 3.74D-08112218.6 4.83D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1314 -760.3887053302 8.98D-12 1.10D-08 3.74D-08112300.4 4.84D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1315 -760.3887053302 -2.39D-12 1.10D-08 3.74D-08112376.3 4.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1316 -760.3887053302 -1.07D-11 1.10D-08 3.74D-08112461.2 4.86D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1317 -760.3887053302 1.65D-11 1.11D-08 3.74D-08112543.3 4.87D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1318 -760.3887053302 -8.53D-12 1.11D-08 3.74D-08112625.6 4.88D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1319 -760.3887053302 1.14D-13 1.11D-08 3.74D-08112708.0 4.89D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1320 -760.3887053302 -8.07D-12 1.11D-08 3.74D-08112788.4 4.90D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1321 -760.3887053302 1.14D-11 1.12D-08 3.74D-08112874.0 4.91D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1322 -760.3887053302 -1.71D-12 1.12D-08 3.74D-08112956.3 4.92D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1323 -760.3887053302 3.18D-12 1.12D-08 3.74D-08113037.9 4.93D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1324 -760.3887053302 -1.14D-12 1.12D-08 3.74D-08113116.4 4.94D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1325 -760.3887053302 -1.48D-12 1.13D-08 3.74D-08113196.6 4.95D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1326 -760.3887053302 2.27D-12 1.13D-08 3.74D-08113281.4 4.96D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1327 -760.3887053302 6.82D-13 1.13D-08 3.74D-08113363.0 4.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1328 -760.3887053302 -3.64D-12 1.13D-08 3.74D-08113443.2 4.98D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1329 -760.3887053302 -5.68D-13 1.13D-08 3.74D-08113528.0 4.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1330 -760.3887053302 3.30D-12 1.14D-08 3.74D-08113605.6 5.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1331 -760.3887053302 -1.25D-12 1.14D-08 3.74D-08113686.6 5.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1332 -760.3887053302 -3.18D-12 1.14D-08 3.74D-08113767.5 5.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1333 -760.3887053302 4.43D-12 1.14D-08 3.74D-08113848.5 5.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1334 -760.3887053302 -6.71D-12 1.15D-08 3.74D-08113927.4 5.04D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1335 -760.3887053302 6.37D-12 1.15D-08 3.74D-08114014.8 5.05D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1336 -760.3887053302 -2.16D-12 1.15D-08 3.74D-08114097.8 5.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1337 -760.3887053302 1.25D-12 1.15D-08 3.74D-08114179.9 5.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1338 -760.3887053302 -5.57D-12 1.16D-08 3.74D-08114263.5 5.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1339 -760.3887053302 4.21D-12 1.16D-08 3.74D-08114353.2 5.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1340 -760.3887053302 3.75D-12 1.16D-08 3.74D-08114433.9 5.10D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1341 -760.3887053302 -6.93D-12 1.16D-08 3.74D-08114514.8 5.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1342 -760.3887053302 0.00D+00 1.16D-08 3.74D-08114597.9 5.12D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1343 -760.3887053302 -7.96D-13 1.17D-08 3.74D-08114684.3 5.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1344 -760.3887053302 3.41D-13 1.17D-08 3.74D-08114767.3 5.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1345 -760.3887053302 -1.14D-13 1.17D-08 3.74D-08114849.7 5.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1346 -760.3887053302 3.41D-13 1.17D-08 3.74D-08114929.5 5.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1347 -760.3887053302 1.59D-12 1.18D-08 3.74D-08115009.8 5.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1348 -760.3887053302 1.22D-11 1.18D-08 3.74D-08115089.5 5.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1349 -760.3887053302 -6.93D-12 1.18D-08 3.74D-08115171.2 5.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1350 -760.3887053302 -8.41D-12 1.18D-08 3.74D-08115252.8 5.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1351 -760.3887053302 3.07D-12 1.19D-08 3.74D-08115340.7 5.22D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1352 -760.3887053302 -3.07D-12 1.19D-08 3.74D-08115427.2 5.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1353 -760.3887053302 -1.36D-12 1.19D-08 3.74D-08115513.2 5.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1354 -760.3887053302 6.71D-12 1.19D-08 3.74D-08115598.4 5.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1355 -760.3887053302 -6.82D-13 1.20D-08 3.74D-08115680.1 5.26D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1356 -760.3887053302 -1.36D-12 1.20D-08 3.74D-08115761.7 5.27D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1357 -760.3887053302 -1.59D-12 1.20D-08 3.74D-08115845.2 5.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1358 -760.3887053302 -1.36D-12 1.20D-08 3.74D-08115927.2 5.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1359 -760.3887053302 -7.96D-13 1.21D-08 3.74D-08116020.1 5.30D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1360 -760.3887053302 9.09D-13 1.21D-08 3.74D-08116111.4 5.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1361 -760.3887053302 1.93D-12 1.21D-08 3.74D-08116198.0 5.33D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1362 -760.3887053302 -5.57D-12 1.21D-08 3.74D-08116285.3 5.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1363 -760.3887053302 6.82D-12 1.22D-08 3.74D-08116369.3 5.35D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1364 -760.3887053302 -2.27D-12 1.22D-08 3.74D-08116456.1 5.36D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1365 -760.3887053302 2.27D-13 1.22D-08 3.74D-08116539.3 5.37D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1366 -760.3887053302 -2.73D-12 1.22D-08 3.74D-08116625.4 5.38D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1367 -760.3887053302 -1.48D-12 1.23D-08 3.74D-08116711.5 5.39D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1368 -760.3887053302 3.41D-12 1.23D-08 3.74D-08116795.5 5.40D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1369 -760.3887053302 -2.73D-12 1.23D-08 3.74D-08116875.6 5.41D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1370 -760.3887053302 1.48D-12 1.23D-08 3.74D-08116957.2 5.42D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1371 -760.3887053302 -4.77D-12 1.24D-08 3.74D-08117039.4 5.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1372 -760.3887053302 1.16D-11 1.24D-08 3.74D-08117118.9 5.45D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1373 -760.3887053302 -8.07D-12 1.24D-08 3.74D-08117206.7 5.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1374 -760.3887053302 7.96D-13 1.24D-08 3.74D-08117286.9 5.47D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1375 -760.3887053302 1.48D-12 1.25D-08 3.74D-08117369.6 5.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1376 -760.3887053302 -5.68D-12 1.25D-08 3.74D-08117448.0 5.49D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1377 -760.3887053302 1.82D-12 1.25D-08 3.74D-08117528.0 5.50D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1378 -760.3887053302 9.09D-13 1.25D-08 3.74D-08117614.6 5.51D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1379 -760.3887053302 3.41D-13 1.26D-08 3.74D-08117694.5 5.53D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1380 -760.3887053302 0.00D+00 1.26D-08 3.74D-08117774.9 5.54D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1381 -760.3887053302 1.02D-12 1.26D-08 3.74D-08117855.9 5.55D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1382 -760.3887053302 6.93D-12 1.26D-08 3.74D-08117935.7 5.56D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1383 -760.3887053302 -8.53D-12 1.27D-08 3.74D-08118017.4 5.57D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1384 -760.3887053302 -3.07D-12 1.27D-08 3.74D-08118095.3 5.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1385 -760.3887053302 7.73D-12 1.27D-08 3.74D-08118175.5 5.59D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1386 -760.3887053302 -3.18D-12 1.28D-08 3.74D-08118255.8 5.60D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1387 -760.3887053302 6.25D-12 1.28D-08 3.74D-08118336.0 5.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1388 -760.3887053302 -5.00D-12 1.28D-08 3.74D-08118416.6 5.63D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1389 -760.3887053302 -2.50D-12 1.28D-08 3.74D-08118496.8 5.64D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1390 -760.3887053302 9.09D-13 1.29D-08 3.74D-08118579.8 5.65D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1391 -760.3887053302 2.84D-12 1.29D-08 3.74D-08118662.9 5.66D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1392 -760.3887053302 -4.32D-12 1.29D-08 3.74D-08118746.0 5.67D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1393 -760.3887053302 4.66D-12 1.29D-08 3.74D-08118830.3 5.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1394 -760.3887053302 -2.16D-12 1.30D-08 3.74D-08118915.0 5.70D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1395 -760.3887053302 -6.82D-12 1.30D-08 3.74D-08118997.3 5.71D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1396 -760.3887053302 6.59D-12 1.30D-08 3.74D-08119080.4 5.72D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1397 -760.3887053302 1.82D-12 1.30D-08 3.74D-08119161.7 5.73D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1398 -760.3887053302 -1.14D-13 1.31D-08 3.74D-08119243.6 5.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1399 -760.3887053302 -1.07D-11 1.31D-08 3.74D-08119326.1 5.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1400 -760.3887053302 2.50D-12 1.31D-08 3.74D-08119410.2 5.77D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1401 -760.3887053302 2.27D-12 1.32D-08 3.74D-08119493.4 5.78D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1402 -760.3887053302 2.50D-12 1.32D-08 3.74D-08119581.6 5.79D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1403 -760.3887053302 3.07D-12 1.32D-08 3.74D-08119658.2 5.80D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1404 -760.3887053302 5.68D-13 1.32D-08 3.74D-08119748.3 5.81D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1405 -760.3887053302 -3.98D-12 1.33D-08 3.74D-08119834.6 5.83D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1406 -760.3887053302 -1.82D-12 1.33D-08 3.74D-08119909.8 5.84D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1407 -760.3887053302 -2.27D-12 1.33D-08 3.74D-08119992.1 5.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1408 -760.3887053302 -2.16D-12 1.33D-08 3.74D-08120075.1 5.86D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1409 -760.3887053302 4.32D-12 1.34D-08 3.74D-08120155.6 5.87D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1410 -760.3887053302 -1.16D-11 1.34D-08 3.74D-08120241.5 5.89D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1411 -760.3887053302 1.05D-11 1.34D-08 3.74D-08120316.7 5.90D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1412 -760.3887053302 3.30D-12 1.35D-08 3.74D-08120400.0 5.91D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1413 -760.3887053302 -4.32D-12 1.35D-08 3.74D-08120482.8 5.92D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1414 -760.3887053302 -2.50D-12 1.35D-08 3.74D-08120572.3 5.93D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1415 -760.3887053302 1.14D-12 1.35D-08 3.74D-08120662.0 5.95D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1416 -760.3887053302 1.25D-11 1.36D-08 3.74D-08120745.5 5.96D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1417 -760.3887053302 -4.77D-12 1.36D-08 3.74D-08120831.4 5.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1418 -760.3887053302 -4.32D-12 1.36D-08 3.74D-08120913.2 5.98D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1419 -760.3887053302 1.93D-12 1.37D-08 3.74D-08120990.8 5.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1420 -760.3887053302 -6.03D-12 1.37D-08 3.74D-08121072.8 6.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1421 -760.3887053302 -1.71D-12 1.37D-08 3.74D-08121154.8 6.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1422 -760.3887053302 1.07D-11 1.37D-08 3.74D-08121236.6 6.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1423 -760.3887053302 -1.14D-11 1.38D-08 3.74D-08121325.3 6.04D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1424 -760.3887053302 1.93D-12 1.38D-08 3.74D-08121410.0 6.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1425 -760.3887053302 4.21D-12 1.38D-08 3.74D-08121496.1 6.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1426 -760.3887053302 -5.68D-12 1.39D-08 3.74D-08121582.5 6.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1427 -760.3887053302 4.55D-12 1.39D-08 3.74D-08121669.7 6.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1428 -760.3887053302 -4.77D-12 1.39D-08 3.74D-08121750.4 6.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1429 -760.3887053302 -2.05D-12 1.39D-08 3.74D-08121831.0 6.12D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1430 -760.3887053302 2.27D-12 1.40D-08 3.74D-08121912.7 6.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1431 -760.3887053302 6.59D-12 1.40D-08 3.74D-08121997.1 6.14D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1432 -760.3887053302 -6.37D-12 1.40D-08 3.74D-08122081.4 6.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1433 -760.3887053302 2.50D-12 1.41D-08 3.74D-08122164.8 6.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1434 -760.3887053302 -5.57D-12 1.41D-08 3.74D-08122248.1 6.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1435 -760.3887053302 3.87D-12 1.41D-08 3.74D-08122331.5 6.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1436 -760.3887053302 4.55D-13 1.41D-08 3.74D-08122415.3 6.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1437 -760.3887053302 -4.21D-12 1.42D-08 3.74D-08122496.9 6.22D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1438 -760.3887053302 9.89D-12 1.42D-08 3.74D-08122580.1 6.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1439 -760.3887053302 -2.27D-12 1.42D-08 3.74D-08122662.8 6.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1440 -760.3887053302 -2.50D-12 1.43D-08 3.74D-08122742.3 6.26D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1441 -760.3887053302 -2.50D-12 1.43D-08 3.74D-08122829.1 6.27D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1442 -760.3887053302 5.23D-12 1.43D-08 3.74D-08122910.6 6.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1443 -760.3887053302 -2.16D-12 1.43D-08 3.74D-08122992.1 6.30D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1444 -760.3887053302 -1.51D-11 1.44D-08 3.74D-08123073.6 6.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1445 -760.3887053302 2.16D-12 1.44D-08 3.74D-08123156.8 6.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1446 -760.3887053302 2.50D-12 1.44D-08 3.74D-08123242.2 6.33D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1447 -760.3887053302 -3.64D-12 1.45D-08 3.74D-08123322.7 6.35D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1448 -760.3887053302 1.05D-11 1.45D-08 3.74D-08123404.2 6.36D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1449 -760.3887053302 -7.96D-12 1.45D-08 3.74D-08123487.3 6.37D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1450 -760.3887053302 7.16D-12 1.46D-08 3.74D-08123570.5 6.39D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1451 -760.3887053302 -2.05D-12 1.46D-08 3.74D-08123657.5 6.40D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1452 -760.3887053302 -2.96D-12 1.46D-08 3.74D-08123739.0 6.41D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1453 -760.3887053302 -1.14D-12 1.46D-08 3.74D-08123820.5 6.43D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1454 -760.3887053302 -1.82D-12 1.47D-08 3.74D-08123900.6 6.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1455 -760.3887053302 1.02D-12 1.47D-08 3.74D-08123982.1 6.45D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1456 -760.3887053302 -3.75D-12 1.47D-08 3.74D-08124068.5 6.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1457 -760.3887053302 1.15D-11 1.48D-08 3.74D-08124149.3 6.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1458 -760.3887053302 -3.87D-12 1.48D-08 3.74D-08124237.0 6.49D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1459 -760.3887053302 7.16D-12 1.48D-08 3.74D-08124315.6 6.50D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1460 -760.3887053302 -6.93D-12 1.49D-08 3.74D-08124395.3 6.52D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1461 -760.3887053302 -3.87D-12 1.49D-08 3.74D-08124478.5 6.53D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1462 -760.3887053302 5.23D-12 1.49D-08 3.74D-08124556.9 6.54D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1463 -760.3887053302 -5.57D-12 1.50D-08 3.74D-08124641.1 6.56D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1464 -760.3887053302 7.39D-12 1.50D-08 3.74D-08124721.8 6.57D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1465 -760.3887053302 -3.18D-12 1.50D-08 3.74D-08124813.7 6.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1466 -760.3887053302 -1.36D-12 1.51D-08 3.74D-08124898.0 6.60D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1467 -760.3887053302 -5.23D-12 1.51D-08 3.74D-08124977.9 6.61D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1468 -760.3887053302 4.32D-12 1.51D-08 3.74D-08125065.5 6.63D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1469 -760.3887053302 6.82D-13 1.51D-08 3.74D-08125150.2 6.64D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1470 -760.3887053302 -4.43D-12 1.52D-08 3.74D-08125232.3 6.65D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1471 -760.3887053302 6.82D-13 1.52D-08 3.74D-08125320.2 6.67D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1472 -760.3887053302 0.00D+00 1.52D-08 3.74D-08125404.6 6.68D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1473 -760.3887053302 3.41D-13 1.53D-08 3.74D-08125488.2 6.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1474 -760.3887053302 -2.84D-12 1.53D-08 3.74D-08125571.7 6.71D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1475 -760.3887053302 1.82D-12 1.53D-08 3.74D-08125654.1 6.72D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1476 -760.3887053302 7.96D-13 1.54D-08 3.74D-08125735.3 6.73D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1477 -760.3887053302 2.39D-12 1.54D-08 3.74D-08125819.7 6.75D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1478 -760.3887053302 1.02D-12 1.54D-08 3.74D-08125901.2 6.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1479 -760.3887053302 -1.05D-11 1.55D-08 3.74D-08125985.9 6.78D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1480 -760.3887053302 1.05D-11 1.55D-08 3.74D-08126067.8 6.79D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1481 -760.3887053302 -4.09D-12 1.55D-08 3.74D-08126149.6 6.80D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1482 -760.3887053302 -3.41D-12 1.56D-08 3.74D-08126230.4 6.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1483 -760.3887053302 -1.25D-12 1.56D-08 3.74D-08126313.7 6.83D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1484 -760.3887053302 3.87D-12 1.56D-08 3.74D-08126395.3 6.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1485 -760.3887053302 -4.89D-12 1.57D-08 3.74D-08126477.4 6.86D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1486 -760.3887053302 3.41D-12 1.57D-08 3.74D-08126559.5 6.87D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1487 -760.3887053302 3.87D-12 1.57D-08 3.74D-08126639.3 6.89D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1488 -760.3887053302 -2.50D-12 1.58D-08 3.74D-08126718.9 6.90D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1489 -760.3887053302 -4.09D-12 1.58D-08 3.74D-08126805.2 6.92D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1490 -760.3887053302 4.43D-12 1.58D-08 3.74D-08126888.8 6.93D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1491 -760.3887053302 3.07D-12 1.59D-08 3.74D-08126969.9 6.94D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1492 -760.3887053302 -3.52D-12 1.59D-08 3.74D-08127055.1 6.96D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1493 -760.3887053302 -3.41D-13 1.59D-08 3.74D-08127137.4 6.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1494 -760.3887053302 -2.50D-12 1.60D-08 3.74D-08127222.4 6.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1495 -760.3887053302 3.98D-12 1.60D-08 3.74D-08127301.1 7.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1496 -760.3887053302 -3.64D-12 1.60D-08 3.74D-08127379.8 7.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1497 -760.3887053302 -1.48D-12 1.61D-08 3.74D-08127458.5 7.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1498 -760.3887053302 1.71D-12 1.61D-08 3.74D-08127537.2 7.04D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1499 -760.3887053302 -5.68D-13 1.61D-08 3.74D-08127622.2 7.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1500 -760.3887053302 -1.48D-12 1.62D-08 3.74D-08127698.1 7.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1501 -760.3887053302 3.98D-12 1.62D-08 3.74D-08127780.3 7.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1502 -760.3887053302 -5.12D-12 1.62D-08 3.74D-08127862.7 7.10D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1503 -760.3887053302 -5.91D-12 1.63D-08 3.74D-08127942.6 7.12D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1504 -760.3887053302 5.34D-12 1.63D-08 3.74D-08128032.3 7.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1505 -760.3887053302 3.75D-12 1.63D-08 3.74D-08128114.4 7.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1506 -760.3887053302 4.55D-13 1.64D-08 3.74D-08128193.5 7.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1507 -760.3887053302 2.27D-13 1.64D-08 3.74D-08128272.2 7.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1508 -760.3887053302 -2.05D-12 1.64D-08 3.74D-08128350.9 7.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1509 -760.3887053302 -1.02D-12 1.65D-08 3.74D-08128437.3 7.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1510 -760.3887053302 1.14D-12 1.65D-08 3.74D-08128523.5 7.22D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1511 -760.3887053302 -2.73D-12 1.65D-08 3.74D-08128612.2 7.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1512 -760.3887053302 2.50D-12 1.66D-08 3.74D-08128690.4 7.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1513 -760.3887053302 1.02D-12 1.66D-08 3.74D-08128774.1 7.26D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1514 -760.3887053302 -5.46D-12 1.66D-08 3.74D-08128855.9 7.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1515 -760.3887053302 -2.96D-12 1.67D-08 3.74D-08128941.2 7.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1516 -760.3887053302 1.36D-12 1.67D-08 3.74D-08129027.6 7.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1517 -760.3887053302 5.12D-12 1.67D-08 3.74D-08129113.4 7.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1518 -760.3887053302 -6.25D-12 1.68D-08 3.74D-08129191.9 7.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1519 -760.3887053302 6.93D-12 1.68D-08 3.74D-08129274.0 7.35D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1520 -760.3887053302 -4.43D-12 1.69D-08 3.74D-08129358.7 7.37D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1521 -760.3887053302 -3.41D-12 1.69D-08 3.74D-08129445.2 7.38D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1522 -760.3887053302 -5.34D-12 1.69D-08 3.74D-08129527.8 7.40D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1523 -760.3887053302 7.05D-12 1.70D-08 3.74D-08129613.7 7.41D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1524 -760.3887053302 1.59D-12 1.70D-08 3.74D-08129695.5 7.43D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1525 -760.3887053302 -7.50D-12 1.70D-08 3.74D-08129779.2 7.45D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1526 -760.3887053302 3.75D-12 1.71D-08 3.74D-08129866.3 7.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1527 -760.3887053302 -7.73D-12 1.71D-08 3.74D-08129952.6 7.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1528 -760.3887053302 1.18D-11 1.71D-08 3.74D-08130034.6 7.49D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1529 -760.3887053302 6.82D-13 1.72D-08 3.74D-08130116.6 7.51D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1530 -760.3887053302 6.82D-13 1.72D-08 3.74D-08130204.1 7.52D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1531 -760.3887053302 -2.27D-12 1.72D-08 3.74D-08130286.9 7.54D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1532 -760.3887053302 -9.09D-13 1.73D-08 3.74D-08130369.4 7.55D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1533 -760.3887053302 -7.73D-12 1.73D-08 3.74D-08130456.4 7.57D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1534 -760.3887053302 3.98D-12 1.74D-08 3.74D-08130541.7 7.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1535 -760.3887053302 2.27D-12 1.74D-08 3.74D-08130629.2 7.60D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1536 -760.3887053302 -2.05D-12 1.74D-08 3.74D-08130709.7 7.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1537 -760.3887053302 9.09D-12 1.75D-08 3.74D-08130791.6 7.63D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1538 -760.3887053302 -9.32D-12 1.75D-08 3.74D-08130874.1 7.65D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1539 -760.3887053302 -1.71D-12 1.75D-08 3.74D-08130957.0 7.66D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1540 -760.3887053302 1.25D-12 1.76D-08 3.74D-08131037.5 7.68D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1541 -760.3887053302 -2.16D-12 1.76D-08 3.74D-08131122.6 7.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1542 -760.3887053302 3.18D-12 1.77D-08 3.74D-08131205.0 7.71D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1543 -760.3887053302 9.09D-13 1.77D-08 3.74D-08131289.0 7.73D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1544 -760.3887053302 -7.62D-12 1.77D-08 3.74D-08131371.7 7.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1545 -760.3887053302 6.82D-12 1.78D-08 3.74D-08131453.2 7.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1546 -760.3887053302 -6.25D-12 1.78D-08 3.74D-08131542.6 7.77D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1547 -760.3887053302 5.91D-12 1.78D-08 3.74D-08131627.6 7.79D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1548 -760.3887053302 -3.52D-12 1.79D-08 3.74D-08131710.6 7.81D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1549 -760.3887053302 -5.68D-13 1.79D-08 3.74D-08131795.3 7.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1550 -760.3887053302 1.48D-12 1.80D-08 3.74D-08131877.0 7.84D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1551 -760.3887053302 9.09D-13 1.80D-08 3.74D-08131954.5 7.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1552 -760.3887053302 -4.89D-12 1.80D-08 3.74D-08132037.0 7.87D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1553 -760.3887053302 -2.39D-12 1.81D-08 3.74D-08132126.5 7.89D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1554 -760.3887053302 2.73D-12 1.81D-08 3.74D-08132208.3 7.90D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1555 -760.3887053302 4.43D-12 1.81D-08 3.74D-08132291.3 7.92D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1556 -760.3887053302 3.52D-12 1.82D-08 3.74D-08132372.5 7.93D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1557 -760.3887053302 -1.09D-11 1.82D-08 3.74D-08132460.7 7.95D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1558 -760.3887053302 -4.55D-13 1.83D-08 3.74D-08132543.6 7.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1559 -760.3887053302 6.48D-12 1.83D-08 3.74D-08132627.1 7.98D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1560 -760.3887053302 -2.96D-12 1.83D-08 3.74D-08132708.2 8.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1561 -760.3887053302 2.73D-12 1.84D-08 3.74D-08132790.0 8.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1562 -760.3887053302 -1.02D-12 1.84D-08 3.74D-08132872.4 8.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1563 -760.3887053302 -3.87D-12 1.85D-08 3.74D-08132956.2 8.05D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1564 -760.3887053302 -2.39D-12 1.85D-08 3.74D-08133044.3 8.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1565 -760.3887053302 1.48D-12 1.85D-08 3.74D-08133120.6 8.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1566 -760.3887053302 -4.55D-13 1.86D-08 3.74D-08133204.5 8.10D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1567 -760.3887053302 -1.71D-12 1.86D-08 3.74D-08133289.3 8.12D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1568 -760.3887053302 2.39D-12 1.87D-08 3.74D-08133375.9 8.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1569 -760.3887053302 -2.27D-13 1.87D-08 3.74D-08133461.6 8.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1570 -760.3887053302 6.82D-13 1.87D-08 3.74D-08133546.0 8.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1571 -760.3887053302 -4.66D-12 1.88D-08 3.74D-08133639.6 8.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1572 -760.3887053302 7.96D-13 1.88D-08 3.74D-08133732.3 8.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1573 -760.3887053302 2.61D-12 1.89D-08 3.74D-08133816.4 8.22D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1574 -760.3887053302 -2.27D-13 1.89D-08 3.74D-08133900.6 8.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1575 -760.3887053302 -3.41D-12 1.89D-08 3.74D-08133983.3 8.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1576 -760.3887053302 1.25D-12 1.90D-08 3.74D-08134067.4 8.27D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1577 -760.3887053302 -6.93D-12 1.90D-08 3.74D-08134149.9 8.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1578 -760.3887053302 3.30D-12 1.91D-08 3.74D-08134236.6 8.30D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1579 -760.3887053302 1.93D-12 1.91D-08 3.74D-08134326.2 8.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1580 -760.3887053302 -4.55D-12 1.91D-08 3.74D-08134396.4 8.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1581 -760.3887053302 4.09D-12 1.92D-08 3.74D-08134471.6 8.35D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1582 -760.3887053302 -1.02D-12 1.92D-08 3.74D-08134558.1 8.37D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1583 -760.3887053302 5.34D-12 1.93D-08 3.74D-08134643.9 8.39D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1584 -760.3887053302 -8.64D-12 1.93D-08 3.74D-08134735.6 8.41D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1585 -760.3887053302 7.96D-12 1.94D-08 3.74D-08134822.3 8.42D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1586 -760.3887053302 -2.27D-13 1.94D-08 3.74D-08134909.9 8.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1587 -760.3887053302 -4.43D-12 1.94D-08 3.74D-08134992.9 8.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1588 -760.3887053302 5.68D-13 1.95D-08 3.74D-08135081.9 8.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1589 -760.3887053302 -9.09D-13 1.95D-08 3.74D-08135167.8 8.49D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1590 -760.3887053302 -1.02D-12 1.96D-08 3.74D-08135249.2 8.51D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1591 -760.3887053302 -1.48D-12 1.96D-08 3.74D-08135331.7 8.53D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1592 -760.3887053302 1.93D-12 1.96D-08 3.74D-08135418.0 8.55D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1593 -760.3887053302 3.41D-13 1.97D-08 3.74D-08135492.7 8.56D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1594 -760.3887053302 2.39D-12 1.97D-08 3.74D-08135582.8 8.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1595 -760.3887053302 -4.55D-12 1.98D-08 3.74D-08135668.9 8.60D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1596 -760.3887053302 -1.59D-12 1.98D-08 3.74D-08135753.9 8.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1597 -760.3887053302 -3.98D-12 1.99D-08 3.74D-08135839.9 8.63D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1598 -760.3887053302 -7.96D-13 1.99D-08 3.74D-08135924.1 8.65D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1599 -760.3887053302 4.09D-12 1.99D-08 3.74D-08136007.7 8.67D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1600 -760.3887053302 1.82D-12 2.00D-08 3.74D-08136103.7 8.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1601 -760.3887053302 -4.21D-12 2.00D-08 3.74D-08136183.8 8.71D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1602 -760.3887053302 -7.96D-13 2.01D-08 3.74D-08136275.7 8.72D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1603 -760.3887053302 1.93D-12 2.01D-08 3.74D-08136364.9 8.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1604 -760.3887053302 -4.43D-12 2.02D-08 3.74D-08136454.7 8.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1605 -760.3887053302 4.55D-12 2.02D-08 3.74D-08136541.0 8.78D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1606 -760.3887053302 1.71D-12 2.02D-08 3.74D-08136625.1 8.80D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1607 -760.3887053302 -3.41D-13 2.03D-08 3.74D-08136710.1 8.81D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1608 -760.3887053302 -6.71D-12 2.03D-08 3.74D-08136799.7 8.83D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1609 -760.3887053303 -1.71D-12 2.04D-08 3.74D-08136886.7 8.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1610 -760.3887053302 2.39D-12 2.04D-08 3.74D-08136971.4 8.87D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1611 -760.3887053302 -1.02D-12 2.05D-08 3.74D-08137058.7 8.89D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1612 -760.3887053303 -4.55D-12 2.05D-08 3.74D-08137146.2 8.91D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1613 -760.3887053303 2.61D-12 2.06D-08 3.74D-08137235.8 8.92D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1614 -760.3887053302 1.82D-12 2.06D-08 3.74D-08137318.3 8.94D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1615 -760.3887053302 6.37D-12 2.06D-08 3.74D-08137400.8 8.96D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1616 -760.3887053302 -5.12D-12 2.07D-08 3.74D-08137485.2 8.98D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1617 -760.3887053303 -6.14D-12 2.07D-08 3.74D-08137565.7 9.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1618 -760.3887053302 8.64D-12 2.08D-08 3.74D-08137649.7 9.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1619 -760.3887053303 -5.68D-12 2.08D-08 3.74D-08137734.5 9.04D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1620 -760.3887053303 -5.68D-13 2.09D-08 3.74D-08137820.6 9.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1621 -760.3887053303 -5.12D-12 2.09D-08 3.74D-08137908.5 9.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1622 -760.3887053303 4.32D-12 2.10D-08 3.74D-08138005.5 9.09D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1623 -760.3887053302 3.98D-12 2.10D-08 3.74D-08138098.1 9.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1624 -760.3887053303 -2.73D-12 2.11D-08 3.74D-08138183.1 9.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1625 -760.3887053302 2.84D-12 2.11D-08 3.74D-08138263.9 9.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1626 -760.3887053303 -6.25D-12 2.11D-08 3.74D-08138349.1 9.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1627 -760.3887053303 4.55D-13 2.12D-08 3.74D-08138436.4 9.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1628 -760.3887053303 -3.07D-12 2.12D-08 3.74D-08138522.8 9.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1629 -760.3887053303 -1.48D-12 2.13D-08 3.74D-08138611.7 9.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1630 -760.3887053303 2.96D-12 2.13D-08 3.74D-08138694.7 9.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1631 -760.3887053303 -5.91D-12 2.14D-08 3.74D-08138775.4 9.26D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1632 -760.3887053303 -1.71D-12 2.14D-08 3.74D-08138864.8 9.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1633 -760.3887053303 1.18D-11 2.15D-08 3.74D-08138956.5 9.30D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1634 -760.3887053303 1.02D-12 2.15D-08 3.74D-08139043.1 9.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1635 -760.3887053303 -1.25D-11 2.16D-08 3.74D-08139129.4 9.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1636 -760.3887053303 6.25D-12 2.16D-08 3.74D-08139217.4 9.36D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1637 -760.3887053303 -6.48D-12 2.17D-08 3.74D-08139303.5 9.38D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1638 -760.3887053303 1.26D-11 2.17D-08 3.74D-08139389.9 9.40D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1639 -760.3887053303 -3.41D-12 2.18D-08 3.74D-08139473.6 9.42D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1640 -760.3887053303 -9.55D-12 2.18D-08 3.74D-08139561.4 9.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1641 -760.3887053303 3.64D-12 2.19D-08 3.74D-08139653.6 9.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1642 -760.3887053303 1.36D-12 2.19D-08 3.74D-08139741.5 9.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1643 -760.3887053303 -3.30D-12 2.20D-08 3.74D-08139827.8 9.50D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1644 -760.3887053303 2.27D-13 2.20D-08 3.74D-08139914.7 9.52D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1645 -760.3887053303 3.07D-12 2.20D-08 3.74D-08140002.6 9.54D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1646 -760.3887053303 -4.43D-12 2.21D-08 3.74D-08140089.0 9.56D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1647 -760.3887053303 4.89D-12 2.21D-08 3.74D-08140175.5 9.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1648 -760.3887053303 3.07D-12 2.22D-08 3.74D-08140270.7 9.60D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1649 -760.3887053303 -6.93D-12 2.22D-08 3.74D-08140364.9 9.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1650 -760.3887053303 -3.64D-12 2.23D-08 3.74D-08140446.9 9.64D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1651 -760.3887053303 6.59D-12 2.23D-08 3.74D-08140533.2 9.66D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1652 -760.3887053303 -6.82D-12 2.24D-08 3.74D-08140615.3 9.68D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1653 -760.3887053303 -1.48D-12 2.24D-08 3.74D-08140700.2 9.70D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1654 -760.3887053303 3.30D-12 2.25D-08 3.74D-08140780.5 9.72D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1655 -760.3887053303 -6.82D-13 2.25D-08 3.74D-08140860.8 9.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1656 -760.3887053303 1.59D-12 2.26D-08 3.74D-08140947.4 9.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1657 -760.3887053303 -9.55D-12 2.26D-08 3.74D-08141028.4 9.78D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1658 -760.3887053303 7.50D-12 2.27D-08 3.74D-08141118.7 9.80D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1659 -760.3887053303 -4.89D-12 2.27D-08 3.74D-08141202.2 9.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1660 -760.3887053303 3.41D-12 2.28D-08 3.74D-08141285.5 9.84D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1661 -760.3887053303 -1.71D-12 2.28D-08 3.74D-08141373.0 9.86D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1662 -760.3887053303 1.18D-11 2.29D-08 3.74D-08141457.6 9.88D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1663 -760.3887053303 -3.87D-12 2.29D-08 3.74D-08141540.0 9.90D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1664 -760.3887053303 -2.96D-12 2.30D-08 3.74D-08141627.9 9.92D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1665 -760.3887053303 -5.57D-12 2.31D-08 3.74D-08141710.7 9.94D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1666 -760.3887053303 4.43D-12 2.31D-08 3.74D-08141796.7 9.96D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1667 -760.3887053303 -5.91D-12 2.32D-08 3.74D-08141880.2 9.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1668 -760.3887053303 -2.73D-12 2.32D-08 3.74D-08141962.3 1.00D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1669 -760.3887053303 1.36D-12 2.33D-08 3.74D-08142046.0 1.00D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1670 -760.3887053303 -2.16D-12 2.33D-08 3.74D-08142131.8 1.00D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1671 -760.3887053303 5.00D-12 2.34D-08 3.74D-08142214.6 1.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1672 -760.3887053303 -3.98D-12 2.34D-08 3.74D-08142299.1 1.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1673 -760.3887053303 5.68D-13 2.35D-08 3.74D-08142381.9 1.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1674 -760.3887053303 -7.39D-12 2.35D-08 3.74D-08142477.7 1.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1675 -760.3887053303 3.75D-12 2.36D-08 3.74D-08142560.4 1.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1676 -760.3887053303 -2.27D-12 2.36D-08 3.74D-08142636.7 1.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1677 -760.3887053303 6.03D-12 2.37D-08 3.74D-08142717.4 1.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1678 -760.3887053303 -5.91D-12 2.37D-08 3.74D-08142801.1 1.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1679 -760.3887053303 -5.46D-12 2.38D-08 3.74D-08142892.6 1.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1680 -760.3887053303 8.41D-12 2.38D-08 3.74D-08142980.3 1.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1681 -760.3887053303 -7.50D-12 2.39D-08 3.74D-08143075.6 1.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1682 -760.3887053303 -1.02D-12 2.39D-08 3.74D-08143159.0 1.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1683 -760.3887053303 -2.61D-12 2.40D-08 3.74D-08143256.8 1.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1684 -760.3887053303 1.03D-11 2.41D-08 3.74D-08143338.8 1.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1685 -760.3887053303 -4.89D-12 2.41D-08 3.74D-08143420.8 1.04D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1686 -760.3887053303 5.12D-12 2.42D-08 3.74D-08143501.1 1.04D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1687 -760.3887053303 -5.12D-12 2.42D-08 3.74D-08143585.6 1.04D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1688 -760.3887053303 3.52D-12 2.43D-08 3.74D-08143672.8 1.04D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1689 -760.3887053303 2.27D-12 2.43D-08 3.74D-08143752.6 1.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1690 -760.3887053303 -3.64D-12 2.44D-08 3.74D-08143839.6 1.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1691 -760.3887053303 -7.05D-12 2.44D-08 3.74D-08143931.4 1.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1692 -760.3887053303 2.05D-12 2.45D-08 3.74D-08144015.1 1.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1693 -760.3887053303 -1.36D-12 2.45D-08 3.74D-08144110.7 1.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1694 -760.3887053303 7.05D-12 2.46D-08 3.74D-08144193.8 1.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1695 -760.3887053303 -2.73D-12 2.47D-08 3.74D-08144282.3 1.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1696 -760.3887053303 -3.52D-12 2.47D-08 3.74D-08144359.9 1.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1697 -760.3887053303 -2.27D-12 2.48D-08 3.74D-08144444.7 1.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1698 -760.3887053303 -3.75D-12 2.48D-08 3.74D-08144525.6 1.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1699 -760.3887053303 -3.30D-12 2.49D-08 3.74D-08144602.9 1.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1700 -760.3887053303 4.55D-13 2.49D-08 3.74D-08144693.2 1.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1701 -760.3887053303 2.84D-12 2.50D-08 3.74D-08144780.2 1.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1702 -760.3887053303 1.59D-12 2.51D-08 3.74D-08144870.4 1.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1703 -760.3887053303 -9.09D-13 2.51D-08 3.74D-08144956.1 1.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1704 -760.3887053303 -1.25D-12 2.52D-08 3.74D-08145043.3 1.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1705 -760.3887053303 1.93D-12 2.52D-08 3.74D-08145124.5 1.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1706 -760.3887053303 -6.14D-12 2.53D-08 3.74D-08145210.5 1.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1707 -760.3887053303 2.73D-12 2.53D-08 3.74D-08145295.8 1.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1708 -760.3887053303 4.55D-12 2.54D-08 3.74D-08145384.2 1.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1709 -760.3887053303 -5.80D-12 2.55D-08 3.74D-08145465.4 1.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1710 -760.3887053303 -4.21D-12 2.55D-08 3.74D-08145548.9 1.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1711 -760.3887053303 3.30D-12 2.56D-08 3.74D-08145636.6 1.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1712 -760.3887053303 3.07D-12 2.56D-08 3.74D-08145720.6 1.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1713 -760.3887053303 -5.91D-12 2.57D-08 3.74D-08145808.9 1.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1714 -760.3887053303 -1.59D-12 2.58D-08 3.74D-08145898.8 1.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1715 -760.3887053303 8.30D-12 2.58D-08 3.74D-08145984.8 1.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1716 -760.3887053303 -4.43D-12 2.59D-08 3.74D-08146068.8 1.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1717 -760.3887053303 -5.23D-12 2.59D-08 3.74D-08146151.8 1.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1718 -760.3887053303 -4.09D-12 2.60D-08 3.74D-08146234.0 1.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1719 -760.3887053303 5.34D-12 2.61D-08 3.74D-08146321.6 1.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1720 -760.3887053303 -5.68D-12 2.61D-08 3.74D-08146405.9 1.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1721 -760.3887053303 1.31D-11 2.62D-08 3.74D-08146489.9 1.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1722 -760.3887053303 -8.64D-12 2.62D-08 3.74D-08146575.2 1.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1723 -760.3887053303 -2.84D-12 2.63D-08 3.74D-08146658.6 1.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1724 -760.3887053303 -2.27D-13 2.64D-08 3.74D-08146746.2 1.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1725 -760.3887053303 -1.14D-12 2.64D-08 3.74D-08146827.0 1.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1726 -760.3887053303 5.12D-12 2.65D-08 3.74D-08146914.6 1.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1727 -760.3887053303 -1.48D-12 2.65D-08 3.74D-08146999.2 1.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1728 -760.3887053303 -1.06D-11 2.66D-08 3.74D-08147082.2 1.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1729 -760.3887053303 7.62D-12 2.67D-08 3.74D-08147166.6 1.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1730 -760.3887053303 -3.18D-12 2.67D-08 3.74D-08147250.1 1.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1731 -760.3887053303 1.48D-12 2.68D-08 3.74D-08147333.1 1.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1732 -760.3887053303 0.00D+00 2.69D-08 3.74D-08147419.3 1.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1733 -760.3887053303 -1.25D-12 2.69D-08 3.74D-08147509.6 1.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1734 -760.3887053303 3.41D-12 2.70D-08 3.74D-08147594.8 1.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1735 -760.3887053303 -1.13D-11 2.70D-08 3.74D-08147674.7 1.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1736 -760.3887053303 7.39D-12 2.71D-08 3.74D-08147760.6 1.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1737 -760.3887053303 -1.36D-12 2.72D-08 3.74D-08147848.5 1.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1738 -760.3887053303 -5.12D-12 2.72D-08 3.74D-08147928.2 1.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1739 -760.3887053303 -5.68D-13 2.73D-08 3.74D-08148010.0 1.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1740 -760.3887053303 -3.41D-13 2.74D-08 3.74D-08148096.2 1.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1741 -760.3887053303 9.09D-13 2.74D-08 3.74D-08148184.2 1.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1742 -760.3887053303 -2.05D-12 2.75D-08 3.74D-08148267.5 1.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1743 -760.3887053303 2.05D-12 2.76D-08 3.74D-08148355.0 1.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1744 -760.3887053303 -6.48D-12 2.76D-08 3.74D-08148431.8 1.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1745 -760.3887053303 4.32D-12 2.77D-08 3.74D-08148514.9 1.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1746 -760.3887053303 -2.84D-12 2.78D-08 3.74D-08148598.0 1.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1747 -760.3887053303 4.55D-13 2.78D-08 3.74D-08148681.2 1.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1748 -760.3887053303 -7.16D-12 2.79D-08 3.74D-08148768.4 1.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1749 -760.3887053303 4.32D-12 2.80D-08 3.74D-08148853.4 1.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1750 -760.3887053303 7.16D-12 2.80D-08 3.74D-08148940.9 1.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1751 -760.3887053303 -4.55D-12 2.81D-08 3.74D-08149028.1 1.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1752 -760.3887053303 3.41D-13 2.81D-08 3.74D-08149114.2 1.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1753 -760.3887053303 -8.19D-12 2.82D-08 3.74D-08149202.1 1.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1754 -760.3887053303 7.84D-12 2.83D-08 3.74D-08149285.2 1.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1755 -760.3887053303 -7.50D-12 2.84D-08 3.74D-08149373.8 1.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1756 -760.3887053303 7.96D-13 2.84D-08 3.74D-08149458.8 1.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1757 -760.3887053303 -1.59D-12 2.85D-08 3.74D-08149545.2 1.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1758 -760.3887053303 0.00D+00 2.86D-08 3.74D-08149627.8 1.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1759 -760.3887053303 1.36D-12 2.86D-08 3.74D-08149705.5 1.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1760 -760.3887053303 -1.48D-12 2.87D-08 3.74D-08149792.8 1.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1761 -760.3887053303 5.68D-13 2.88D-08 3.74D-08149870.2 1.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1762 -760.3887053303 -2.39D-12 2.88D-08 3.74D-08149954.7 1.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1763 -760.3887053303 -5.34D-12 2.89D-08 3.74D-08150032.1 1.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1764 -760.3887053303 6.14D-12 2.90D-08 3.74D-08150109.4 1.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1765 -760.3887053303 -1.48D-12 2.90D-08 3.74D-08150186.6 1.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1766 -760.3887053303 -2.27D-12 2.91D-08 3.74D-08150273.8 1.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1767 -760.3887053303 -2.50D-12 2.92D-08 3.74D-08150352.3 1.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1768 -760.3887053303 -1.71D-12 2.92D-08 3.74D-08150433.2 1.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1769 -760.3887053303 4.89D-12 2.93D-08 3.74D-08150516.3 1.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1770 -760.3887053303 5.91D-12 2.94D-08 3.74D-08150599.4 1.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1771 -760.3887053303 -7.62D-12 2.95D-08 3.74D-08150688.3 1.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1772 -760.3887053303 -1.82D-12 2.95D-08 3.74D-08150769.0 1.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1773 -760.3887053303 -5.68D-13 2.96D-08 3.74D-08150851.0 1.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1774 -760.3887053303 -6.82D-13 2.97D-08 3.74D-08150930.8 1.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1775 -760.3887053303 1.36D-12 2.97D-08 3.74D-08151019.7 1.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1776 -760.3887053303 -9.55D-12 2.98D-08 3.74D-08151111.2 1.26D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1777 -760.3887053303 1.36D-12 2.99D-08 3.74D-08151193.4 1.26D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1778 -760.3887053303 -4.09D-12 3.00D-08 3.74D-08151273.7 1.26D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1779 -760.3887053303 7.16D-12 3.00D-08 3.74D-08151355.9 1.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1780 -760.3887053303 -1.14D-12 3.01D-08 3.74D-08151441.1 1.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1781 -760.3887053303 -6.93D-12 3.02D-08 3.74D-08151521.6 1.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1782 -760.3887053303 1.71D-12 3.03D-08 3.74D-08151607.4 1.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1783 -760.3887053304 -4.32D-12 3.03D-08 3.74D-08151696.1 1.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1784 -760.3887053303 9.89D-12 3.04D-08 3.74D-08151785.3 1.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1785 -760.3887053304 -1.10D-11 3.05D-08 3.74D-08151867.6 1.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1786 -760.3887053303 6.82D-12 3.06D-08 3.74D-08151948.9 1.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1787 -760.3887053303 4.55D-13 3.06D-08 3.74D-08152033.0 1.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1788 -760.3887053303 -3.87D-12 3.07D-08 3.74D-08152121.7 1.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1789 -760.3887053304 -5.68D-12 3.08D-08 3.74D-08152210.3 1.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1790 -760.3887053304 3.30D-12 3.09D-08 3.74D-08152292.4 1.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1791 -760.3887053303 4.55D-13 3.09D-08 3.74D-08152372.7 1.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1792 -760.3887053304 -9.55D-12 3.10D-08 3.74D-08152461.7 1.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1793 -760.3887053304 7.96D-12 3.11D-08 3.74D-08152550.2 1.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1794 -760.3887053304 -9.09D-12 3.12D-08 3.74D-08152632.3 1.31D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1795 -760.3887053304 7.16D-12 3.12D-08 3.74D-08152713.9 1.31D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1796 -760.3887053304 -1.13D-11 3.13D-08 3.74D-08152796.0 1.31D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1797 -760.3887053304 8.87D-12 3.14D-08 3.74D-08152882.2 1.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1798 -760.3887053304 -4.09D-12 3.15D-08 3.74D-08152970.7 1.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1799 -760.3887053304 2.05D-12 3.16D-08 3.74D-08153052.8 1.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1800 -760.3887053304 4.55D-13 3.16D-08 3.74D-08153128.6 1.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1801 -760.3887053304 6.37D-12 3.17D-08 3.74D-08153216.2 1.33D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1802 -760.3887053304 -1.18D-11 3.18D-08 3.74D-08153304.3 1.33D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1803 -760.3887053304 2.27D-12 3.19D-08 3.74D-08153389.3 1.33D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1804 -760.3887053304 -2.16D-12 3.20D-08 3.74D-08153476.5 1.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1805 -760.3887053304 3.41D-13 3.20D-08 3.74D-08153564.3 1.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1806 -760.3887053304 -8.41D-12 3.21D-08 3.74D-08153653.6 1.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1807 -760.3887053304 6.59D-12 3.22D-08 3.74D-08153749.8 1.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1808 -760.3887053304 -5.57D-12 3.23D-08 3.74D-08153842.8 1.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1809 -760.3887053304 3.18D-12 3.24D-08 3.74D-08153928.7 1.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1810 -760.3887053304 1.59D-12 3.24D-08 3.74D-08154010.6 1.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1811 -760.3887053304 -9.09D-13 3.25D-08 3.74D-08154094.6 1.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1812 -760.3887053304 -1.71D-12 3.26D-08 3.74D-08154174.9 1.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1813 -760.3887053304 -5.80D-12 3.27D-08 3.74D-08154258.9 1.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1814 -760.3887053304 5.46D-12 3.28D-08 3.74D-08154344.2 1.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1815 -760.3887053304 -3.41D-12 3.28D-08 3.74D-08154431.6 1.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1816 -760.3887053304 -6.82D-12 3.29D-08 3.74D-08154515.7 1.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1817 -760.3887053304 -1.36D-12 3.30D-08 3.74D-08154602.1 1.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1818 -760.3887053304 8.07D-12 3.31D-08 3.74D-08154689.9 1.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1819 -760.3887053304 -9.21D-12 3.32D-08 3.74D-08154778.7 1.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1820 -760.3887053304 -1.14D-12 3.33D-08 3.74D-08154859.3 1.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1821 -760.3887053304 3.41D-13 3.34D-08 3.74D-08154944.6 1.39D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1822 -760.3887053304 -2.16D-12 3.34D-08 3.74D-08155028.3 1.39D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1823 -760.3887053304 2.84D-12 3.35D-08 3.74D-08155118.9 1.39D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1824 -760.3887053304 -1.48D-12 3.36D-08 3.74D-08155207.4 1.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1825 -760.3887053304 -2.96D-12 3.37D-08 3.74D-08155293.8 1.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1826 -760.3887053304 2.96D-12 3.38D-08 3.74D-08155378.4 1.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1827 -760.3887053304 6.03D-12 3.39D-08 3.74D-08155465.8 1.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1828 -760.3887053304 -1.46D-11 3.40D-08 3.74D-08155548.5 1.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1829 -760.3887053304 -1.36D-12 3.40D-08 3.74D-08155633.3 1.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1830 -760.3887053304 8.07D-12 3.41D-08 3.74D-08155720.8 1.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1831 -760.3887053304 3.41D-12 3.42D-08 3.74D-08155810.0 1.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1832 -760.3887053304 -9.32D-12 3.43D-08 3.74D-08155900.8 1.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1833 -760.3887053304 -6.48D-12 3.44D-08 3.74D-08155986.3 1.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1834 -760.3887053304 2.73D-12 3.45D-08 3.74D-08156072.0 1.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1835 -760.3887053304 -2.73D-12 3.46D-08 3.74D-08156152.8 1.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1836 -760.3887053304 5.34D-12 3.47D-08 3.74D-08156245.5 1.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1837 -760.3887053304 -4.77D-12 3.48D-08 3.74D-08156333.3 1.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1838 -760.3887053304 3.41D-13 3.48D-08 3.74D-08156418.3 1.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1839 -760.3887053304 -1.93D-12 3.49D-08 3.74D-08156508.6 1.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1840 -760.3887053304 -2.96D-12 3.50D-08 3.74D-08156590.0 1.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1841 -760.3887053304 -4.55D-12 3.51D-08 3.74D-08156680.7 1.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1842 -760.3887053304 1.02D-12 3.52D-08 3.74D-08156768.9 1.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1843 -760.3887053304 3.52D-12 3.53D-08 3.74D-08156852.5 1.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1844 -760.3887053304 -5.57D-12 3.54D-08 3.74D-08156936.1 1.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1845 -760.3887053304 0.00D+00 3.55D-08 3.74D-08157017.9 1.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1846 -760.3887053304 -6.14D-12 3.56D-08 3.74D-08157099.8 1.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1847 -760.3887053304 -2.61D-12 3.57D-08 3.74D-08157186.5 1.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1848 -760.3887053304 5.46D-12 3.58D-08 3.74D-08157278.1 1.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1849 -760.3887053304 8.19D-12 3.59D-08 3.74D-08157359.9 1.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1850 -760.3887053304 -1.06D-11 3.60D-08 3.74D-08157448.7 1.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1851 -760.3887053304 -1.48D-12 3.61D-08 3.74D-08157538.0 1.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1852 -760.3887053304 4.55D-13 3.62D-08 3.74D-08157617.1 1.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1853 -760.3887053304 3.07D-12 3.63D-08 3.74D-08157696.4 1.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1854 -760.3887053304 -7.73D-12 3.63D-08 3.74D-08157778.9 1.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1855 -760.3887053304 -3.41D-13 3.64D-08 3.74D-08157862.6 1.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1856 -760.3887053304 -3.41D-12 3.65D-08 3.74D-08157942.5 1.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1857 -760.3887053304 2.27D-12 3.66D-08 3.74D-08158035.1 1.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1858 -760.3887053304 -7.96D-13 3.67D-08 3.74D-08158121.5 1.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1859 -760.3887053304 7.16D-12 3.68D-08 3.74D-08158204.6 1.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1860 -760.3887053304 -1.18D-11 3.69D-08 3.74D-08158288.2 1.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1861 -760.3887053304 4.66D-12 3.70D-08 3.74D-08158377.2 1.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1862 -760.3887053304 -3.18D-12 3.71D-08 3.74D-08158458.2 1.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1863 -760.3887053304 -2.27D-12 3.72D-08 3.74D-08158539.1 1.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1864 -760.3887053304 -6.25D-12 3.73D-08 3.74D-08158620.0 1.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1865 -760.3887053304 4.55D-13 3.74D-08 3.74D-08158711.8 1.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1866 -760.3887053304 3.64D-12 3.75D-08 3.74D-08158800.1 1.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1867 -760.3887053304 -5.80D-12 3.76D-08 3.74D-08158884.7 1.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1868 -760.3887053304 -5.12D-12 3.77D-08 3.74D-08158970.5 1.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1869 -760.3887053304 3.30D-12 3.78D-08 3.74D-08159048.7 1.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1870 -760.3887053304 1.14D-13 3.79D-08 3.74D-08159129.3 1.55D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1871 -760.3887053304 2.27D-12 3.80D-08 3.74D-08159215.8 1.55D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1872 -760.3887053304 -1.16D-11 3.82D-08 3.74D-08159299.4 1.55D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1873 -760.3887053304 3.75D-12 3.83D-08 3.74D-08159380.5 1.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1874 -760.3887053304 -5.46D-12 3.84D-08 3.74D-08159462.8 1.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1875 -760.3887053304 7.84D-12 3.85D-08 3.74D-08159548.0 1.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1876 -760.3887053304 -1.00D-11 3.86D-08 3.74D-08159638.6 1.57D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1877 -760.3887053304 4.55D-13 3.87D-08 3.74D-08159727.7 1.57D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1878 -760.3887053304 4.55D-13 3.88D-08 3.74D-08159809.7 1.57D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1879 -760.3887053304 3.52D-12 3.89D-08 3.74D-08159890.7 1.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1880 -760.3887053304 -3.87D-12 3.90D-08 3.74D-08159971.8 1.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1881 -760.3887053304 2.27D-13 3.91D-08 3.74D-08160054.7 1.59D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1882 -760.3887053304 3.64D-12 3.92D-08 3.74D-08160141.5 1.59D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1883 -760.3887053305 -7.39D-12 3.93D-08 3.74D-08160223.1 1.59D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1884 -760.3887053305 -1.48D-12 3.94D-08 3.74D-08160306.9 1.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1885 -760.3887053305 -9.66D-12 3.95D-08 3.74D-08160394.4 1.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1886 -760.3887053305 2.27D-12 3.96D-08 3.74D-08160479.0 1.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1887 -760.3887053305 -1.02D-12 3.98D-08 3.74D-08160565.9 1.61D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1888 -760.3887053305 2.50D-12 3.99D-08 3.74D-08160653.0 1.61D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1889 -760.3887053305 -7.16D-12 4.00D-08 3.74D-08160729.7 1.61D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1890 -760.3887053305 7.50D-12 4.01D-08 3.74D-08160814.6 1.62D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1891 -760.3887053305 -9.32D-12 4.02D-08 3.74D-08160901.1 1.62D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1892 -760.3887053305 -1.14D-12 4.03D-08 3.74D-08160988.3 1.63D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1893 -760.3887053305 6.82D-12 4.04D-08 3.74D-08161073.3 1.63D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1894 -760.3887053305 -1.16D-11 4.05D-08 3.74D-08161156.5 1.63D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1895 -760.3887053305 -9.09D-13 4.07D-08 3.74D-08161241.4 1.64D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1896 -760.3887053305 9.09D-12 4.08D-08 3.74D-08161322.5 1.64D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1897 -760.3887053305 -1.26D-11 4.09D-08 3.74D-08161411.8 1.64D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1898 -760.3887053305 6.14D-12 4.10D-08 3.74D-08161489.3 1.65D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1899 -760.3887053305 -6.37D-12 4.11D-08 3.74D-08161569.9 1.65D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1900 -760.3887053305 3.07D-12 4.12D-08 3.74D-08161659.9 1.66D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1901 -760.3887053305 -6.59D-12 4.14D-08 3.74D-08161743.0 1.66D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1902 -760.3887053305 -1.02D-12 4.15D-08 3.74D-08161824.2 1.66D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1903 -760.3887053305 1.48D-12 4.16D-08 3.74D-08161911.5 1.67D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1904 -760.3887053305 -1.71D-12 4.17D-08 3.74D-08161994.1 1.67D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1905 -760.3887053305 -4.77D-12 4.18D-08 3.74D-08162079.5 1.67D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1906 -760.3887053305 1.82D-12 4.19D-08 3.74D-08162163.9 1.68D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1907 -760.3887053305 1.14D-13 4.21D-08 3.74D-08162246.0 1.68D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1908 -760.3887053305 -7.84D-12 4.22D-08 3.74D-08162331.6 1.69D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1909 -760.3887053305 2.27D-12 4.23D-08 3.74D-08162415.8 1.69D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1910 -760.3887053305 -1.21D-11 4.24D-08 3.74D-08162494.7 1.69D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1911 -760.3887053305 9.66D-12 4.26D-08 3.74D-08162579.1 1.70D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1912 -760.3887053305 -4.09D-12 4.27D-08 3.74D-08162661.6 1.70D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1913 -760.3887053305 1.02D-12 4.28D-08 3.74D-08162745.6 1.71D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1914 -760.3887053305 -1.14D-11 4.29D-08 3.74D-08162832.5 1.71D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1915 -760.3887053305 1.02D-12 4.30D-08 3.74D-08162918.4 1.71D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1916 -760.3887053305 -4.55D-13 4.32D-08 3.74D-08162999.6 1.72D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1917 -760.3887053305 -3.41D-13 4.33D-08 3.74D-08163084.9 1.72D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1918 -760.3887053305 -1.02D-12 4.34D-08 3.74D-08163167.8 1.73D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1919 -760.3887053305 3.18D-12 4.36D-08 3.74D-08163256.1 1.73D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1920 -760.3887053305 -7.05D-12 4.37D-08 3.74D-08163343.9 1.73D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1921 -760.3887053305 -4.66D-12 4.38D-08 3.74D-08163428.9 1.74D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1922 -760.3887053305 -5.46D-12 4.39D-08 3.74D-08163509.7 1.74D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1923 -760.3887053305 2.50D-12 4.41D-08 3.74D-08163593.6 1.75D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1924 -760.3887053305 1.48D-12 4.42D-08 3.74D-08163679.7 1.75D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1925 -760.3887053305 -3.98D-12 4.43D-08 3.74D-08163764.9 1.75D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1926 -760.3887053305 -4.43D-12 4.45D-08 3.74D-08163848.5 1.76D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1927 -760.3887053305 3.41D-12 4.46D-08 3.74D-08163927.8 1.76D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1928 -760.3887053305 4.09D-12 4.47D-08 3.74D-08164011.7 1.77D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1929 -760.3887053305 -9.66D-12 4.49D-08 3.74D-08164094.6 1.77D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1930 -760.3887053305 1.02D-12 4.50D-08 3.74D-08164181.0 1.78D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1931 -760.3887053305 -3.75D-12 4.51D-08 3.74D-08164269.5 1.78D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1932 -760.3887053305 4.09D-12 4.53D-08 3.74D-08164353.0 1.78D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1933 -760.3887053305 -1.05D-11 4.54D-08 3.74D-08164437.3 1.79D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1934 -760.3887053305 -2.50D-12 4.55D-08 3.74D-08164518.1 1.79D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1935 -760.3887053305 -1.14D-13 4.57D-08 3.74D-08164598.5 1.80D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1936 -760.3887053305 -1.36D-12 4.58D-08 3.74D-08164676.6 1.80D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1937 -760.3887053305 0.00D+00 4.59D-08 3.74D-08164758.9 1.81D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1938 -760.3887053305 -3.41D-12 4.61D-08 3.74D-08164844.4 1.81D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1939 -760.3887053306 -4.43D-12 4.62D-08 3.74D-08164928.2 1.81D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1940 -760.3887053305 2.27D-12 4.63D-08 3.74D-08165009.0 1.82D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1941 -760.3887053306 -2.27D-12 4.65D-08 3.74D-08165095.2 1.82D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1942 -760.3887053306 -4.09D-12 4.66D-08 3.74D-08165180.6 1.83D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1943 -760.3887053306 -1.25D-12 4.68D-08 3.74D-08165264.5 1.83D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1944 -760.3887053306 -5.12D-12 4.69D-08 3.74D-08165350.6 1.84D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1945 -760.3887053306 7.96D-13 4.71D-08 3.74D-08165429.1 1.84D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1946 -760.3887053306 -7.28D-12 4.72D-08 3.74D-08165514.4 1.84D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1947 -760.3887053306 4.89D-12 4.73D-08 3.74D-08165599.8 1.85D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1948 -760.3887053306 -4.21D-12 4.75D-08 3.74D-08165688.9 1.85D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1949 -760.3887053306 -3.87D-12 4.76D-08 3.74D-08165774.1 1.86D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1950 -760.3887053306 -3.87D-12 4.78D-08 3.74D-08165854.9 1.86D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1951 -760.3887053306 3.41D-13 4.79D-08 3.74D-08165933.8 1.87D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1952 -760.3887053306 -2.39D-12 4.81D-08 3.74D-08166018.6 1.87D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1953 -760.3887053306 1.48D-12 4.82D-08 3.74D-08166102.4 1.88D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1954 -760.3887053306 -5.68D-12 4.84D-08 3.74D-08166184.6 1.88D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1955 -760.3887053306 -5.68D-13 4.85D-08 3.74D-08166268.7 1.88D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1956 -760.3887053306 -1.36D-12 4.87D-08 3.74D-08166354.6 1.89D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1957 -760.3887053306 4.89D-12 4.88D-08 3.74D-08166445.9 1.89D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1958 -760.3887053306 -5.23D-12 4.90D-08 3.74D-08166538.8 1.90D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1959 -760.3887053306 -4.43D-12 4.91D-08 3.74D-08166623.7 1.90D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1960 -760.3887053306 -7.96D-13 4.93D-08 3.74D-08166710.0 1.91D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1961 -760.3887053306 -1.16D-11 4.94D-08 3.74D-08166794.7 1.91D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1962 -760.3887053306 7.96D-13 4.96D-08 3.74D-08166881.4 1.92D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1963 -760.3887053306 3.30D-12 4.97D-08 3.74D-08166971.7 1.92D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1964 -760.3887053306 -6.71D-12 4.99D-08 3.74D-08167059.8 1.93D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1965 -760.3887053306 -1.14D-12 5.01D-08 3.74D-08167147.9 1.93D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1966 -760.3887053306 4.09D-12 5.02D-08 3.74D-08167231.8 1.94D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1967 -760.3887053306 -8.87D-12 5.04D-08 3.74D-08167316.9 1.94D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1968 -760.3887053306 2.39D-12 5.05D-08 3.74D-08167403.3 1.94D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1969 -760.3887053306 -1.02D-11 5.07D-08 3.74D-08167487.3 1.95D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1970 -760.3887053306 8.41D-12 5.08D-08 3.74D-08167573.6 1.95D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1971 -760.3887053306 -1.24D-11 5.10D-08 3.74D-08167659.9 1.96D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1972 -760.3887053306 6.25D-12 5.12D-08 3.74D-08167743.3 1.96D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1973 -760.3887053306 -4.21D-12 5.13D-08 3.74D-08167829.7 1.97D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1974 -760.3887053306 -3.87D-12 5.15D-08 3.74D-08167915.9 1.97D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1975 -760.3887053306 1.36D-12 5.17D-08 3.74D-08168001.0 1.98D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1976 -760.3887053306 -7.05D-12 5.18D-08 3.74D-08168087.7 1.98D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1977 -760.3887053306 -2.27D-12 5.20D-08 3.74D-08168176.0 1.99D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1978 -760.3887053306 6.14D-12 5.22D-08 3.74D-08168259.5 1.99D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1979 -760.3887053306 -6.71D-12 5.23D-08 3.74D-08168347.1 2.00D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1980 -760.3887053306 -4.66D-12 5.25D-08 3.74D-08168432.8 2.00D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1981 -760.3887053306 -2.27D-12 5.27D-08 3.74D-08168515.6 2.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1982 -760.3887053306 -1.07D-11 5.28D-08 3.74D-08168604.1 2.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1983 -760.3887053307 -3.41D-12 5.30D-08 3.74D-08168692.5 2.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1984 -760.3887053306 2.96D-12 5.32D-08 3.74D-08168775.6 2.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1985 -760.3887053307 -2.73D-12 5.33D-08 3.74D-08168861.7 2.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1986 -760.3887053307 -3.30D-12 5.35D-08 3.74D-08168946.7 2.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1987 -760.3887053307 -2.27D-13 5.37D-08 3.74D-08169027.6 2.04D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1988 -760.3887053307 2.84D-12 5.39D-08 3.74D-08169111.1 2.04D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1989 -760.3887053307 -9.78D-12 5.40D-08 3.74D-08169199.6 2.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1990 -760.3887053307 -7.96D-13 5.42D-08 3.74D-08169280.8 2.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1991 -760.3887053307 -2.96D-12 5.44D-08 3.74D-08169363.1 2.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1992 -760.3887053307 -7.28D-12 5.46D-08 3.74D-08169447.5 2.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1993 -760.3887053307 2.39D-12 5.48D-08 3.74D-08169532.3 2.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1994 -760.3887053307 -6.03D-12 5.49D-08 3.74D-08169618.8 2.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1995 -760.3887053307 -4.55D-12 5.51D-08 3.74D-08169707.2 2.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1996 -760.3887053307 1.48D-12 5.53D-08 3.74D-08169792.8 2.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1997 -760.3887053307 -1.82D-12 5.55D-08 3.74D-08169882.1 2.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1998 -760.3887053307 9.09D-13 5.57D-08 3.74D-08169966.9 2.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 1999 -760.3887053307 -9.78D-12 5.58D-08 3.74D-08170051.4 2.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2000 -760.3887053307 -4.77D-12 5.60D-08 3.74D-08170138.3 2.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2001 -760.3887053307 -5.57D-12 5.62D-08 3.74D-08170220.9 2.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2002 -760.3887053307 -4.09D-12 5.64D-08 3.74D-08170305.0 2.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2003 -760.3887053307 6.93D-12 5.66D-08 3.74D-08170388.1 2.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2004 -760.3887053307 -5.00D-12 5.68D-08 3.74D-08170472.6 2.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2005 -760.3887053307 -1.93D-12 5.70D-08 3.74D-08170557.0 2.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2006 -760.3887053307 -7.73D-12 5.72D-08 3.74D-08170640.5 2.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2007 -760.3887053307 9.09D-13 5.74D-08 3.74D-08170725.0 2.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2008 -760.3887053307 -9.09D-13 5.76D-08 3.74D-08170804.8 2.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2009 -760.3887053307 -2.50D-12 5.77D-08 3.74D-08170885.9 2.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2010 -760.3887053307 -9.78D-12 5.79D-08 3.74D-08170968.5 2.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2011 -760.3887053307 3.75D-12 5.81D-08 3.74D-08171051.2 2.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2012 -760.3887053307 -3.98D-12 5.83D-08 3.74D-08171132.3 2.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2013 -760.3887053307 -5.57D-12 5.85D-08 3.74D-08171217.3 2.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2014 -760.3887053307 -3.18D-12 5.87D-08 3.74D-08171303.3 2.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2015 -760.3887053307 -1.14D-12 5.89D-08 3.74D-08171390.8 2.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2016 -760.3887053307 -3.52D-12 5.91D-08 3.74D-08171474.0 2.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2017 -760.3887053307 -9.89D-12 5.93D-08 3.74D-08171556.8 2.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2018 -760.3887053307 2.50D-12 5.95D-08 3.74D-08171637.9 2.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2019 -760.3887053307 1.71D-12 5.97D-08 3.74D-08171722.4 2.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2020 -760.3887053308 -1.57D-11 5.99D-08 3.74D-08171806.6 2.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2021 -760.3887053308 5.00D-12 6.02D-08 3.74D-08171889.1 2.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2022 -760.3887053308 -1.14D-13 6.04D-08 3.74D-08171970.1 2.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2023 -760.3887053308 -6.93D-12 6.06D-08 3.74D-08172058.0 2.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2024 -760.3887053308 -1.01D-11 6.08D-08 3.74D-08172143.6 2.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2025 -760.3887053308 6.82D-13 6.10D-08 3.74D-08172225.3 2.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2026 -760.3887053308 1.14D-13 6.12D-08 3.74D-08172308.3 2.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2027 -760.3887053308 -1.31D-11 6.14D-08 3.74D-08172386.2 2.26D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2028 -760.3887053308 1.03D-11 6.16D-08 3.74D-08172471.1 2.26D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2029 -760.3887053308 -9.55D-12 6.18D-08 3.74D-08172553.0 2.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2030 -760.3887053308 1.82D-12 6.21D-08 3.74D-08172638.9 2.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2031 -760.3887053308 -7.28D-12 6.23D-08 3.74D-08172724.5 2.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2032 -760.3887053308 -6.59D-12 6.25D-08 3.74D-08172809.3 2.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2033 -760.3887053308 -3.07D-12 6.27D-08 3.74D-08172893.2 2.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2034 -760.3887053308 -8.64D-12 6.29D-08 3.74D-08172979.4 2.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2035 -760.3887053308 5.46D-12 6.32D-08 3.74D-08173064.9 2.31D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2036 -760.3887053308 -2.27D-12 6.34D-08 3.74D-08173144.4 2.31D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2037 -760.3887053308 -8.30D-12 6.36D-08 3.74D-08173226.9 2.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2038 -760.3887053308 -1.08D-11 6.38D-08 3.74D-08173314.5 2.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2039 -760.3887053308 -5.12D-12 6.41D-08 3.74D-08173403.2 2.33D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2040 -760.3887053308 -3.52D-12 6.43D-08 3.74D-08173491.6 2.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2041 -760.3887053308 1.02D-12 6.45D-08 3.74D-08173581.6 2.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2042 -760.3887053308 1.25D-12 6.47D-08 3.74D-08173664.5 2.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2043 -760.3887053308 -7.84D-12 6.50D-08 3.74D-08173748.1 2.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2044 -760.3887053308 -1.25D-12 6.52D-08 3.74D-08173838.0 2.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2045 -760.3887053308 -5.23D-12 6.54D-08 3.74D-08173927.9 2.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2046 -760.3887053309 -6.71D-12 6.57D-08 3.74D-08174012.3 2.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2047 -760.3887053309 -7.05D-12 6.59D-08 3.74D-08174096.1 2.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2048 -760.3887053309 -3.87D-12 6.61D-08 3.74D-08174176.7 2.39D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2049 -760.3887053309 3.18D-12 6.64D-08 3.74D-08174259.6 2.39D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2050 -760.3887053309 -8.98D-12 6.66D-08 3.74D-08174341.2 2.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2051 -760.3887053309 -2.05D-12 6.69D-08 3.74D-08174423.9 2.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2052 -760.3887053309 -5.80D-12 6.71D-08 3.74D-08174505.5 2.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2053 -760.3887053309 -4.43D-12 6.73D-08 3.74D-08174590.9 2.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2054 -760.3887053309 7.96D-13 6.76D-08 3.74D-08174677.0 2.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2055 -760.3887053309 -9.21D-12 6.78D-08 3.74D-08174762.5 2.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2056 -760.3887053309 1.93D-12 6.81D-08 3.74D-08174849.5 2.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2057 -760.3887053309 -7.39D-12 6.83D-08 3.74D-08174928.3 2.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2058 -760.3887053309 -4.09D-12 6.86D-08 3.74D-08175015.2 2.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2059 -760.3887053309 -4.09D-12 6.88D-08 3.74D-08175101.5 2.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2060 -760.3887053309 -2.27D-12 6.91D-08 3.74D-08175184.2 2.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2061 -760.3887053309 -1.18D-11 6.93D-08 3.74D-08175279.9 2.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2062 -760.3887053309 -3.30D-12 6.96D-08 3.74D-08175370.1 2.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2063 -760.3887053309 -6.37D-12 6.98D-08 3.74D-08175466.4 2.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2064 -760.3887053309 9.09D-13 7.01D-08 3.74D-08175556.4 2.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2065 -760.3887053309 -2.73D-12 7.04D-08 3.74D-08175644.9 2.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2066 -760.3887053309 -9.21D-12 7.06D-08 3.74D-08175737.4 2.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2067 -760.3887053309 -6.14D-12 7.09D-08 3.74D-08175818.9 2.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2068 -760.3887053309 -3.18D-12 7.11D-08 3.74D-08175909.3 2.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2069 -760.3887053309 1.14D-13 7.14D-08 3.74D-08175997.8 2.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2070 -760.3887053310 -1.17D-11 7.17D-08 3.74D-08176084.4 2.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2071 -760.3887053310 -3.30D-12 7.19D-08 3.74D-08176168.1 2.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2072 -760.3887053310 3.18D-12 7.22D-08 3.74D-08176264.3 2.55D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2073 -760.3887053310 -4.66D-12 7.25D-08 3.74D-08176350.1 2.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2074 -760.3887053310 -1.31D-11 7.27D-08 3.74D-08176436.2 2.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2075 -760.3887053310 3.75D-12 7.30D-08 3.74D-08176525.0 2.57D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2076 -760.3887053310 -7.84D-12 7.33D-08 3.74D-08176610.8 2.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2077 -760.3887053310 -1.30D-11 7.36D-08 3.74D-08176703.2 2.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2078 -760.3887053310 6.82D-13 7.38D-08 3.74D-08176785.2 2.59D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2079 -760.3887053310 -1.82D-11 7.41D-08 3.74D-08176866.3 2.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2080 -760.3887053310 1.71D-12 7.44D-08 3.74D-08176952.0 2.61D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2081 -760.3887053310 -1.16D-11 7.47D-08 3.74D-08177040.4 2.61D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2082 -760.3887053310 6.03D-12 7.50D-08 3.74D-08177134.1 2.62D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2083 -760.3887053310 -3.75D-12 7.53D-08 3.74D-08177222.6 2.63D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2084 -760.3887053310 -4.89D-12 7.55D-08 3.74D-08177303.7 2.64D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2085 -760.3887053310 -9.44D-12 7.58D-08 3.74D-08177394.0 2.64D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2086 -760.3887053310 -4.66D-12 7.61D-08 3.74D-08177476.8 2.65D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2087 -760.3887053310 -3.75D-12 7.64D-08 3.74D-08177568.8 2.66D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2088 -760.3887053310 -9.66D-12 7.67D-08 3.74D-08177656.7 2.67D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2089 -760.3887053311 -1.71D-12 7.70D-08 3.74D-08177748.5 2.67D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2090 -760.3887053311 -1.67D-11 7.73D-08 3.74D-08177836.4 2.68D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2091 -760.3887053311 -4.89D-12 7.76D-08 3.74D-08177927.6 2.69D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2092 -760.3887053311 7.96D-13 7.79D-08 3.74D-08178018.9 2.70D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2093 -760.3887053311 3.07D-12 7.82D-08 3.74D-08178106.1 2.70D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2094 -760.3887053311 -9.78D-12 7.85D-08 3.74D-08178193.9 2.71D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2095 -760.3887053311 -1.47D-11 7.88D-08 3.74D-08178282.8 2.72D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2096 -760.3887053311 -1.02D-12 7.91D-08 3.74D-08178367.3 2.73D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2097 -760.3887053311 -4.55D-13 7.94D-08 3.74D-08178454.9 2.73D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2098 -760.3887053311 -1.33D-11 7.97D-08 3.74D-08178542.6 2.74D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2099 -760.3887053311 -4.55D-12 8.00D-08 3.74D-08178624.0 2.75D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2100 -760.3887053311 -6.37D-12 8.03D-08 3.74D-08178707.8 2.76D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2101 -760.3887053311 -6.25D-12 8.07D-08 3.74D-08178790.5 2.77D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2102 -760.3887053311 -4.55D-12 8.10D-08 3.74D-08178875.5 2.77D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2103 -760.3887053311 -4.89D-12 8.13D-08 3.74D-08178956.1 2.78D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2104 -760.3887053311 -1.71D-12 8.16D-08 3.74D-08179034.7 2.79D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2105 -760.3887053311 -1.08D-11 8.19D-08 3.74D-08179113.6 2.80D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2106 -760.3887053312 -1.16D-11 8.22D-08 3.74D-08179197.3 2.81D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2107 -760.3887053312 -1.59D-12 8.26D-08 3.74D-08179281.4 2.82D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2108 -760.3887053312 -9.32D-12 8.29D-08 3.74D-08179365.3 2.82D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2109 -760.3887053312 -3.18D-12 8.32D-08 3.74D-08179453.0 2.83D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2110 -760.3887053312 -8.19D-12 8.35D-08 3.74D-08179535.5 2.84D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2111 -760.3887053312 -9.09D-12 8.39D-08 3.74D-08179621.9 2.85D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2112 -760.3887053312 -8.75D-12 8.42D-08 3.74D-08179706.9 2.86D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2113 -760.3887053312 -3.87D-12 8.45D-08 3.74D-08179790.7 2.87D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2114 -760.3887053312 -1.82D-12 8.49D-08 3.74D-08179870.5 2.87D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2115 -760.3887053312 -1.11D-11 8.52D-08 3.74D-08179952.0 2.88D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2116 -760.3887053312 -4.77D-12 8.56D-08 3.74D-08180034.0 2.89D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2117 -760.3887053312 -6.93D-12 8.59D-08 3.74D-08180120.6 2.90D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2118 -760.3887053312 -4.89D-12 8.62D-08 3.74D-08180209.4 2.91D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2119 -760.3887053312 -9.89D-12 8.66D-08 3.74D-08180288.9 2.92D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2120 -760.3887053312 1.25D-12 8.69D-08 3.74D-08180374.3 2.93D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2121 -760.3887053312 -8.41D-12 8.73D-08 3.74D-08180459.4 2.93D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2122 -760.3887053313 -6.71D-12 8.76D-08 3.74D-08180543.0 2.94D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2123 -760.3887053313 -1.39D-11 8.80D-08 3.74D-08180638.7 2.95D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2124 -760.3887053313 -6.14D-12 8.83D-08 3.74D-08180725.3 2.96D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2125 -760.3887053313 -1.03D-11 8.87D-08 3.74D-08180807.7 2.97D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2126 -760.3887053313 3.75D-12 8.91D-08 3.74D-08180890.6 2.98D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2127 -760.3887053313 -2.15D-11 8.94D-08 3.74D-08180971.8 2.99D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2128 -760.3887053313 -3.64D-12 8.98D-08 3.74D-08181057.2 3.00D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2129 -760.3887053313 1.14D-12 9.01D-08 3.74D-08181144.1 3.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2130 -760.3887053313 -2.19D-11 9.05D-08 3.74D-08181227.6 3.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2131 -760.3887053313 1.48D-12 9.09D-08 3.74D-08181310.1 3.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2132 -760.3887053313 -9.32D-12 9.13D-08 3.74D-08181399.2 3.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2133 -760.3887053313 -9.89D-12 9.16D-08 3.74D-08181488.4 3.04D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2134 -760.3887053313 -3.75D-12 9.20D-08 3.74D-08181574.7 3.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2135 -760.3887053314 -1.14D-11 9.24D-08 3.74D-08181663.3 3.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2136 -760.3887053314 -1.16D-11 9.28D-08 3.74D-08181747.4 3.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2137 -760.3887053314 -1.82D-12 9.31D-08 3.74D-08181829.7 3.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2138 -760.3887053314 -1.47D-11 9.35D-08 3.74D-08181916.3 3.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2139 -760.3887053314 -1.11D-11 9.39D-08 3.74D-08181998.2 3.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2140 -760.3887053314 -5.57D-12 9.43D-08 3.74D-08182081.2 3.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2141 -760.3887053314 -9.78D-12 9.47D-08 3.74D-08182165.4 3.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2142 -760.3887053314 -1.15D-11 9.51D-08 3.74D-08182257.3 3.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2143 -760.3887053314 -3.98D-12 9.55D-08 3.74D-08182343.8 3.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2144 -760.3887053314 -1.19D-11 9.59D-08 3.74D-08182424.6 3.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2145 -760.3887053314 1.02D-12 9.63D-08 3.74D-08182501.3 3.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2146 -760.3887053315 -1.03D-11 9.67D-08 3.74D-08182582.5 3.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2147 -760.3887053315 -5.23D-12 9.71D-08 3.74D-08182664.3 3.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2148 -760.3887053315 -1.48D-11 9.75D-08 3.74D-08182748.4 3.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2149 -760.3887053315 -1.15D-11 9.79D-08 3.74D-08182828.1 3.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2150 -760.3887053315 -8.64D-12 9.83D-08 3.74D-08182912.6 3.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2151 -760.3887053315 -8.30D-12 9.87D-08 3.74D-08182989.0 3.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2152 -760.3887053315 -1.42D-11 9.91D-08 3.74D-08183069.3 3.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2153 -760.3887053315 -7.50D-12 9.95D-08 3.74D-08183144.0 3.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2154 -760.3887053315 -5.57D-12 9.99D-08 3.74D-08183224.5 3.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2155 -760.3887053315 -1.16D-11 1.00D-07 3.74D-08183302.8 3.26D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2156 -760.3887053316 -1.40D-11 1.01D-07 3.74D-08183385.6 3.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2157 -760.3887053316 -4.43D-12 1.01D-07 3.74D-08183474.7 3.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2158 -760.3887053316 -1.10D-11 1.02D-07 3.74D-08183555.0 3.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2159 -760.3887053316 -1.09D-11 1.02D-07 3.74D-08183633.0 3.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2160 -760.3887053316 -9.09D-12 1.02D-07 3.74D-08183721.3 3.31D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2161 -760.3887053316 -1.75D-11 1.03D-07 3.74D-08183808.8 3.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2162 -760.3887053316 -4.89D-12 1.03D-07 3.74D-08183891.3 3.33D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2163 -760.3887053316 -4.89D-12 1.04D-07 3.74D-08183977.8 3.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2164 -760.3887053316 -1.44D-11 1.04D-07 3.74D-08184066.2 3.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2165 -760.3887053316 -4.89D-12 1.05D-07 3.74D-08184152.4 3.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2166 -760.3887053317 -1.41D-11 1.05D-07 3.74D-08184237.5 3.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2167 -760.3887053317 -1.39D-11 1.06D-07 3.74D-08184325.4 3.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2168 -760.3887053317 -7.39D-12 1.06D-07 3.74D-08184409.5 3.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2169 -760.3887053317 -6.25D-12 1.06D-07 3.74D-08184495.0 3.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2170 -760.3887053317 -1.16D-11 1.07D-07 3.74D-08184582.8 3.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2171 -760.3887053317 -1.64D-11 1.07D-07 3.74D-08184665.5 3.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2172 -760.3887053317 -1.23D-11 1.08D-07 3.74D-08184752.6 3.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2173 -760.3887053317 -1.25D-11 1.08D-07 3.74D-08184836.3 3.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2174 -760.3887053317 -7.16D-12 1.09D-07 3.74D-08184922.1 3.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2175 -760.3887053317 -1.14D-11 1.09D-07 3.74D-08185004.3 3.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2176 -760.3887053318 -3.07D-12 1.10D-07 3.74D-08185092.4 3.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2177 -760.3887053318 -2.51D-11 1.10D-07 3.74D-08185180.1 3.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2178 -760.3887053318 -8.75D-12 1.11D-07 3.74D-08185269.2 3.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2179 -760.3887053318 -5.46D-12 1.11D-07 3.74D-08185358.7 3.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2180 -760.3887053318 -8.64D-12 1.12D-07 3.74D-08185446.7 3.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2181 -760.3887053318 -2.26D-11 1.12D-07 3.74D-08185538.0 3.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2182 -760.3887053318 -1.07D-11 1.13D-07 3.74D-08185625.8 3.55D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2183 -760.3887053318 -1.43D-11 1.13D-07 3.74D-08185709.5 3.57D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2184 -760.3887053319 -1.15D-11 1.14D-07 3.74D-08185799.0 3.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2185 -760.3887053319 -1.21D-11 1.14D-07 3.74D-08185888.4 3.59D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2186 -760.3887053319 -1.39D-11 1.15D-07 3.74D-08185971.4 3.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2187 -760.3887053319 -1.17D-11 1.15D-07 3.74D-08186062.8 3.61D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2188 -760.3887053319 -1.93D-12 1.16D-07 3.74D-08186150.6 3.63D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2189 -760.3887053319 -2.11D-11 1.16D-07 3.74D-08186233.4 3.64D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2190 -760.3887053319 -1.32D-11 1.17D-07 3.74D-08186316.7 3.65D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2191 -760.3887053320 -1.78D-11 1.17D-07 3.74D-08186407.9 3.66D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2192 -760.3887053320 -1.11D-11 1.18D-07 3.74D-08186493.8 3.68D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2193 -760.3887053320 -9.55D-12 1.18D-07 3.74D-08186580.6 3.69D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2194 -760.3887053320 -1.84D-11 1.19D-07 3.74D-08186666.0 3.70D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2195 -760.3887053320 -1.19D-11 1.19D-07 3.74D-08186749.0 3.71D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2196 -760.3887053320 -8.19D-12 1.20D-07 3.74D-08186835.2 3.72D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2197 -760.3887053320 -2.19D-11 1.20D-07 3.74D-08186919.9 3.74D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2198 -760.3887053320 -5.12D-12 1.21D-07 3.74D-08187004.7 3.75D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2199 -760.3887053321 -1.74D-11 1.21D-07 3.74D-08187086.6 3.76D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2200 -760.3887053321 -1.52D-11 1.22D-07 3.74D-08187174.3 3.78D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2201 -760.3887053321 -9.44D-12 1.22D-07 3.74D-08187261.2 3.79D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2202 -760.3887053321 -1.88D-11 1.23D-07 3.74D-08187351.2 3.80D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2203 -760.3887053321 -1.63D-11 1.24D-07 3.74D-08187439.2 3.81D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2204 -760.3887053321 -1.92D-11 1.24D-07 3.74D-08187523.8 3.83D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2205 -760.3887053321 -9.78D-12 1.25D-07 3.74D-08187611.8 3.84D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2206 -760.3887053322 -1.83D-11 1.25D-07 3.74D-08187699.6 3.85D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2207 -760.3887053322 -6.48D-12 1.26D-07 3.74D-08187786.4 3.87D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2208 -760.3887053322 -2.24D-11 1.26D-07 3.74D-08187871.3 3.88D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2209 -760.3887053322 -1.48D-11 1.27D-07 3.74D-08187958.5 3.89D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2210 -760.3887053322 -1.23D-11 1.27D-07 3.74D-08188043.2 3.91D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2211 -760.3887053322 -1.65D-11 1.28D-07 3.74D-08188127.8 3.92D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2212 -760.3887053322 -1.47D-11 1.29D-07 3.74D-08188211.7 3.93D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2213 -760.3887053323 -2.25D-11 1.29D-07 3.74D-08188292.4 3.95D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2214 -760.3887053323 -3.30D-12 1.30D-07 3.74D-08188376.6 3.96D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2215 -760.3887053323 -2.23D-11 1.30D-07 3.74D-08188459.2 3.98D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2216 -760.3887053323 -2.02D-11 1.31D-07 3.74D-08188541.1 3.99D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2217 -760.3887053323 -1.07D-11 1.32D-07 3.74D-08188628.7 4.00D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2218 -760.3887053323 -2.11D-11 1.32D-07 3.74D-08188715.1 4.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2219 -760.3887053324 -1.83D-11 1.33D-07 3.74D-08188799.4 4.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2220 -760.3887053324 -1.94D-11 1.33D-07 3.74D-08188882.7 4.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2221 -760.3887053324 -1.03D-11 1.34D-07 3.74D-08188971.9 4.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2222 -760.3887053324 -2.10D-11 1.35D-07 3.74D-08189056.7 4.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2223 -760.3887053324 -1.34D-11 1.35D-07 3.74D-08189139.3 4.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2224 -760.3887053324 -1.64D-11 1.36D-07 3.74D-08189219.7 4.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2225 -760.3887053325 -2.51D-11 1.36D-07 3.74D-08189306.5 4.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2226 -760.3887053325 -1.90D-11 1.37D-07 3.74D-08189388.0 4.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2227 -760.3887053325 -1.64D-11 1.38D-07 3.74D-08189470.8 4.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2228 -760.3887053325 -1.06D-11 1.38D-07 3.74D-08189554.3 4.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2229 -760.3887053325 -2.68D-11 1.39D-07 3.74D-08189643.3 4.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2230 -760.3887053326 -2.47D-11 1.39D-07 3.74D-08189724.1 4.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2231 -760.3887053326 -1.43D-11 1.40D-07 3.74D-08189813.0 4.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2232 -760.3887053326 -1.76D-11 1.41D-07 3.74D-08189895.6 4.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2233 -760.3887053326 -2.46D-11 1.41D-07 3.74D-08189981.9 4.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2234 -760.3887053326 -1.50D-11 1.42D-07 3.74D-08190066.3 4.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2235 -760.3887053327 -2.43D-11 1.43D-07 3.74D-08190150.4 4.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2236 -760.3887053327 -1.01D-11 1.43D-07 3.74D-08190229.0 4.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2237 -760.3887053327 -2.81D-11 1.44D-07 3.74D-08190311.7 4.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2238 -760.3887053327 -2.17D-11 1.45D-07 3.74D-08190392.6 4.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2239 -760.3887053327 -5.80D-12 1.45D-07 3.74D-08190480.5 4.33D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2240 -760.3887053328 -3.22D-11 1.46D-07 3.74D-08190565.2 4.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2241 -760.3887053328 -2.05D-11 1.47D-07 3.74D-08190649.4 4.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2242 -760.3887053328 -7.73D-12 1.47D-07 3.74D-08190731.7 4.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2243 -760.3887053328 -3.06D-11 1.48D-07 3.74D-08190816.1 4.39D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2244 -760.3887053328 -2.57D-11 1.49D-07 3.74D-08190904.3 4.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2245 -760.3887053329 -2.08D-11 1.49D-07 3.74D-08190988.4 4.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2246 -760.3887053329 -2.21D-11 1.50D-07 3.74D-08191074.9 4.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2247 -760.3887053329 -1.35D-11 1.51D-07 3.74D-08191162.8 4.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2248 -760.3887053329 -2.57D-11 1.52D-07 3.74D-08191248.8 4.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2249 -760.3887053330 -2.14D-11 1.52D-07 3.74D-08191337.0 4.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2250 -760.3887053330 -2.00D-11 1.53D-07 3.74D-08191422.4 4.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2251 -760.3887053330 -2.35D-11 1.54D-07 3.74D-08191497.8 4.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2252 -760.3887053330 -2.83D-11 1.54D-07 3.74D-08191583.6 4.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2253 -760.3887053330 -2.34D-11 1.55D-07 3.74D-08191672.6 4.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2254 -760.3887053331 -1.96D-11 1.56D-07 3.74D-08191761.3 4.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2255 -760.3887053331 -2.99D-11 1.57D-07 3.74D-08191847.3 4.59D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2256 -760.3887053331 -1.02D-11 1.57D-07 3.74D-08191930.3 4.61D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2257 -760.3887053331 -3.54D-11 1.58D-07 3.74D-08192018.1 4.63D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2258 -760.3887053332 -2.03D-11 1.59D-07 3.74D-08192103.8 4.65D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2259 -760.3887053332 -2.90D-11 1.60D-07 3.74D-08192191.9 4.66D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2260 -760.3887053332 -2.24D-11 1.60D-07 3.74D-08192274.8 4.68D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2261 -760.3887053332 -2.76D-11 1.61D-07 3.74D-08192363.4 4.70D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2262 -760.3887053333 -2.52D-11 1.62D-07 3.74D-08192450.9 4.72D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2263 -760.3887053333 -2.50D-11 1.63D-07 3.74D-08192534.6 4.73D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2264 -760.3887053333 -2.72D-11 1.63D-07 3.74D-08192616.4 4.75D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2265 -760.3887053333 -1.49D-11 1.64D-07 3.74D-08192699.2 4.77D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2266 -760.3887053334 -3.62D-11 1.65D-07 3.74D-08192779.8 4.79D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2267 -760.3887053334 -2.31D-11 1.66D-07 3.74D-08192864.6 4.81D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2268 -760.3887053334 -2.84D-11 1.66D-07 3.74D-08192953.3 4.82D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2269 -760.3887053334 -1.85D-11 1.67D-07 3.74D-08193044.0 4.84D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2270 -760.3887053335 -4.14D-11 1.68D-07 3.74D-08193126.8 4.86D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2271 -760.3887053335 -2.19D-11 1.69D-07 3.74D-08193211.3 4.88D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2272 -760.3887053335 -2.73D-11 1.70D-07 3.74D-08193297.3 4.90D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2273 -760.3887053336 -2.79D-11 1.70D-07 3.74D-08193379.9 4.92D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2274 -760.3887053336 -3.08D-11 1.71D-07 3.74D-08193466.8 4.94D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2275 -760.3887053336 -2.63D-11 1.72D-07 3.74D-08193553.7 4.95D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2276 -760.3887053336 -2.80D-11 1.73D-07 3.74D-08193641.8 4.97D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2277 -760.3887053337 -3.31D-11 1.74D-07 3.74D-08193727.5 4.99D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2278 -760.3887053337 -2.69D-11 1.75D-07 3.74D-08193809.2 5.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2279 -760.3887053337 -3.34D-11 1.75D-07 3.74D-08193895.0 5.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2280 -760.3887053338 -2.72D-11 1.76D-07 3.74D-08193981.3 5.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2281 -760.3887053338 -2.84D-11 1.77D-07 3.74D-08194064.1 5.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2282 -760.3887053338 -3.32D-11 1.78D-07 3.74D-08194149.0 5.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2283 -760.3887053339 -3.31D-11 1.79D-07 3.74D-08194234.9 5.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2284 -760.3887053339 -3.23D-11 1.80D-07 3.74D-08194317.1 5.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2285 -760.3887053339 -2.97D-11 1.81D-07 3.74D-08194400.6 5.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2286 -760.3887053339 -2.86D-11 1.81D-07 3.74D-08194487.1 5.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2287 -760.3887053340 -4.01D-11 1.82D-07 3.74D-08194570.6 5.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2288 -760.3887053340 -2.89D-11 1.83D-07 3.74D-08194653.1 5.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2289 -760.3887053341 -3.19D-11 1.84D-07 3.74D-08194740.8 5.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2290 -760.3887053341 -3.30D-11 1.85D-07 3.74D-08194826.3 5.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2291 -760.3887053341 -3.35D-11 1.86D-07 3.74D-08194911.3 5.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2292 -760.3887053342 -3.56D-11 1.87D-07 3.74D-08194999.6 5.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2293 -760.3887053342 -3.55D-11 1.88D-07 3.74D-08195088.9 5.31D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2294 -760.3887053342 -3.35D-11 1.88D-07 3.74D-08195174.0 5.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2295 -760.3887053343 -3.19D-11 1.89D-07 3.74D-08195260.8 5.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2296 -760.3887053343 -3.19D-11 1.90D-07 3.74D-08195350.2 5.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2297 -760.3887053343 -4.37D-11 1.91D-07 3.74D-08195436.7 5.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2298 -760.3887053344 -3.16D-11 1.92D-07 3.74D-08195517.4 5.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2299 -760.3887053344 -4.07D-11 1.93D-07 3.74D-08195604.1 5.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2300 -760.3887053344 -3.13D-11 1.94D-07 3.74D-08195692.6 5.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2301 -760.3887053345 -4.08D-11 1.95D-07 3.74D-08195777.1 5.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2302 -760.3887053345 -3.12D-11 1.96D-07 3.74D-08195861.9 5.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2303 -760.3887053345 -4.06D-11 1.97D-07 3.74D-08195955.6 5.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2304 -760.3887053346 -3.41D-11 1.98D-07 3.74D-08196037.2 5.55D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2305 -760.3887053346 -3.88D-11 1.99D-07 3.74D-08196123.2 5.57D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2306 -760.3887053347 -4.06D-11 2.00D-07 3.74D-08196205.1 5.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2307 -760.3887053347 -3.87D-11 2.01D-07 3.74D-08196287.1 5.62D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2308 -760.3887053347 -3.60D-11 2.02D-07 3.74D-08196369.9 5.64D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2309 -760.3887053348 -4.22D-11 2.03D-07 3.74D-08196452.2 5.66D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2310 -760.3887053348 -4.33D-11 2.04D-07 3.74D-08196532.5 5.69D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2311 -760.3887053349 -4.18D-11 2.05D-07 3.74D-08196620.8 5.71D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2312 -760.3887053349 -4.01D-11 2.06D-07 3.74D-08196696.6 5.73D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2313 -760.3887053349 -3.97D-11 2.07D-07 3.74D-08196773.6 5.76D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2314 -760.3887053350 -4.09D-11 2.08D-07 3.74D-08196855.8 5.78D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2315 -760.3887053350 -4.05D-11 2.09D-07 3.74D-08196938.1 5.80D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2316 -760.3887053351 -4.76D-11 2.10D-07 3.74D-08197020.0 5.83D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2317 -760.3887053351 -3.83D-11 2.11D-07 3.74D-08197102.5 5.85D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2318 -760.3887053352 -4.57D-11 2.12D-07 3.74D-08197190.8 5.88D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2319 -760.3887053352 -4.45D-11 2.13D-07 3.74D-08197278.3 5.90D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2320 -760.3887053352 -4.57D-11 2.14D-07 3.74D-08197361.3 5.92D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2321 -760.3887053353 -4.10D-11 2.15D-07 3.74D-08197446.3 5.95D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2322 -760.3887053353 -5.01D-11 2.16D-07 3.74D-08197534.4 5.97D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2323 -760.3887053354 -4.97D-11 2.17D-07 3.74D-08197618.3 6.00D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2324 -760.3887053354 -4.27D-11 2.18D-07 3.74D-08197700.8 6.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2325 -760.3887053355 -4.98D-11 2.19D-07 3.74D-08197785.8 6.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2326 -760.3887053355 -4.29D-11 2.20D-07 3.74D-08197871.6 6.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2327 -760.3887053356 -5.10D-11 2.21D-07 3.74D-08197956.4 6.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2328 -760.3887053356 -4.42D-11 2.23D-07 3.74D-08198040.0 6.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2329 -760.3887053357 -5.22D-11 2.24D-07 3.74D-08198126.0 6.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2330 -760.3887053357 -4.74D-11 2.25D-07 3.74D-08198213.0 6.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2331 -760.3887053358 -4.63D-11 2.26D-07 3.74D-08198296.8 6.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2332 -760.3887053358 -5.08D-11 2.27D-07 3.74D-08198379.0 6.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2333 -760.3887053359 -5.76D-11 2.28D-07 3.74D-08198465.8 6.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2334 -760.3887053359 -5.16D-11 2.29D-07 3.74D-08198551.7 6.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2335 -760.3887053360 -5.04D-11 2.30D-07 3.74D-08198638.8 6.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2336 -760.3887053360 -4.80D-11 2.32D-07 3.74D-08198723.6 6.33D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2337 -760.3887053361 -5.78D-11 2.33D-07 3.74D-08198803.7 6.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2338 -760.3887053361 -4.97D-11 2.34D-07 3.74D-08198888.0 6.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2339 -760.3887053362 -5.53D-11 2.35D-07 3.74D-08198971.7 6.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2340 -760.3887053362 -5.25D-11 2.36D-07 3.74D-08199049.4 6.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2341 -760.3887053363 -5.67D-11 2.37D-07 3.74D-08199135.4 6.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2342 -760.3887053363 -4.93D-11 2.39D-07 3.74D-08199223.2 6.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2343 -760.3887053364 -5.72D-11 2.40D-07 3.74D-08199306.7 6.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2344 -760.3887053365 -5.88D-11 2.41D-07 3.74D-08199394.3 6.55D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2345 -760.3887053365 -5.96D-11 2.42D-07 3.74D-08199478.7 6.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2346 -760.3887053366 -5.96D-11 2.43D-07 3.74D-08199565.5 6.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2347 -760.3887053366 -5.91D-11 2.45D-07 3.74D-08199648.7 6.63D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2348 -760.3887053367 -5.25D-11 2.46D-07 3.74D-08199733.0 6.66D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2349 -760.3887053367 -6.20D-11 2.47D-07 3.74D-08199821.0 6.69D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2350 -760.3887053368 -6.37D-11 2.48D-07 3.74D-08199903.4 6.72D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2351 -760.3887053369 -6.43D-11 2.50D-07 3.74D-08199988.2 6.75D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2352 -760.3887053369 -5.16D-11 2.51D-07 3.74D-08200076.1 6.78D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2353 -760.3887053370 -6.76D-11 2.52D-07 3.74D-08200158.6 6.80D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2354 -760.3887053371 -6.10D-11 2.53D-07 3.74D-08200244.4 6.83D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2355 -760.3887053371 -6.40D-11 2.55D-07 3.74D-08200328.9 6.86D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2356 -760.3887049515 3.86D-07 4.84D-05 3.74D-08200412.5 1.30D-06 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2357 -760.3887055684 -6.17D-07 8.47D-07 3.74D-08200498.4 2.38D-08 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2358 -760.3887053747 1.94D-07 8.27D-07 3.74D-08200582.9 2.20D-08 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2359 -760.3887053918 -1.71D-08 1.11D-07 3.74D-08200665.4 2.52D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2360 -760.3887053437 4.82D-08 3.35D-08 3.74D-08200751.4 1.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2361 -760.3887053592 -1.56D-08 5.67D-08 3.74D-08200837.4 2.41D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2362 -760.3887053170 4.22D-08 6.01D-08 3.74D-08200920.5 2.61D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2363 -760.3887053361 -1.91D-08 7.55D-08 3.74D-08201004.9 3.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2364 -760.3887053473 -1.12D-08 9.72D-08 3.74D-08201088.7 4.26D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2365 -760.3887053096 3.78D-08 7.20D-08 3.74D-08201174.1 3.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2366 -760.3887053210 -1.15D-08 1.58D-07 3.74D-08201258.6 6.90D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2367 -760.3887053557 -3.47D-08 5.62D-08 3.74D-08201341.2 2.43D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2368 -760.3887053170 3.87D-08 6.31D-08 3.74D-08201428.3 2.75D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2369 -760.3887053280 -1.10D-08 1.48D-07 3.74D-08201514.9 6.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2370 -760.3887053511 -2.31D-08 4.61D-08 3.74D-08201597.1 2.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2371 -760.3887053352 1.58D-08 2.77D-08 3.74D-08201682.0 1.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2372 -760.3887053388 -3.59D-09 4.69D-08 3.74D-08201765.1 2.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2373 -760.3887053274 1.14D-08 4.13D-08 3.74D-08201850.6 1.81D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2374 -760.3887053370 -9.54D-09 5.60D-08 3.74D-08201932.2 2.50D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2375 -760.3887053319 5.09D-09 1.52D-08 3.74D-08202015.9 6.81D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2376 -760.3887053337 -1.85D-09 4.99D-08 3.74D-08202099.0 2.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2377 -760.3887053305 3.26D-09 1.88D-08 3.74D-08202183.2 8.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2378 -760.3887053324 -1.93D-09 5.62D-08 3.74D-08202265.5 2.50D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2379 -760.3887053311 1.26D-09 1.07D-08 3.74D-08202346.8 4.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2380 -760.3887053319 -7.54D-10 5.63D-08 3.74D-08202430.8 2.48D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2381 -760.3887053308 1.12D-09 3.47D-08 3.74D-08202514.5 1.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2382 -760.3887053311 -3.06D-10 5.12D-08 3.74D-08202599.5 2.31D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2383 -760.3887053311 -4.04D-11 2.06D-08 3.74D-08202683.0 9.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2384 -760.3887053313 -1.53D-10 4.73D-08 3.74D-08202765.7 2.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2385 -760.3887053309 3.22D-10 1.95D-08 3.74D-08202846.9 8.57D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2386 -760.3887053307 2.09D-10 5.66D-08 3.74D-08202927.9 2.52D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2387 -760.3887053310 -2.35D-10 1.06D-08 3.74D-08203011.7 4.70D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2388 -760.3887053311 -1.38D-10 5.67D-08 3.74D-08203093.2 2.50D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2389 -760.3887053310 7.38D-11 3.46D-08 3.74D-08203177.0 1.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2390 -760.3887053306 4.66D-10 5.17D-08 3.74D-08203261.3 2.33D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2391 -760.3887053310 -4.58D-10 2.06D-08 3.74D-08203345.2 9.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2392 -760.3887053311 -3.52D-11 4.72D-08 3.74D-08203429.1 2.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2393 -760.3887053310 7.23D-11 1.73D-08 3.74D-08203511.5 7.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2394 -760.3887053306 3.99D-10 5.70D-08 3.74D-08203590.5 2.53D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2395 -760.3887053310 -3.76D-10 9.43D-09 3.74D-08203675.6 4.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2396 -760.3887053310 -7.08D-11 5.71D-08 3.74D-08203759.3 2.51D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2397 -760.3887053311 -3.14D-11 3.11D-08 3.74D-08203840.5 1.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2398 -760.3887053305 5.33D-10 5.72D-08 3.74D-08203921.1 2.55D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2399 -760.3887053310 -4.71D-10 1.48D-08 3.74D-08204006.7 6.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2400 -760.3887053310 -1.53D-11 5.73D-08 3.74D-08204088.5 2.52D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2401 -760.3887053311 -1.19D-10 5.33D-08 3.74D-08204168.5 2.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2402 -760.3887053305 6.69D-10 4.88D-08 3.74D-08204252.5 2.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2403 -760.3887053311 -5.88D-10 2.60D-08 3.74D-08204338.0 1.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2404 -760.3887053310 3.08D-11 4.79D-08 3.74D-08204416.5 2.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2405 -760.3887053311 -2.92D-11 3.29D-08 3.74D-08204499.7 1.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2406 -760.3887053306 5.07D-10 5.75D-08 3.74D-08204582.4 2.57D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2407 -760.3887053310 -4.44D-10 1.41D-08 3.74D-08204666.4 6.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2408 -760.3887053310 -3.65D-11 5.76D-08 3.74D-08204746.7 2.53D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2409 -760.3887053311 -1.03D-10 4.94D-08 3.74D-08204827.1 2.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2410 -760.3887053305 6.48D-10 4.90D-08 3.74D-08204906.3 2.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2411 -760.3887053311 -5.68D-10 2.56D-08 3.74D-08204986.7 1.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2412 -760.3887053310 1.30D-11 4.85D-08 3.74D-08205066.1 2.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2413 -760.3887053311 -1.89D-11 3.29D-08 3.74D-08205148.2 1.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2414 -760.3887053305 5.19D-10 5.79D-08 3.74D-08205229.6 2.58D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2415 -760.3887053310 -4.69D-10 1.45D-08 3.74D-08205315.6 6.47D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2416 -760.3887053310 -2.25D-11 5.80D-08 3.74D-08205398.9 2.55D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2417 -760.3887053312 -1.22D-10 5.12D-08 3.74D-08205485.9 2.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2418 -760.3887053305 6.75D-10 4.97D-08 3.74D-08205567.7 2.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2419 -760.3887053311 -5.86D-10 2.56D-08 3.74D-08205650.0 1.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2420 -760.3887053311 1.60D-11 4.87D-08 3.74D-08205731.8 2.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2421 -760.3887053311 -3.17D-11 3.21D-08 3.74D-08205813.6 1.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2422 -760.3887053306 5.24D-10 5.82D-08 3.74D-08205895.5 2.60D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2423 -760.3887053310 -4.60D-10 1.42D-08 3.74D-08205977.3 6.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2424 -760.3887053310 -2.75D-11 5.84D-08 3.74D-08206067.0 2.56D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2425 -760.3887053312 -1.16D-10 5.00D-08 3.74D-08206148.8 2.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2426 -760.3887053305 6.64D-10 4.99D-08 3.74D-08206229.5 2.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2427 -760.3887053311 -5.82D-10 2.58D-08 3.74D-08206315.5 1.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2428 -760.3887053311 1.34D-11 4.91D-08 3.74D-08206404.5 2.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2429 -760.3887053311 -2.33D-11 3.23D-08 3.74D-08206486.3 1.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2430 -760.3887053306 5.24D-10 5.86D-08 3.74D-08206567.0 2.61D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2431 -760.3887053310 -4.56D-10 1.41D-08 3.74D-08206648.9 6.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2432 -760.3887053311 -3.51D-11 5.87D-08 3.74D-08206729.1 2.58D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2433 -760.3887053312 -1.15D-10 4.82D-08 3.74D-08206811.0 2.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2434 -760.3887053305 6.59D-10 5.06D-08 3.74D-08206892.0 2.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2435 -760.3887053311 -5.76D-10 2.53D-08 3.74D-08206970.2 1.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2436 -760.3887053311 1.74D-11 4.90D-08 3.74D-08207051.2 2.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2437 -760.3887053311 -1.86D-11 2.83D-08 3.74D-08207130.4 1.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2438 -760.3887053306 5.06D-10 5.90D-08 3.74D-08207217.3 2.63D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2439 -760.3887053310 -4.45D-10 1.31D-08 3.74D-08207303.1 5.80D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2440 -760.3887053311 -4.62D-11 5.91D-08 3.74D-08207382.7 2.60D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2441 -760.3887053312 -8.23D-11 4.35D-08 3.74D-08207465.3 1.91D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2442 -760.3887053305 6.29D-10 5.19D-08 3.74D-08207547.0 2.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2443 -760.3887053311 -5.56D-10 2.42D-08 3.74D-08207631.9 1.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2444 -760.3887053311 -1.08D-11 4.93D-08 3.74D-08207714.3 2.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2445 -760.3887053311 1.07D-11 2.50D-08 3.74D-08207802.0 1.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2446 -760.3887053306 4.89D-10 5.94D-08 3.74D-08207885.8 2.64D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2447 -760.3887053310 -4.47D-10 1.21D-08 3.74D-08207966.9 5.38D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2448 -760.3887053311 -4.45D-11 5.95D-08 3.74D-08208051.5 2.62D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2449 -760.3887053312 -6.81D-11 3.96D-08 3.74D-08208134.0 1.74D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2450 -760.3887053306 6.08D-10 5.28D-08 3.74D-08208208.3 2.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2451 -760.3887053311 -5.53D-10 2.33D-08 3.74D-08208290.0 1.04D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2452 -760.3887053311 -1.71D-11 4.92D-08 3.74D-08208374.2 2.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2453 -760.3887053311 3.42D-11 1.92D-08 3.74D-08208458.8 8.43D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2454 -760.3887053306 4.58D-10 5.98D-08 3.74D-08208540.4 2.65D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2455 -760.3887053311 -4.21D-10 9.93D-09 3.74D-08208623.0 4.40D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2456 -760.3887053311 -7.22D-11 5.99D-08 3.74D-08208709.0 2.63D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2457 -760.3887053311 -2.47D-11 3.25D-08 3.74D-08208790.7 1.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2458 -760.3887053306 5.65D-10 5.48D-08 3.74D-08208873.3 2.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2459 -760.3887053311 -5.13D-10 2.08D-08 3.74D-08208956.1 9.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2460 -760.3887053311 -4.35D-11 4.95D-08 3.74D-08209039.6 2.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2461 -760.3887053311 5.80D-11 1.44D-08 3.74D-08209122.3 6.30D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2462 -760.3887053307 4.19D-10 6.02D-08 3.74D-08209205.3 2.67D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2463 -760.3887053311 -3.94D-10 7.96D-09 3.74D-08209284.2 3.52D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2464 -760.3887053311 -8.62D-11 6.04D-08 3.74D-08209365.9 2.66D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2465 -760.3887053311 -3.52D-12 2.65D-08 3.74D-08209446.4 1.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2466 -760.3887053306 5.32D-10 6.04D-08 3.74D-08209528.3 2.69D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2467 -760.3887053311 -4.65D-10 1.38D-08 3.74D-08209612.9 6.12D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2468 -760.3887053311 -4.21D-11 6.06D-08 3.74D-08209697.2 2.66D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2469 -760.3887053312 -9.39D-11 4.60D-08 3.74D-08209780.2 2.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2470 -760.3887053306 6.50D-10 5.23D-08 3.74D-08209862.5 2.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2471 -760.3887053311 -5.80D-10 2.56D-08 3.74D-08209947.1 1.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2472 -760.3887053311 7.16D-12 5.07D-08 3.74D-08210028.3 2.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2473 -760.3887053311 -8.64D-12 2.77D-08 3.74D-08210112.0 1.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2474 -760.3887053306 5.12D-10 6.08D-08 3.74D-08210193.9 2.71D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2475 -760.3887053311 -4.62D-10 1.31D-08 3.74D-08210285.4 5.80D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2476 -760.3887053311 -4.63D-11 6.10D-08 3.74D-08210367.7 2.68D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2477 -760.3887053312 -7.47D-11 4.24D-08 3.74D-08210450.8 1.86D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2478 -760.3887053306 6.37D-10 5.36D-08 3.74D-08210531.1 2.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2479 -760.3887053311 -5.60D-10 2.44D-08 3.74D-08210616.2 1.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2480 -760.3887053312 -1.52D-11 5.09D-08 3.74D-08210697.2 2.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2481 -760.3887053311 9.55D-12 2.41D-08 3.74D-08210785.1 1.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2482 -760.3887053307 4.94D-10 6.12D-08 3.74D-08210869.0 2.72D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2483 -760.3887053311 -4.41D-10 1.21D-08 3.74D-08210951.5 5.35D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2484 -760.3887053312 -6.68D-11 6.14D-08 3.74D-08211036.5 2.70D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2485 -760.3887053312 -5.85D-11 3.89D-08 3.74D-08211120.2 1.71D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2486 -760.3887053306 6.24D-10 5.44D-08 3.74D-08211202.6 2.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2487 -760.3887053312 -5.58D-10 2.37D-08 3.74D-08211289.2 1.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2488 -760.3887053312 -1.92D-11 5.08D-08 3.74D-08211373.0 2.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2489 -760.3887053311 3.46D-11 1.95D-08 3.74D-08211455.2 8.53D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2490 -760.3887053307 4.70D-10 6.17D-08 3.74D-08211537.7 2.74D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2491 -760.3887053311 -4.35D-10 1.01D-08 3.74D-08211623.4 4.47D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2492 -760.3887053312 -8.21D-11 6.18D-08 3.74D-08211705.6 2.72D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2493 -760.3887053312 -2.58D-11 3.20D-08 3.74D-08211792.2 1.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2494 -760.3887053306 5.85D-10 5.55D-08 3.74D-08211874.6 2.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2495 -760.3887053312 -5.29D-10 2.18D-08 3.74D-08211960.3 9.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2496 -760.3887053312 -4.22D-11 5.10D-08 3.74D-08212040.1 2.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2497 -760.3887053311 6.08D-11 1.36D-08 3.74D-08212130.9 5.96D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2498 -760.3887053307 4.44D-10 6.21D-08 3.74D-08212212.1 2.75D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2499 -760.3887053311 -4.16D-10 7.19D-09 3.74D-08212294.7 3.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2500 -760.3887053312 -9.62D-11 6.23D-08 3.74D-08212379.7 2.74D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2501 -760.3887053312 6.03D-12 2.45D-08 3.74D-08212464.0 1.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2502 -760.3887053307 5.40D-10 6.24D-08 3.74D-08212546.0 2.77D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2503 -760.3887053311 -4.78D-10 1.32D-08 3.74D-08212632.9 5.84D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2504 -760.3887053312 -5.24D-11 6.25D-08 3.74D-08212718.4 2.74D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2505 -760.3887053313 -8.42D-11 4.30D-08 3.74D-08212804.1 1.89D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2506 -760.3887053306 6.64D-10 5.48D-08 3.74D-08212890.3 2.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2507 -760.3887053312 -5.88D-10 2.51D-08 3.74D-08212974.8 1.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2508 -760.3887053312 -4.55D-12 5.20D-08 3.74D-08213063.2 2.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2509 -760.3887053312 1.44D-11 2.36D-08 3.74D-08213149.6 1.03D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2510 -760.3887053307 5.01D-10 6.28D-08 3.74D-08213234.5 2.79D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2511 -760.3887053311 -4.57D-10 1.19D-08 3.74D-08213318.4 5.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2512 -760.3887053312 -5.75D-11 6.30D-08 3.74D-08213407.1 2.76D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2513 -760.3887053313 -6.73D-11 3.84D-08 3.74D-08213496.1 1.69D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2514 -760.3887053306 6.32D-10 5.55D-08 3.74D-08213588.1 2.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2515 -760.3887053312 -5.67D-10 2.42D-08 3.74D-08213675.0 1.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2516 -760.3887053312 -2.02D-11 5.21D-08 3.74D-08213759.6 2.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2517 -760.3887053312 3.22D-11 1.89D-08 3.74D-08213844.0 8.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2518 -760.3887053307 4.92D-10 6.33D-08 3.74D-08213930.0 2.80D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2519 -760.3887053311 -4.47D-10 9.61D-09 3.74D-08214013.0 4.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2520 -760.3887053312 -8.36D-11 6.34D-08 3.74D-08214100.4 2.78D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2521 -760.3887053313 -2.58D-11 3.08D-08 3.74D-08214186.4 1.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2522 -760.3887053307 5.86D-10 6.35D-08 3.74D-08214269.9 2.83D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2523 -760.3887053312 -5.14D-10 1.53D-08 3.74D-08214357.2 6.77D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2524 -760.3887053312 -2.85D-11 6.36D-08 3.74D-08214437.5 2.79D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2525 -760.3887053313 -1.22D-10 5.13D-08 3.74D-08214518.4 2.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2526 -760.3887053306 7.20D-10 5.46D-08 3.74D-08214607.6 2.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2527 -760.3887053312 -6.34D-10 2.74D-08 3.74D-08214694.2 1.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2528 -760.3887053312 1.40D-11 5.35D-08 3.74D-08214777.3 2.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2529 -760.3887053313 -2.66D-11 3.18D-08 3.74D-08214860.6 1.39D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2530 -760.3887053307 5.75D-10 6.39D-08 3.74D-08214944.0 2.84D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2531 -760.3887053312 -5.00D-10 1.46D-08 3.74D-08215035.7 6.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2532 -760.3887053312 -3.08D-11 6.41D-08 3.74D-08215123.2 2.81D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2533 -760.3887053313 -1.21D-10 4.85D-08 3.74D-08215206.9 2.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2534 -760.3887053306 7.07D-10 5.56D-08 3.74D-08215294.9 2.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2535 -760.3887053313 -6.22D-10 2.68D-08 3.74D-08215378.8 1.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2536 -760.3887053312 5.46D-12 5.35D-08 3.74D-08215465.0 2.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2537 -760.3887053312 -4.55D-12 2.77D-08 3.74D-08215548.0 1.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2538 -760.3887053307 5.37D-10 6.43D-08 3.74D-08215633.1 2.86D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2539 -760.3887053312 -4.80D-10 1.30D-08 3.74D-08215716.8 5.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2540 -760.3887053312 -5.09D-11 6.45D-08 3.74D-08215804.1 2.83D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2541 -760.3887053313 -8.07D-11 4.11D-08 3.74D-08215891.0 1.80D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2542 -760.3887053307 6.71D-10 5.68D-08 3.74D-08215973.5 2.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2543 -760.3887053312 -5.92D-10 2.52D-08 3.74D-08216062.1 1.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2544 -760.3887053313 -2.11D-11 5.35D-08 3.74D-08216146.6 2.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2545 -760.3887053312 2.21D-11 2.12D-08 3.74D-08216229.0 9.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2546 -760.3887053307 5.10D-10 6.48D-08 3.74D-08216313.7 2.87D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2547 -760.3887053312 -4.64D-10 1.07D-08 3.74D-08216400.6 4.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2548 -760.3887053313 -7.09D-11 6.49D-08 3.74D-08216482.5 2.85D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2549 -760.3887053313 -4.02D-11 3.37D-08 3.74D-08216565.1 1.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2550 -760.3887053307 6.21D-10 5.90D-08 3.74D-08216646.2 2.65D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2551 -760.3887053313 -5.64D-10 2.22D-08 3.74D-08216730.3 9.86D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2552 -760.3887053313 -4.14D-11 5.36D-08 3.74D-08216824.2 2.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2553 -760.3887053312 6.95D-11 1.34D-08 3.74D-08216913.7 5.87D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2554 -760.3887053308 4.59D-10 6.53D-08 3.74D-08216997.0 2.89D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2555 -760.3887053312 -4.29D-10 7.13D-09 3.74D-08217083.3 3.14D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2556 -760.3887053313 -1.08D-10 6.54D-08 3.74D-08217172.9 2.87D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2557 -760.3887053313 8.07D-12 2.48D-08 3.74D-08217265.1 1.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2558 -760.3887053307 5.62D-10 6.55D-08 3.74D-08217354.3 2.91D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2559 -760.3887053312 -4.95D-10 1.33D-08 3.74D-08217438.6 5.87D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2560 -760.3887053313 -5.59D-11 6.57D-08 3.74D-08217519.8 2.88D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2561 -760.3887053314 -7.55D-11 4.17D-08 3.74D-08217609.1 1.82D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2562 -760.3887053307 6.75D-10 5.74D-08 3.74D-08217683.4 2.59D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2563 -760.3887053313 -6.06D-10 2.57D-08 3.74D-08217775.4 1.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2564 -760.3887053313 -1.33D-11 5.44D-08 3.74D-08217862.8 2.39D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2565 -760.3887053313 2.36D-11 2.10D-08 3.74D-08217948.8 9.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2566 -760.3887053308 5.20D-10 6.60D-08 3.74D-08218030.9 2.92D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2567 -760.3887053312 -4.70D-10 1.07D-08 3.74D-08218113.7 4.73D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2568 -760.3887053313 -7.91D-11 6.61D-08 3.74D-08218198.6 2.90D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2569 -760.3887053313 -3.66D-11 3.36D-08 3.74D-08218283.7 1.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2570 -760.3887053307 6.30D-10 5.91D-08 3.74D-08218373.3 2.65D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2571 -760.3887053313 -5.67D-10 2.34D-08 3.74D-08218454.4 1.04D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2572 -760.3887053313 -5.41D-11 5.42D-08 3.74D-08218535.6 2.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2573 -760.3887053313 7.25D-11 1.36D-08 3.74D-08218620.7 5.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2574 -760.3887053308 4.76D-10 6.65D-08 3.74D-08218703.9 2.94D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2575 -760.3887053312 -4.48D-10 7.20D-09 3.74D-08218795.2 3.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2576 -760.3887053313 -1.03D-10 6.66D-08 3.74D-08218877.7 2.92D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2577 -760.3887053313 3.30D-12 2.45D-08 3.74D-08218965.6 1.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2578 -760.3887053308 5.71D-10 6.67D-08 3.74D-08219047.8 2.96D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2579 -760.3887053313 -4.99D-10 1.33D-08 3.74D-08219136.1 5.87D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2580 -760.3887053313 -5.46D-11 6.69D-08 3.74D-08219225.3 2.93D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2581 -760.3887053314 -8.61D-11 4.20D-08 3.74D-08219309.2 1.84D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2582 -760.3887053307 6.91D-10 5.88D-08 3.74D-08219401.7 2.65D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2583 -760.3887053313 -6.18D-10 2.59D-08 3.74D-08219486.7 1.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2584 -760.3887053314 -2.32D-11 5.56D-08 3.74D-08219575.8 2.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2585 -760.3887053313 3.41D-11 2.21D-08 3.74D-08219659.7 9.64D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2586 -760.3887053308 5.27D-10 6.72D-08 3.74D-08219748.3 2.98D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2587 -760.3887053313 -4.79D-10 1.12D-08 3.74D-08219837.0 4.93D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2588 -760.3887053313 -7.66D-11 6.74D-08 3.74D-08219924.4 2.95D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2589 -760.3887053314 -4.41D-11 3.49D-08 3.74D-08220011.0 1.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2590 -760.3887053307 6.48D-10 5.98D-08 3.74D-08220093.8 2.68D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2591 -760.3887053313 -5.79D-10 2.43D-08 3.74D-08220180.9 1.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2592 -760.3887053314 -4.74D-11 5.57D-08 3.74D-08220264.1 2.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2593 -760.3887053313 5.43D-11 1.64D-08 3.74D-08220353.0 7.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2594 -760.3887053308 5.05D-10 6.77D-08 3.74D-08220438.4 2.99D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2595 -760.3887053313 -4.65D-10 8.86D-09 3.74D-08220521.5 3.91D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2596 -760.3887053314 -9.64D-11 6.79D-08 3.74D-08220603.8 2.98D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2597 -760.3887053314 -1.25D-11 2.88D-08 3.74D-08220689.0 1.26D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2598 -760.3887053308 6.06D-10 6.80D-08 3.74D-08220774.7 3.02D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2599 -760.3887053313 -5.29D-10 1.47D-08 3.74D-08220859.7 6.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2600 -760.3887053314 -4.33D-11 6.81D-08 3.74D-08220942.2 2.98D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2601 -760.3887053315 -1.08D-10 4.69D-08 3.74D-08221030.6 2.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2602 -760.3887053307 7.36D-10 5.91D-08 3.74D-08221111.9 2.67D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2603 -760.3887053314 -6.47D-10 2.78D-08 3.74D-08221196.3 1.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2604 -760.3887053314 -6.14D-12 5.70D-08 3.74D-08221278.6 2.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2605 -760.3887053314 -2.73D-12 2.81D-08 3.74D-08221360.0 1.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2606 -760.3887053308 5.93D-10 6.84D-08 3.74D-08221443.6 3.03D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2607 -760.3887053313 -5.34D-10 1.35D-08 3.74D-08221528.0 5.98D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2608 -760.3887053314 -5.33D-11 6.86D-08 3.74D-08221613.3 3.00D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2609 -760.3887053315 -8.70D-11 4.21D-08 3.74D-08221703.7 1.84D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2610 -760.3887053308 7.11D-10 5.95D-08 3.74D-08221788.2 2.68D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2611 -760.3887053314 -6.29D-10 2.70D-08 3.74D-08221873.8 1.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2612 -760.3887053314 -1.80D-11 5.68D-08 3.74D-08221960.3 2.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2613 -760.3887053314 3.31D-11 2.17D-08 3.74D-08222043.1 9.49D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2614 -760.3887053308 5.36D-10 6.89D-08 3.74D-08222127.1 3.05D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2615 -760.3887053313 -4.95D-10 1.09D-08 3.74D-08222215.3 4.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2616 -760.3887053314 -8.34D-11 6.91D-08 3.74D-08222302.9 3.03D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2617 -760.3887053314 -3.47D-11 3.38D-08 3.74D-08222384.9 1.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2618 -760.3887053308 6.57D-10 6.20D-08 3.74D-08222467.4 2.77D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2619 -760.3887053314 -5.92D-10 2.38D-08 3.74D-08222554.5 1.05D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2620 -760.3887053314 -5.63D-11 5.70D-08 3.74D-08222638.5 2.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2621 -760.3887053314 6.54D-11 1.38D-08 3.74D-08222724.6 6.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2622 -760.3887053309 5.02D-10 6.95D-08 3.74D-08222811.4 3.06D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2623 -760.3887053313 -4.60D-10 7.20D-09 3.74D-08222897.7 3.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2624 -760.3887053314 -1.11D-10 6.96D-08 3.74D-08222979.9 3.05D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2625 -760.3887053314 1.17D-11 2.50D-08 3.74D-08223063.5 1.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2626 -760.3887053308 5.99D-10 6.97D-08 3.74D-08223146.5 3.09D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2627 -760.3887053314 -5.37D-10 1.35D-08 3.74D-08223233.4 5.95D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2628 -760.3887053314 -5.16D-11 6.99D-08 3.74D-08223316.0 3.06D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2629 -760.3887053315 -9.06D-11 4.21D-08 3.74D-08223402.7 1.84D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2630 -760.3887053308 7.20D-10 6.08D-08 3.74D-08223486.2 2.73D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2631 -760.3887053314 -6.46D-10 2.73D-08 3.74D-08223571.8 1.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2632 -760.3887053314 -1.64D-11 5.79D-08 3.74D-08223652.2 2.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2633 -760.3887053314 2.73D-11 2.23D-08 3.74D-08223733.4 9.73D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2634 -760.3887053309 5.68D-10 7.02D-08 3.74D-08223819.8 3.10D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2635 -760.3887053314 -5.15D-10 1.13D-08 3.74D-08223899.4 4.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2636 -760.3887053315 -8.36D-11 7.04D-08 3.74D-08223987.7 3.08D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2637 -760.3887053315 -3.83D-11 3.50D-08 3.74D-08224074.8 1.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2638 -760.3887053308 6.80D-10 6.25D-08 3.74D-08224161.1 2.80D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2639 -760.3887053314 -6.13D-10 2.50D-08 3.74D-08224249.3 1.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2640 -760.3887053315 -5.14D-11 5.80D-08 3.74D-08224335.0 2.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2641 -760.3887053314 6.53D-11 1.46D-08 3.74D-08224420.3 6.35D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2642 -760.3887053309 5.15D-10 7.08D-08 3.74D-08224507.7 3.12D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2643 -760.3887053314 -4.77D-10 7.54D-09 3.74D-08224588.9 3.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2644 -760.3887053315 -1.10D-10 7.10D-08 3.74D-08224675.1 3.11D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2645 -760.3887053315 5.68D-12 2.58D-08 3.74D-08224763.6 1.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2646 -760.3887053309 6.19D-10 7.11D-08 3.74D-08224850.7 3.14D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2647 -760.3887053314 -5.43D-10 1.37D-08 3.74D-08224937.0 6.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2648 -760.3887053315 -6.70D-11 7.12D-08 3.74D-08225024.9 3.11D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2649 -760.3887053316 -8.74D-11 4.28D-08 3.74D-08225109.4 1.87D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2650 -760.3887053308 7.47D-10 6.24D-08 3.74D-08225195.8 2.80D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2651 -760.3887053315 -6.60D-10 2.75D-08 3.74D-08225272.2 1.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2652 -760.3887053315 -2.02D-11 5.93D-08 3.74D-08225352.6 2.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2653 -760.3887053315 2.36D-11 2.27D-08 3.74D-08225438.5 9.90D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2654 -760.3887053309 5.70D-10 7.16D-08 3.74D-08225523.3 3.16D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2655 -760.3887053314 -5.11D-10 1.15D-08 3.74D-08225603.8 5.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2656 -760.3887053315 -8.29D-11 7.18D-08 3.74D-08225679.8 3.14D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2657 -760.3887053315 -4.93D-11 3.57D-08 3.74D-08225764.7 1.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2658 -760.3887053308 6.94D-10 6.37D-08 3.74D-08225849.5 2.85D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2659 -760.3887053315 -6.23D-10 2.54D-08 3.74D-08225930.0 1.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2660 -760.3887053315 -4.83D-11 5.93D-08 3.74D-08226021.3 2.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2661 -760.3887053315 6.16D-11 1.59D-08 3.74D-08226105.9 6.94D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2662 -760.3887053309 5.33D-10 7.21D-08 3.74D-08226190.6 3.18D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2663 -760.3887053314 -4.95D-10 8.39D-09 3.74D-08226279.1 3.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2664 -760.3887053315 -1.07D-10 7.23D-08 3.74D-08226363.9 3.16D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2665 -760.3887053315 -6.93D-12 2.79D-08 3.74D-08226444.5 1.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2666 -760.3887053309 6.44D-10 7.24D-08 3.74D-08226522.0 3.20D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2667 -760.3887053315 -5.65D-10 1.47D-08 3.74D-08226605.7 6.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2668 -760.3887053315 -4.98D-11 7.26D-08 3.74D-08226688.3 3.17D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2669 -760.3887053316 -1.08D-10 4.62D-08 3.74D-08226768.8 2.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2670 -760.3887053308 7.84D-10 6.30D-08 3.74D-08226852.3 2.83D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2671 -760.3887053315 -6.92D-10 2.88D-08 3.74D-08226936.0 1.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2672 -760.3887053315 -6.71D-12 6.04D-08 3.74D-08227021.6 2.64D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2673 -760.3887053315 5.91D-12 2.46D-08 3.74D-08227104.6 1.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2674 -760.3887053309 5.96D-10 7.29D-08 3.74D-08227186.7 3.22D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2675 -760.3887053315 -5.31D-10 1.20D-08 3.74D-08227270.7 5.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2676 -760.3887053315 -8.27D-11 7.31D-08 3.74D-08227350.9 3.19D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2677 -760.3887053316 -6.14D-11 3.70D-08 3.74D-08227437.1 1.61D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2678 -760.3887053309 7.22D-10 6.48D-08 3.74D-08227521.3 2.90D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2679 -760.3887053315 -6.42D-10 2.61D-08 3.74D-08227604.3 1.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2680 -760.3887053316 -5.15D-11 6.02D-08 3.74D-08227684.5 2.64D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2681 -760.3887053315 7.23D-11 1.53D-08 3.74D-08227768.2 6.65D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2682 -760.3887053310 5.38D-10 7.35D-08 3.74D-08227853.3 3.23D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2683 -760.3887053315 -4.96D-10 7.59D-09 3.74D-08227935.1 3.33D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2684 -760.3887053316 -1.09D-10 7.37D-08 3.74D-08228020.4 3.22D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2685 -760.3887053316 3.64D-12 2.57D-08 3.74D-08228105.2 1.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2686 -760.3887053309 6.39D-10 7.38D-08 3.74D-08228187.1 3.26D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2687 -760.3887053315 -5.66D-10 1.37D-08 3.74D-08228273.4 6.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2688 -760.3887053316 -7.16D-11 7.40D-08 3.74D-08228359.6 3.23D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2689 -760.3887053316 -7.37D-11 4.21D-08 3.74D-08228441.3 1.83D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2690 -760.3887053309 7.57D-10 6.43D-08 3.74D-08228525.5 2.88D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2691 -760.3887053316 -6.77D-10 2.84D-08 3.74D-08228616.3 1.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2692 -760.3887053316 -2.77D-11 6.12D-08 3.74D-08228706.5 2.68D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2693 -760.3887053315 3.24D-11 2.10D-08 3.74D-08228789.1 9.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2694 -760.3887053310 5.93D-10 7.43D-08 3.74D-08228874.4 3.27D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2695 -760.3887053315 -5.36D-10 1.06D-08 3.74D-08228958.8 4.64D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2696 -760.3887053316 -1.02D-10 7.45D-08 3.74D-08229047.7 3.25D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2697 -760.3887053316 -3.27D-11 3.29D-08 3.74D-08229132.7 1.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2698 -760.3887053309 7.06D-10 6.64D-08 3.74D-08229221.2 2.96D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2699 -760.3887053316 -6.35D-10 2.51D-08 3.74D-08229303.0 1.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2700 -760.3887053316 -6.45D-11 6.16D-08 3.74D-08229388.3 2.69D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2701 -760.3887053315 8.06D-11 1.35D-08 3.74D-08229467.7 5.88D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2702 -760.3887053310 5.37D-10 7.49D-08 3.74D-08229550.6 3.29D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2703 -760.3887053315 -5.03D-10 6.86D-09 3.74D-08229638.6 3.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2704 -760.3887053316 -1.17D-10 7.51D-08 3.74D-08229727.7 3.28D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2705 -760.3887053316 1.03D-11 2.45D-08 3.74D-08229819.4 1.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2706 -760.3887053310 6.40D-10 7.52D-08 3.74D-08229903.5 3.32D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2707 -760.3887053315 -5.61D-10 1.33D-08 3.74D-08229999.1 5.83D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2708 -760.3887053316 -7.73D-11 7.54D-08 3.74D-08230087.9 3.29D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2709 -760.3887053317 -7.84D-11 4.05D-08 3.74D-08230176.8 1.76D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2710 -760.3887053309 7.63D-10 6.56D-08 3.74D-08230260.6 2.94D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2711 -760.3887053316 -6.78D-10 2.84D-08 3.74D-08230349.1 1.25D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2712 -760.3887053316 -3.15D-11 6.19D-08 3.74D-08230428.6 2.70D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2713 -760.3887053316 5.33D-11 1.78D-08 3.74D-08230521.0 7.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2714 -760.3887053310 5.68D-10 7.58D-08 3.74D-08230607.1 3.33D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2715 -760.3887053315 -5.22D-10 9.00D-09 3.74D-08230694.7 3.94D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2716 -760.3887053316 -1.10D-10 7.60D-08 3.74D-08230780.5 3.31D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2717 -760.3887053317 -1.06D-11 2.92D-08 3.74D-08230864.8 1.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2718 -760.3887053310 6.89D-10 6.80D-08 3.74D-08230946.5 3.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2719 -760.3887053316 -6.29D-10 2.42D-08 3.74D-08231029.3 1.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2720 -760.3887053317 -8.08D-11 6.22D-08 3.74D-08231113.4 2.72D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2721 -760.3887053316 1.11D-10 8.79D-09 3.74D-08231198.9 3.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2722 -760.3887053311 5.17D-10 7.64D-08 3.74D-08231281.2 3.35D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2723 -760.3887053315 -4.84D-10 3.68D-09 3.74D-08231359.1 1.61D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2724 -760.3887053317 -1.63D-10 7.66D-08 3.74D-08231445.4 3.34D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2725 -760.3887053316 5.60D-11 1.89D-08 3.74D-08231531.9 8.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2726 -760.3887053310 6.16D-10 7.67D-08 3.74D-08231613.4 3.37D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2727 -760.3887053316 -5.53D-10 1.08D-08 3.74D-08231694.7 4.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2728 -760.3887053317 -8.81D-11 7.69D-08 3.74D-08231781.2 3.35D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2729 -760.3887053317 -4.25D-11 3.40D-08 3.74D-08231867.5 1.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2730 -760.3887053310 7.29D-10 6.88D-08 3.74D-08231947.0 3.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2731 -760.3887053316 -6.54D-10 2.57D-08 3.74D-08232028.1 1.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2732 -760.3887053317 -7.13D-11 6.37D-08 3.74D-08232109.0 2.78D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2733 -760.3887053316 8.56D-11 1.36D-08 3.74D-08232189.9 5.92D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2734 -760.3887053311 5.63D-10 7.73D-08 3.74D-08232276.1 3.39D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2735 -760.3887053316 -5.28D-10 6.67D-09 3.74D-08232356.4 2.92D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2736 -760.3887053317 -1.33D-10 7.75D-08 3.74D-08232440.4 3.38D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2737 -760.3887053317 3.04D-11 2.43D-08 3.74D-08232525.8 1.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2738 -760.3887053310 6.54D-10 7.76D-08 3.74D-08232605.9 3.42D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2739 -760.3887053316 -5.74D-10 1.32D-08 3.74D-08232692.0 5.81D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2740 -760.3887053317 -7.94D-11 7.78D-08 3.74D-08232771.9 3.39D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2741 -760.3887053318 -8.20D-11 4.01D-08 3.74D-08232856.6 1.74D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2742 -760.3887053310 7.83D-10 6.86D-08 3.74D-08232941.8 3.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2743 -760.3887053317 -6.93D-10 2.82D-08 3.74D-08233025.5 1.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2744 -760.3887053317 -5.01D-11 6.43D-08 3.74D-08233107.8 2.81D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2745 -760.3887053317 5.58D-11 1.74D-08 3.74D-08233191.3 7.56D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2746 -760.3887053311 5.97D-10 7.82D-08 3.74D-08233274.8 3.43D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2747 -760.3887053316 -5.42D-10 8.55D-09 3.74D-08233358.0 3.74D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2748 -760.3887053317 -1.16D-10 7.84D-08 3.74D-08233441.9 3.41D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2749 -760.3887053317 -1.01D-11 2.81D-08 3.74D-08233526.5 1.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2750 -760.3887053310 7.06D-10 7.85D-08 3.74D-08233614.7 3.46D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2751 -760.3887053317 -6.13D-10 1.46D-08 3.74D-08233698.6 6.40D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2752 -760.3887053317 -6.65D-11 7.87D-08 3.74D-08233784.1 3.42D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2753 -760.3887053318 -9.78D-11 4.37D-08 3.74D-08233869.6 1.90D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2754 -760.3887053310 8.16D-10 6.88D-08 3.74D-08233953.8 3.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2755 -760.3887053317 -7.13D-10 2.95D-08 3.74D-08234034.2 1.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2756 -760.3887053317 -3.55D-11 6.54D-08 3.74D-08234123.3 2.85D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2757 -760.3887053317 4.07D-11 2.14D-08 3.74D-08234205.4 9.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2758 -760.3887053311 6.22D-10 7.91D-08 3.74D-08234289.2 3.47D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2759 -760.3887053317 -5.77D-10 1.06D-08 3.74D-08234372.8 4.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2760 -760.3887053318 -9.35D-11 7.93D-08 3.74D-08234452.9 3.45D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2761 -760.3887053318 -3.92D-11 3.30D-08 3.74D-08234539.3 1.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2762 -760.3887053310 7.52D-10 7.06D-08 3.74D-08234626.2 3.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2763 -760.3887053317 -6.70D-10 2.64D-08 3.74D-08234713.6 1.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2764 -760.3887053318 -7.65D-11 6.51D-08 3.74D-08234793.2 2.84D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2765 -760.3887053317 1.00D-10 1.12D-08 3.74D-08234875.2 4.87D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2766 -760.3887053311 5.56D-10 7.98D-08 3.74D-08234953.1 3.49D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2767 -760.3887053317 -5.27D-10 5.07D-09 3.74D-08235033.4 2.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2768 -760.3887053318 -1.41D-10 7.99D-08 3.74D-08235111.4 3.48D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2769 -760.3887053318 2.72D-11 2.18D-08 3.74D-08235201.1 9.45D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2770 -760.3887053311 6.71D-10 8.01D-08 3.74D-08235285.4 3.51D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2771 -760.3887053317 -5.88D-10 1.20D-08 3.74D-08235367.6 5.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2772 -760.3887053318 -9.12D-11 8.03D-08 3.74D-08235450.4 3.49D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2773 -760.3887053318 -5.71D-11 3.66D-08 3.74D-08235537.0 1.59D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2774 -760.3887053311 7.84D-10 7.09D-08 3.74D-08235619.3 3.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2775 -760.3887053318 -7.07D-10 2.79D-08 3.74D-08235704.6 1.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2776 -760.3887053318 -5.55D-11 6.60D-08 3.74D-08235790.0 2.88D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2777 -760.3887053317 7.75D-11 1.40D-08 3.74D-08235874.9 6.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2778 -760.3887053312 5.84D-10 8.07D-08 3.74D-08235961.2 3.53D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2779 -760.3887053317 -5.43D-10 6.53D-09 3.74D-08236042.7 2.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2780 -760.3887053318 -1.30D-10 8.09D-08 3.74D-08236139.0 3.52D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2781 -760.3887053318 1.52D-11 2.44D-08 3.74D-08236223.6 1.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2782 -760.3887053311 6.89D-10 8.10D-08 3.74D-08236305.9 3.56D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2783 -760.3887053317 -6.15D-10 1.32D-08 3.74D-08236390.4 5.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2784 -760.3887053318 -8.01D-11 8.13D-08 3.74D-08236475.0 3.53D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2785 -760.3887053319 -7.29D-11 3.94D-08 3.74D-08236557.3 1.71D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2786 -760.3887053311 8.17D-10 7.12D-08 3.74D-08236644.2 3.17D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2787 -760.3887053318 -7.27D-10 2.92D-08 3.74D-08236728.8 1.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2788 -760.3887053319 -5.49D-11 6.70D-08 3.74D-08236816.6 2.92D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2789 -760.3887053318 6.29D-11 1.69D-08 3.74D-08236901.4 7.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2790 -760.3887053312 6.27D-10 8.17D-08 3.74D-08236983.5 3.57D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2791 -760.3887053317 -5.71D-10 8.27D-09 3.74D-08237063.1 3.61D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2792 -760.3887053319 -1.20D-10 8.19D-08 3.74D-08237145.5 3.56D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2793 -760.3887053319 -7.50D-12 2.79D-08 3.74D-08237229.2 1.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2794 -760.3887053311 7.38D-10 7.37D-08 3.74D-08237310.8 3.26D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2795 -760.3887053318 -6.75D-10 2.46D-08 3.74D-08237391.0 1.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2796 -760.3887053319 -9.37D-11 6.70D-08 3.74D-08237477.9 2.92D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2797 -760.3887053318 1.28D-10 6.66D-09 3.74D-08237570.9 2.89D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2798 -760.3887053312 5.47D-10 8.24D-08 3.74D-08237655.8 3.59D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2799 -760.3887053317 -5.25D-10 1.74D-09 3.74D-08237746.7 7.59D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2800 -760.3887053319 -1.65D-10 8.26D-08 3.74D-08237838.2 3.59D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2801 -760.3887053318 6.90D-11 1.66D-08 3.74D-08237923.0 7.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2802 -760.3887053312 6.48D-10 8.27D-08 3.74D-08238004.2 3.62D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2803 -760.3887053318 -5.79D-10 9.25D-09 3.74D-08238090.5 4.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2804 -760.3887053319 -1.24D-10 8.29D-08 3.74D-08238177.2 3.60D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2805 -760.3887053319 -1.82D-11 3.01D-08 3.74D-08238262.6 1.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2806 -760.3887053311 7.73D-10 7.44D-08 3.74D-08238348.3 3.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2807 -760.3887053318 -6.96D-10 2.57D-08 3.74D-08238439.3 1.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2808 -760.3887053319 -9.08D-11 6.78D-08 3.74D-08238525.2 2.95D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2809 -760.3887053318 1.19D-10 7.96D-09 3.74D-08238607.1 3.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2810 -760.3887053312 5.63D-10 8.34D-08 3.74D-08238692.1 3.64D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2811 -760.3887053318 -5.38D-10 2.77D-09 3.74D-08238783.7 1.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2812 -760.3887053320 -1.67D-10 8.36D-08 3.74D-08238868.1 3.63D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2813 -760.3887053319 7.06D-11 1.82D-08 3.74D-08238954.9 7.89D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2814 -760.3887053312 6.61D-10 8.37D-08 3.74D-08239039.0 3.66D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2815 -760.3887053318 -5.96D-10 9.97D-09 3.74D-08239119.3 4.35D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2816 -760.3887053319 -1.09D-10 8.40D-08 3.74D-08239210.0 3.64D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2817 -760.3887053320 -3.21D-11 3.15D-08 3.74D-08239295.4 1.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2818 -760.3887053312 7.88D-10 7.42D-08 3.74D-08239382.7 3.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2819 -760.3887053319 -7.15D-10 2.74D-08 3.74D-08239469.9 1.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2820 -760.3887053320 -7.87D-11 6.81D-08 3.74D-08239555.7 2.96D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2821 -760.3887053319 1.10D-10 8.35D-09 3.74D-08239642.4 3.61D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2822 -760.3887053313 5.87D-10 8.44D-08 3.74D-08239721.1 3.68D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2823 -760.3887053318 -5.50D-10 2.61D-09 3.74D-08239805.7 1.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2824 -760.3887053320 -1.75D-10 8.46D-08 3.74D-08239894.1 3.67D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2825 -760.3887053319 7.42D-11 1.78D-08 3.74D-08239983.5 7.70D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2826 -760.3887053312 6.71D-10 8.48D-08 3.74D-08240067.2 3.70D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2827 -760.3887053319 -6.09D-10 9.65D-09 3.74D-08240156.2 4.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2828 -760.3887053320 -1.18D-10 8.50D-08 3.74D-08240240.2 3.68D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2829 -760.3887053320 -1.17D-11 3.06D-08 3.74D-08240322.6 1.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2830 -760.3887053312 7.81D-10 7.53D-08 3.74D-08240411.7 3.33D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2831 -760.3887053319 -7.10D-10 2.71D-08 3.74D-08240497.2 1.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2832 -760.3887053320 -9.47D-11 6.90D-08 3.74D-08240583.0 3.00D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2833 -760.3887053319 1.23D-10 7.44D-09 3.74D-08240669.0 3.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2834 -760.3887053313 5.83D-10 8.55D-08 3.74D-08240754.9 3.72D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2835 -760.3887053319 -5.59D-10 1.79D-09 3.74D-08240838.2 7.79D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2836 -760.3887053320 -1.73D-10 8.57D-08 3.74D-08240920.1 3.72D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2837 -760.3887053319 9.00D-11 1.69D-08 3.74D-08241004.9 7.30D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2838 -760.3887053313 6.66D-10 8.59D-08 3.74D-08241090.5 3.75D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2839 -760.3887053319 -6.20D-10 9.27D-09 3.74D-08241175.5 4.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2840 -760.3887053320 -1.12D-10 8.61D-08 3.74D-08241266.4 3.73D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2841 -760.3887053320 -1.42D-11 3.00D-08 3.74D-08241354.4 1.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2842 -760.3887053312 7.83D-10 7.74D-08 3.74D-08241442.8 3.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2843 -760.3887053320 -7.15D-10 2.59D-08 3.74D-08241531.2 1.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2844 -760.3887053321 -9.99D-11 7.06D-08 3.74D-08241622.0 3.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2845 -760.3887053319 1.36D-10 7.09D-09 3.74D-08241708.8 3.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2846 -760.3887053313 5.96D-10 8.66D-08 3.74D-08241792.9 3.76D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2847 -760.3887053319 -5.69D-10 1.42D-09 3.74D-08241873.9 6.16D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2848 -760.3887053321 -1.78D-10 8.68D-08 3.74D-08241958.6 3.76D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2849 -760.3887053320 8.72D-11 1.62D-08 3.74D-08242046.7 7.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2850 -760.3887053313 6.76D-10 8.70D-08 3.74D-08242139.1 3.79D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2851 -760.3887053319 -6.17D-10 8.49D-09 3.74D-08242227.4 3.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2852 -760.3887053320 -1.23D-10 8.72D-08 3.74D-08242311.1 3.77D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2853 -760.3887053321 -1.51D-11 2.82D-08 3.74D-08242399.1 1.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2854 -760.3887053313 7.97D-10 7.85D-08 3.74D-08242489.8 3.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2855 -760.3887053320 -7.28D-10 2.55D-08 3.74D-08242569.8 1.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2856 -760.3887053321 -1.10D-10 7.09D-08 3.74D-08242656.5 3.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2857 -760.3887053319 1.58D-10 4.63D-09 3.74D-08242744.7 2.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2858 -760.3887053314 5.72D-10 8.77D-08 3.74D-08242833.2 3.81D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2859 -760.3887053319 -5.51D-10 4.51D-10 3.74D-08242923.1 1.95D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2860 -760.3887053321 -1.94D-10 8.79D-08 3.74D-08243009.9 3.81D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2861 -760.3887053320 1.09D-10 1.39D-08 3.74D-08243099.0 5.99D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2862 -760.3887053313 6.64D-10 8.81D-08 3.74D-08243190.6 3.83D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2863 -760.3887053320 -6.18D-10 7.05D-09 3.74D-08243279.0 3.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2864 -760.3887053321 -1.41D-10 8.83D-08 3.74D-08243364.3 3.82D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2865 -760.3887053321 1.49D-11 2.55D-08 3.74D-08243453.4 1.10D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2866 -760.3887053313 7.65D-10 8.84D-08 3.74D-08243544.4 3.86D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2867 -760.3887053320 -6.67D-10 1.35D-08 3.74D-08243634.4 5.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2868 -760.3887053321 -9.88D-11 8.87D-08 3.74D-08243723.9 3.82D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2869 -760.3887053322 -8.13D-11 3.99D-08 3.74D-08243799.0 1.72D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2870 -760.3887053313 8.99D-10 7.74D-08 3.74D-08243875.5 3.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2871 -760.3887053321 -8.02D-10 3.14D-08 3.74D-08243958.8 1.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2872 -760.3887053321 -5.13D-11 7.28D-08 3.74D-08244044.5 3.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2873 -760.3887053320 7.79D-11 1.55D-08 3.74D-08244128.5 6.65D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2874 -760.3887053314 6.70D-10 8.92D-08 3.74D-08244216.9 3.87D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2875 -760.3887053320 -6.21D-10 6.85D-09 3.74D-08244300.2 2.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2876 -760.3887053321 -1.46D-10 8.94D-08 3.74D-08244389.2 3.86D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2877 -760.3887053321 2.15D-11 2.52D-08 3.74D-08244475.7 1.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2878 -760.3887053314 7.70D-10 8.95D-08 3.74D-08244566.9 3.90D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2879 -760.3887053320 -6.84D-10 1.35D-08 3.74D-08244650.4 5.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2880 -760.3887053321 -9.35D-11 8.98D-08 3.74D-08244738.9 3.87D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2881 -760.3887053322 -7.25D-11 4.00D-08 3.74D-08244828.7 1.72D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2882 -760.3887053313 8.94D-10 7.82D-08 3.74D-08244914.3 3.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2883 -760.3887053321 -7.99D-10 3.17D-08 3.74D-08245003.7 1.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2884 -760.3887053322 -6.47D-11 7.35D-08 3.74D-08245091.9 3.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2885 -760.3887053321 8.98D-11 1.47D-08 3.74D-08245175.6 6.33D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2886 -760.3887053314 6.69D-10 9.03D-08 3.74D-08245264.6 3.92D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2887 -760.3887053321 -6.34D-10 6.30D-09 3.74D-08245356.6 2.73D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2888 -760.3887053322 -1.39D-10 9.05D-08 3.74D-08245440.5 3.90D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2889 -760.3887053322 2.57D-11 2.46D-08 3.74D-08245516.4 1.06D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2890 -760.3887053314 7.78D-10 9.07D-08 3.74D-08245592.6 3.94D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2891 -760.3887053321 -6.87D-10 1.30D-08 3.74D-08245683.7 5.65D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2892 -760.3887053322 -1.10D-10 9.09D-08 3.74D-08245770.2 3.91D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2893 -760.3887053323 -7.12D-11 3.86D-08 3.74D-08245848.8 1.66D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2894 -760.3887053313 9.14D-10 7.95D-08 3.74D-08245936.3 3.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2895 -760.3887053322 -8.16D-10 3.14D-08 3.74D-08246023.4 1.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2896 -760.3887053322 -6.42D-11 7.43D-08 3.74D-08246113.6 3.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2897 -760.3887053321 9.79D-11 1.30D-08 3.74D-08246199.2 5.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2898 -760.3887053314 6.73D-10 9.14D-08 3.74D-08246283.7 3.96D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2899 -760.3887053321 -6.33D-10 5.00D-09 3.74D-08246370.7 2.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2900 -760.3887053322 -1.66D-10 9.16D-08 3.74D-08246460.9 3.95D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2901 -760.3887053322 4.98D-11 2.23D-08 3.74D-08246554.2 9.59D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2902 -760.3887053314 7.71D-10 9.18D-08 3.74D-08246648.9 3.99D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2903 -760.3887053321 -6.91D-10 1.18D-08 3.74D-08246742.9 5.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2904 -760.3887053322 -1.16D-10 9.21D-08 3.74D-08246831.6 3.96D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2905 -760.3887053323 -4.05D-11 3.57D-08 3.74D-08246918.4 1.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2906 -760.3887053314 8.88D-10 8.13D-08 3.74D-08247000.3 3.57D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2907 -760.3887053322 -8.02D-10 3.03D-08 3.74D-08247086.1 1.31D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2908 -760.3887053323 -9.06D-11 7.49D-08 3.74D-08247178.3 3.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2909 -760.3887053322 1.29D-10 9.33D-09 3.74D-08247264.3 4.00D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2910 -760.3887053315 6.50D-10 9.26D-08 3.74D-08247350.2 4.01D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2911 -760.3887053321 -6.17D-10 2.50D-09 3.74D-08247434.0 1.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2912 -760.3887053323 -1.84D-10 9.28D-08 3.74D-08247518.3 4.00D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2913 -760.3887053322 7.41D-11 1.87D-08 3.74D-08247605.0 8.04D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2914 -760.3887053315 7.59D-10 9.30D-08 3.74D-08247681.8 4.03D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2915 -760.3887053322 -6.85D-10 9.79D-09 3.74D-08247766.1 4.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2916 -760.3887053323 -1.30D-10 9.32D-08 3.74D-08247850.0 4.01D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2917 -760.3887053323 -1.75D-11 3.13D-08 3.74D-08247932.1 1.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2918 -760.3887053314 8.71D-10 8.33D-08 3.74D-08248016.3 3.65D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2919 -760.3887053322 -7.90D-10 2.82D-08 3.74D-08248102.7 1.22D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2920 -760.3887053323 -1.08D-10 7.63D-08 3.74D-08248193.7 3.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2921 -760.3887053322 1.51D-10 6.79D-09 3.74D-08248278.1 2.91D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2922 -760.3887053315 6.29D-10 9.38D-08 3.74D-08248358.7 4.05D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2923 -760.3887053322 -6.20D-10 5.65D-10 3.74D-08248439.7 2.43D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2924 -760.3887053324 -1.83D-10 9.40D-08 3.74D-08248523.8 4.05D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2925 -760.3887053323 8.99D-11 1.61D-08 3.74D-08248609.6 6.90D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2926 -760.3887053315 7.44D-10 9.42D-08 3.74D-08248683.5 4.08D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2927 -760.3887053322 -6.79D-10 8.14D-09 3.74D-08248767.8 3.51D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2928 -760.3887053323 -1.48D-10 9.45D-08 3.74D-08248856.6 4.06D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2929 -760.3887053323 8.30D-12 2.78D-08 3.74D-08248937.2 1.19D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2930 -760.3887053315 8.57D-10 8.48D-08 3.74D-08249019.6 3.71D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2931 -760.3887053323 -7.83D-10 2.68D-08 3.74D-08249107.3 1.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2932 -760.3887053324 -1.33D-10 7.65D-08 3.74D-08249194.2 3.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2933 -760.3887053322 1.79D-10 2.24D-09 3.74D-08249280.6 9.60D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2934 -760.3887053316 6.21D-10 9.51D-08 3.74D-08249376.3 4.10D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2935 -760.3887053322 -6.07D-10 3.39D-09 3.74D-08249458.9 1.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2936 -760.3887053324 -2.26D-10 9.53D-08 3.74D-08249554.6 4.10D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2937 -760.3887053323 1.53D-10 1.12D-08 3.74D-08249641.9 4.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2938 -760.3887053316 7.00D-10 9.55D-08 3.74D-08249734.0 4.12D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2939 -760.3887053322 -6.58D-10 4.70D-09 3.74D-08249818.8 2.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2940 -760.3887053324 -1.75D-10 9.57D-08 3.74D-08249901.3 4.11D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2941 -760.3887053324 4.83D-11 2.21D-08 3.74D-08249990.1 9.47D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2942 -760.3887053315 8.13D-10 9.59D-08 3.74D-08250076.6 4.15D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2943 -760.3887053323 -7.23D-10 1.14D-08 3.74D-08250170.1 4.93D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2944 -760.3887053324 -1.27D-10 9.61D-08 3.74D-08250256.3 4.12D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2945 -760.3887053324 -3.55D-11 3.49D-08 3.74D-08250335.1 1.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2946 -760.3887053315 9.27D-10 8.48D-08 3.74D-08250427.2 3.71D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2947 -760.3887053323 -8.41D-10 3.08D-08 3.74D-08250512.0 1.33D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2948 -760.3887053324 -9.77D-11 7.83D-08 3.74D-08250586.7 3.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2949 -760.3887053323 1.39D-10 8.42D-09 3.74D-08250678.7 3.60D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2950 -760.3887053316 6.81D-10 9.67D-08 3.74D-08250763.8 4.17D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2951 -760.3887053323 -6.52D-10 1.31D-09 3.74D-08250853.1 5.64D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2952 -760.3887053325 -1.86D-10 9.70D-08 3.74D-08250943.7 4.16D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2953 -760.3887053324 7.81D-11 1.74D-08 3.74D-08251028.8 7.44D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2954 -760.3887053316 7.80D-10 9.71D-08 3.74D-08251118.2 4.19D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2955 -760.3887053323 -7.00D-10 8.96D-09 3.74D-08251209.1 3.85D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2956 -760.3887053325 -1.53D-10 9.74D-08 3.74D-08251299.8 4.17D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2957 -760.3887053325 -7.50D-12 3.00D-08 3.74D-08251389.0 1.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2958 -760.3887053316 9.07D-10 8.70D-08 3.74D-08251478.8 3.80D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2959 -760.3887053324 -8.25D-10 2.85D-08 3.74D-08251562.9 1.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2960 -760.3887053325 -1.30D-10 7.90D-08 3.74D-08251647.7 3.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2961 -760.3887053323 1.76D-10 3.46D-09 3.74D-08251728.0 1.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2962 -760.3887053317 6.50D-10 9.80D-08 3.74D-08251807.7 4.21D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2963 -760.3887053323 -6.39D-10 2.74D-09 3.74D-08251894.7 1.17D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2964 -760.3887053325 -2.20D-10 9.82D-08 3.74D-08251982.9 4.22D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2965 -760.3887053324 1.43D-10 1.23D-08 3.74D-08252075.9 5.26D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2966 -760.3887053317 7.41D-10 9.85D-08 3.74D-08252162.5 4.24D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2967 -760.3887053324 -6.91D-10 5.22D-09 3.74D-08252247.1 2.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2968 -760.3887053325 -1.75D-10 9.87D-08 3.74D-08252334.1 4.23D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2969 -760.3887053325 4.08D-11 2.33D-08 3.74D-08252416.1 9.94D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2970 -760.3887053316 8.58D-10 9.89D-08 3.74D-08252505.5 4.27D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2971 -760.3887053324 -7.64D-10 1.20D-08 3.74D-08252595.2 5.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2972 -760.3887053325 -1.21D-10 9.91D-08 3.74D-08252688.1 4.24D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2973 -760.3887053326 -4.91D-11 3.62D-08 3.74D-08252768.8 1.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2974 -760.3887053316 9.68D-10 8.76D-08 3.74D-08252854.9 3.83D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2975 -760.3887053325 -8.70D-10 3.17D-08 3.74D-08252948.1 1.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2976 -760.3887053326 -1.02D-10 8.07D-08 3.74D-08253034.4 3.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2977 -760.3887053324 1.43D-10 8.24D-09 3.74D-08253121.7 3.51D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2978 -760.3887053317 7.05D-10 9.98D-08 3.74D-08253201.3 4.28D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2979 -760.3887053324 -6.79D-10 1.01D-09 3.74D-08253292.0 4.34D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2980 -760.3887053326 -1.92D-10 1.00D-07 3.74D-08253381.4 4.28D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2981 -760.3887053325 7.88D-11 1.72D-08 3.74D-08253468.5 7.34D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2982 -760.3887053317 8.13D-10 1.00D-07 3.74D-08253554.2 4.31D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2983 -760.3887053324 -7.36D-10 8.45D-09 3.74D-08253643.1 3.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2984 -760.3887053326 -1.52D-10 1.00D-07 3.74D-08253725.0 4.29D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2985 -760.3887053326 -3.52D-12 2.92D-08 3.74D-08253809.5 1.24D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2986 -760.3887053317 9.29D-10 8.98D-08 3.74D-08253895.1 3.91D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2987 -760.3887053325 -8.53D-10 2.87D-08 3.74D-08253981.7 1.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2988 -760.3887053326 -1.29D-10 8.17D-08 3.74D-08254069.2 3.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2989 -760.3887053325 1.88D-10 3.09D-09 3.74D-08254149.0 1.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2990 -760.3887053318 6.72D-10 1.01D-07 3.74D-08254233.1 4.33D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2991 -760.3887053324 -6.59D-10 3.24D-09 3.74D-08254320.5 1.38D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2992 -760.3887053327 -2.26D-10 1.01D-07 3.74D-08254397.8 4.34D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2993 -760.3887053325 1.38D-10 1.20D-08 3.74D-08254488.4 5.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2994 -760.3887053318 7.68D-10 1.02D-07 3.74D-08254574.0 4.36D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2995 -760.3887053325 -7.21D-10 4.74D-09 3.74D-08254657.8 2.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2996 -760.3887053327 -1.78D-10 1.02D-07 3.74D-08254740.9 4.35D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2997 -760.3887053326 4.59D-11 2.28D-08 3.74D-08254826.4 9.70D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2998 -760.3887053317 8.73D-10 1.02D-07 3.74D-08254913.1 4.39D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 2999 -760.3887053325 -7.74D-10 1.15D-08 3.74D-08254993.3 4.95D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3000 -760.3887053327 -1.40D-10 1.02D-07 3.74D-08255074.3 4.36D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3001 -760.3887053327 -3.55D-11 3.52D-08 3.74D-08255157.4 1.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3002 -760.3887053317 9.88D-10 9.06D-08 3.74D-08255241.2 3.94D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3003 -760.3887053326 -8.95D-10 3.18D-08 3.74D-08255317.4 1.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3004 -760.3887053327 -1.11D-10 8.32D-08 3.74D-08255396.1 3.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3005 -760.3887053326 1.54D-10 6.83D-09 3.74D-08255478.7 2.90D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3006 -760.3887053318 7.30D-10 1.03D-07 3.74D-08255563.4 4.40D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3007 -760.3887053325 -6.98D-10 3.38D-10 3.74D-08255645.7 1.44D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3008 -760.3887053327 -2.19D-10 1.03D-07 3.74D-08255736.9 4.40D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3009 -760.3887053326 1.17D-10 1.56D-08 3.74D-08255822.4 6.65D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3010 -760.3887053318 8.16D-10 1.03D-07 3.74D-08255906.1 4.43D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3011 -760.3887053326 -7.45D-10 7.13D-09 3.74D-08255985.7 3.05D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3012 -760.3887053327 -1.73D-10 1.04D-07 3.74D-08256069.5 4.42D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3013 -760.3887053327 2.36D-11 2.69D-08 3.74D-08256153.2 1.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3014 -760.3887053318 9.36D-10 9.25D-08 3.74D-08256237.0 4.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3015 -760.3887053326 -8.72D-10 2.87D-08 3.74D-08256321.4 1.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3016 -760.3887053328 -1.51D-10 8.37D-08 3.74D-08256410.3 3.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3017 -760.3887053326 2.14D-10 2.44D-10 3.74D-08256496.8 1.04D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3018 -760.3887053319 6.79D-10 1.04D-07 3.74D-08256582.9 4.45D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3019 -760.3887053326 -6.79D-10 6.19D-09 3.74D-08256668.4 2.63D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3020 -760.3887053328 -2.43D-10 1.05D-07 3.74D-08256754.9 4.46D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3021 -760.3887053326 1.72D-10 9.09D-09 3.74D-08256838.1 3.87D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3022 -760.3887053319 7.72D-10 1.05D-07 3.74D-08256920.2 4.48D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3023 -760.3887053326 -7.34D-10 1.99D-09 3.74D-08257004.9 8.49D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3024 -760.3887053328 -1.94D-10 1.05D-07 3.74D-08257091.0 4.48D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3025 -760.3887053327 7.24D-11 1.88D-08 3.74D-08257175.6 7.98D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3026 -760.3887053319 8.77D-10 1.05D-07 3.74D-08257260.2 4.51D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3027 -760.3887053327 -7.96D-10 9.00D-09 3.74D-08257342.5 3.84D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3028 -760.3887053328 -1.51D-10 1.06D-07 3.74D-08257426.3 4.49D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3029 -760.3887053328 -1.03D-11 3.03D-08 3.74D-08257510.8 1.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3030 -760.3887053318 9.84D-10 9.45D-08 3.74D-08257597.0 4.09D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3031 -760.3887053327 -8.99D-10 2.98D-08 3.74D-08257682.9 1.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3032 -760.3887053329 -1.42D-10 8.59D-08 3.74D-08257767.6 3.67D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3033 -760.3887053327 1.98D-10 2.24D-09 3.74D-08257856.6 9.46D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3034 -760.3887053320 7.14D-10 1.06D-07 3.74D-08257939.9 4.53D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3035 -760.3887053327 -7.02D-10 4.85D-09 3.74D-08258024.6 2.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3036 -760.3887053329 -2.35D-10 1.07D-07 3.74D-08258103.5 4.54D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3037 -760.3887053327 1.56D-10 1.05D-08 3.74D-08258190.2 4.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3038 -760.3887053319 8.10D-10 1.07D-07 3.74D-08258274.3 4.56D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3039 -760.3887053327 -7.68D-10 2.98D-09 3.74D-08258363.2 1.27D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3040 -760.3887053329 -1.90D-10 1.07D-07 3.74D-08258449.7 4.55D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3041 -760.3887053328 7.12D-11 2.06D-08 3.74D-08258533.5 8.71D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3042 -760.3887053319 9.03D-10 1.07D-07 3.74D-08258621.3 4.58D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3043 -760.3887053327 -8.24D-10 9.98D-09 3.74D-08258706.2 4.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3044 -760.3887053329 -1.51D-10 1.08D-07 3.74D-08258788.9 4.56D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3045 -760.3887053329 -1.24D-11 3.24D-08 3.74D-08258873.6 1.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3046 -760.3887053319 1.03D-09 9.52D-08 3.74D-08258959.6 4.12D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3047 -760.3887053328 -9.42D-10 3.20D-08 3.74D-08259044.1 1.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3048 -760.3887053329 -1.32D-10 8.71D-08 3.74D-08259130.1 3.71D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3049 -760.3887053328 1.91D-10 3.27D-09 3.74D-08259213.2 1.38D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3050 -760.3887053320 7.37D-10 1.08D-07 3.74D-08259301.3 4.60D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3051 -760.3887053327 -7.24D-10 4.24D-09 3.74D-08259383.7 1.80D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3052 -760.3887053330 -2.47D-10 1.09D-07 3.74D-08259471.9 4.61D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3053 -760.3887053328 1.58D-10 1.14D-08 3.74D-08259559.9 4.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3054 -760.3887053320 8.32D-10 1.09D-07 3.74D-08259644.6 4.63D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3055 -760.3887053328 -7.79D-10 3.60D-09 3.74D-08259730.4 1.53D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3056 -760.3887053330 -1.97D-10 1.09D-07 3.74D-08259816.5 4.62D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3057 -760.3887053329 6.79D-11 2.18D-08 3.74D-08259901.9 9.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3058 -760.3887053320 9.35D-10 1.09D-07 3.74D-08259987.4 4.66D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3059 -760.3887053328 -8.47D-10 1.08D-08 3.74D-08260067.3 4.59D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3060 -760.3887053330 -1.53D-10 1.10D-07 3.74D-08260150.5 4.63D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3061 -760.3887053330 -2.64D-11 3.43D-08 3.74D-08260236.3 1.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3062 -760.3887053319 1.06D-09 9.68D-08 3.74D-08260319.7 4.18D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3063 -760.3887053329 -9.56D-10 3.32D-08 3.74D-08260401.4 1.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3064 -760.3887053330 -1.35D-10 8.89D-08 3.74D-08260486.3 3.78D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3065 -760.3887053328 1.92D-10 4.78D-09 3.74D-08260569.7 2.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3066 -760.3887053321 7.62D-10 1.10D-07 3.74D-08260651.0 4.68D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3067 -760.3887053328 -7.46D-10 2.91D-09 3.74D-08260742.9 1.23D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3068 -760.3887053331 -2.50D-10 1.11D-07 3.74D-08260825.4 4.69D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3069 -760.3887053329 1.50D-10 1.33D-08 3.74D-08260911.8 5.63D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3070 -760.3887053321 8.60D-10 1.11D-07 3.74D-08260995.8 4.71D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3071 -760.3887053329 -8.07D-10 4.90D-09 3.74D-08261080.3 2.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3072 -760.3887053331 -1.88D-10 1.11D-07 3.74D-08261163.1 4.70D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3073 -760.3887053330 4.43D-11 2.39D-08 3.74D-08261252.5 1.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3074 -760.3887053320 9.79D-10 1.11D-07 3.74D-08261334.8 4.74D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3075 -760.3887053329 -8.74D-10 1.18D-08 3.74D-08261419.1 5.01D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3076 -760.3887053330 -1.40D-10 1.12D-07 3.74D-08261504.2 4.71D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3077 -760.3887053331 -4.17D-11 3.62D-08 3.74D-08261586.0 1.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3078 -760.3887053320 1.09D-09 9.81D-08 3.74D-08261671.2 4.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3079 -760.3887053330 -9.96D-10 3.46D-08 3.74D-08261762.7 1.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3080 -760.3887053331 -1.24D-10 9.04D-08 3.74D-08261847.0 3.83D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3081 -760.3887053329 1.80D-10 5.37D-09 3.74D-08261929.6 2.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3082 -760.3887053321 7.97D-10 1.12D-07 3.74D-08262014.9 4.76D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3083 -760.3887053329 -7.72D-10 2.72D-09 3.74D-08262095.2 1.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3084 -760.3887053332 -2.43D-10 1.13D-07 3.74D-08262183.8 4.76D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3085 -760.3887053330 1.41D-10 1.37D-08 3.74D-08262264.9 5.78D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3086 -760.3887053321 8.94D-10 1.13D-07 3.74D-08262344.9 4.79D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3087 -760.3887053330 -8.32D-10 4.92D-09 3.74D-08262425.8 2.08D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3088 -760.3887053332 -1.92D-10 1.13D-07 3.74D-08262506.7 4.78D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3089 -760.3887053331 4.75D-11 2.39D-08 3.74D-08262585.8 1.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3090 -760.3887053321 9.94D-10 1.13D-07 3.74D-08262666.8 4.82D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3091 -760.3887053330 -8.90D-10 1.16D-08 3.74D-08262753.3 4.90D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3092 -760.3887053331 -1.44D-10 1.14D-07 3.74D-08262833.4 4.79D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3093 -760.3887053332 -4.79D-11 3.58D-08 3.74D-08262916.1 1.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3094 -760.3887053321 1.12D-09 1.00D-07 3.74D-08262997.1 4.31D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3095 -760.3887053331 -1.01D-09 3.46D-08 3.74D-08263079.7 1.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3096 -760.3887053332 -1.48D-10 9.25D-08 3.74D-08263169.8 3.91D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3097 -760.3887053330 1.94D-10 5.23D-09 3.74D-08263250.7 2.19D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3098 -760.3887053322 8.12D-10 1.15D-07 3.74D-08263331.1 4.84D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3099 -760.3887053330 -7.89D-10 3.06D-09 3.74D-08263417.0 1.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3100 -760.3887053333 -2.52D-10 1.15D-07 3.74D-08263506.1 4.84D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3101 -760.3887053331 1.48D-10 1.35D-08 3.74D-08263588.3 5.68D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3102 -760.3887053322 9.11D-10 1.15D-07 3.74D-08263683.5 4.87D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3103 -760.3887053331 -8.51D-10 4.62D-09 3.74D-08263774.7 1.95D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3104 -760.3887053333 -2.03D-10 1.15D-07 3.74D-08263857.3 4.85D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3105 -760.3887053332 5.31D-11 2.37D-08 3.74D-08263938.0 9.96D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3106 -760.3887053322 1.02D-09 1.16D-07 3.74D-08264020.7 4.90D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3107 -760.3887053331 -9.04D-10 1.14D-08 3.74D-08264101.8 4.80D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3108 -760.3887053332 -1.60D-10 1.16D-07 3.74D-08264190.8 4.87D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3109 -760.3887053333 -3.04D-11 3.55D-08 3.74D-08264279.3 1.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3110 -760.3887053321 1.13D-09 1.02D-07 3.74D-08264367.4 4.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3111 -760.3887053332 -1.03D-09 3.55D-08 3.74D-08264449.1 1.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3112 -760.3887053333 -1.43D-10 9.38D-08 3.74D-08264533.8 3.95D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3113 -760.3887053331 2.01D-10 4.05D-09 3.74D-08264615.0 1.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3114 -760.3887053323 8.26D-10 1.17D-07 3.74D-08264695.8 4.92D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3115 -760.3887053331 -8.05D-10 4.28D-09 3.74D-08264777.3 1.80D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3116 -760.3887053334 -2.66D-10 1.17D-07 3.74D-08264858.3 4.92D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3117 -760.3887053332 1.59D-10 1.24D-08 3.74D-08264939.5 5.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3118 -760.3887053323 9.24D-10 1.17D-07 3.74D-08265019.9 4.95D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3119 -760.3887053332 -8.63D-10 3.55D-09 3.74D-08265101.7 1.49D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3120 -760.3887053334 -2.17D-10 1.18D-07 3.74D-08265180.6 4.94D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3121 -760.3887053333 7.58D-11 2.25D-08 3.74D-08265262.9 9.43D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3122 -760.3887053323 1.03D-09 1.18D-07 3.74D-08265338.5 4.98D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3123 -760.3887053332 -9.20D-10 1.06D-08 3.74D-08265420.7 4.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3124 -760.3887053334 -1.72D-10 1.18D-07 3.74D-08265501.2 4.95D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3125 -760.3887053334 -2.34D-11 3.41D-08 3.74D-08265587.9 1.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3126 -760.3887053322 1.15D-09 1.04D-07 3.74D-08265670.1 4.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3127 -760.3887053333 -1.05D-09 3.53D-08 3.74D-08265749.3 1.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3128 -760.3887053334 -1.56D-10 9.52D-08 3.74D-08265832.1 4.01D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3129 -760.3887053332 2.23D-10 1.84D-09 3.74D-08265918.6 7.68D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3130 -760.3887053324 8.23D-10 1.19D-07 3.74D-08266001.6 5.00D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3131 -760.3887053332 -8.13D-10 6.62D-09 3.74D-08266084.2 2.77D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3132 -760.3887053335 -2.70D-10 1.19D-07 3.74D-08266167.0 5.01D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3133 -760.3887053333 1.78D-10 1.01D-08 3.74D-08266252.8 4.21D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3134 -760.3887053324 9.19D-10 1.20D-07 3.74D-08266333.3 5.03D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3135 -760.3887053332 -8.69D-10 1.48D-09 3.74D-08266416.3 6.21D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3136 -760.3887053335 -2.30D-10 1.20D-07 3.74D-08266501.7 5.02D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3137 -760.3887053334 1.01D-10 1.99D-08 3.74D-08266589.6 8.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3138 -760.3887053324 1.02D-09 1.20D-07 3.74D-08266670.5 5.06D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3139 -760.3887053333 -9.30D-10 8.79D-09 3.74D-08266756.1 3.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3140 -760.3887053335 -1.85D-10 1.21D-07 3.74D-08266840.3 5.04D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3141 -760.3887053335 3.07D-12 3.11D-08 3.74D-08266921.1 1.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3142 -760.3887053323 1.15D-09 1.07D-07 3.74D-08267006.6 4.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3143 -760.3887053334 -1.05D-09 3.35D-08 3.74D-08267091.4 1.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3144 -760.3887053335 -1.75D-10 9.71D-08 3.74D-08267176.5 4.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3145 -760.3887053333 2.52D-10 1.45D-09 3.74D-08267263.6 6.01D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3146 -760.3887053325 8.19D-10 1.21D-07 3.74D-08267348.4 5.08D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3147 -760.3887053333 -8.21D-10 1.03D-08 3.74D-08267431.8 4.28D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3148 -760.3887053336 -3.12D-10 1.22D-07 3.74D-08267517.1 5.10D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3149 -760.3887053334 2.40D-10 6.55D-09 3.74D-08267604.4 2.73D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3150 -760.3887053325 8.94D-10 1.22D-07 3.74D-08267689.6 5.11D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3151 -760.3887053333 -8.67D-10 1.91D-09 3.74D-08267768.9 8.00D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3152 -760.3887053336 -2.57D-10 1.22D-07 3.74D-08267856.3 5.11D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3153 -760.3887053335 1.46D-10 1.57D-08 3.74D-08267941.0 6.55D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3154 -760.3887053325 1.00D-09 1.23D-07 3.74D-08268026.4 5.14D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3155 -760.3887053334 -9.32D-10 5.58D-09 3.74D-08268110.1 2.33D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3156 -760.3887053336 -2.13D-10 1.23D-07 3.74D-08268198.4 5.13D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3157 -760.3887053335 5.83D-11 2.59D-08 3.74D-08268287.3 1.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3158 -760.3887053324 1.11D-09 1.10D-07 3.74D-08268374.0 4.66D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3159 -760.3887053335 -1.04D-09 3.11D-08 3.74D-08268457.3 1.30D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3160 -760.3887053337 -2.04D-10 9.86D-08 3.74D-08268542.1 4.13D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3161 -760.3887053334 2.96D-10 6.41D-09 3.74D-08268627.1 2.66D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3162 -760.3887053326 7.93D-10 1.24D-07 3.74D-08268717.2 5.16D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3163 -760.3887053334 -8.16D-10 1.59D-08 3.74D-08268799.8 6.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3164 -760.3887053337 -3.35D-10 1.24D-07 3.74D-08268888.2 5.19D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3165 -760.3887053335 2.78D-10 1.71D-09 3.74D-08268972.2 7.14D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3166 -760.3887053326 8.79D-10 1.24D-07 3.74D-08269056.1 5.19D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3167 -760.3887053335 -8.74D-10 7.11D-09 3.74D-08269144.4 2.96D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3168 -760.3887053337 -2.86D-10 1.25D-07 3.74D-08269228.7 5.21D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3169 -760.3887053335 2.10D-10 1.01D-08 3.74D-08269313.0 4.18D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3170 -760.3887053326 9.66D-10 1.25D-07 3.74D-08269394.9 5.22D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3171 -760.3887053335 -9.18D-10 7.86D-10 3.74D-08269478.2 3.27D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3172 -760.3887053337 -2.55D-10 1.25D-07 3.74D-08269561.2 5.22D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3173 -760.3887053336 1.17D-10 1.92D-08 3.74D-08269640.7 7.97D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3174 -760.3887053326 1.07D-09 1.26D-07 3.74D-08269729.1 5.26D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3175 -760.3887053335 -9.81D-10 7.79D-09 3.74D-08269812.5 3.25D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3176 -760.3887053337 -2.09D-10 1.26D-07 3.74D-08269892.3 5.23D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3177 -760.3887053337 3.16D-11 2.98D-08 3.74D-08269976.0 1.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3178 -760.3887053325 1.19D-09 1.12D-07 3.74D-08270066.3 4.72D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3179 -760.3887053336 -1.10D-09 3.43D-08 3.74D-08270149.7 1.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3180 -760.3887053338 -1.88D-10 1.01D-07 3.74D-08270235.3 4.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3181 -760.3887053335 2.68D-10 3.15D-09 3.74D-08270318.6 1.30D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3182 -760.3887053327 8.58D-10 1.27D-07 3.74D-08270402.0 5.28D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3183 -760.3887053336 -8.67D-10 1.24D-08 3.74D-08270490.1 5.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3184 -760.3887053339 -3.30D-10 1.27D-07 3.74D-08270574.9 5.30D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3185 -760.3887053336 2.57D-10 5.12D-09 3.74D-08270662.2 2.13D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3186 -760.3887053327 9.46D-10 1.28D-07 3.74D-08270745.4 5.31D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3187 -760.3887053336 -9.20D-10 4.00D-09 3.74D-08270832.1 1.66D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3188 -760.3887053339 -2.79D-10 1.28D-07 3.74D-08270919.0 5.32D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3189 -760.3887053337 1.69D-10 1.38D-08 3.74D-08271005.7 5.69D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3190 -760.3887053327 1.04D-09 1.28D-07 3.74D-08271090.2 5.34D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3191 -760.3887053336 -9.76D-10 3.51D-09 3.74D-08271175.9 1.45D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3192 -760.3887053339 -2.33D-10 1.29D-07 3.74D-08271262.9 5.33D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3193 -760.3887053338 7.78D-11 2.33D-08 3.74D-08271348.4 9.64D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3194 -760.3887053326 1.16D-09 1.15D-07 3.74D-08271436.2 4.84D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3195 -760.3887053337 -1.09D-09 3.07D-08 3.74D-08271526.9 1.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3196 -760.3887053340 -2.36D-10 1.03D-07 3.74D-08271610.2 4.28D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3197 -760.3887053336 3.48D-10 9.98D-09 3.74D-08271696.9 4.11D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3198 -760.3887053328 8.04D-10 1.30D-07 3.74D-08271776.8 5.36D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3199 -760.3887053337 -8.52D-10 2.09D-08 3.74D-08271865.1 8.61D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3200 -760.3887053340 -3.70D-10 1.30D-07 3.74D-08271953.0 5.40D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3201 -760.3887053337 3.42D-10 1.66D-09 3.74D-08272038.6 6.87D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3202 -760.3887053328 8.86D-10 1.30D-07 3.74D-08272126.6 5.39D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3203 -760.3887053337 -8.99D-10 1.17D-08 3.74D-08272209.0 4.81D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3204 -760.3887053340 -3.29D-10 1.31D-07 3.74D-08272300.1 5.42D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3205 -760.3887053338 2.57D-10 6.05D-09 3.74D-08272384.6 2.50D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3206 -760.3887053328 9.78D-10 1.31D-07 3.74D-08272463.2 5.43D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3207 -760.3887053337 -9.45D-10 3.53D-09 3.74D-08272547.9 1.46D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3208 -760.3887053340 -2.94D-10 1.31D-07 3.74D-08272635.9 5.43D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3209 -760.3887053339 1.66D-10 1.46D-08 3.74D-08272715.3 6.02D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3210 -760.3887053328 1.08D-09 1.32D-07 3.74D-08272801.2 5.46D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3211 -760.3887053338 -9.96D-10 3.86D-09 3.74D-08272887.9 1.59D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3212 -760.3887053340 -2.52D-10 1.32D-07 3.74D-08272970.2 5.45D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3213 -760.3887053340 8.31D-11 2.42D-08 3.74D-08273056.1 9.94D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3214 -760.3887053328 1.19D-09 1.18D-07 3.74D-08273143.2 4.95D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3215 -760.3887053339 -1.13D-09 3.17D-08 3.74D-08273225.7 1.31D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3216 -760.3887053341 -2.42D-10 1.05D-07 3.74D-08273314.5 4.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3217 -760.3887053338 3.59D-10 1.03D-08 3.74D-08273399.1 4.22D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3218 -760.3887053329 8.36D-10 1.33D-07 3.74D-08273481.1 5.48D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3219 -760.3887053338 -8.86D-10 2.18D-08 3.74D-08273569.3 8.94D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3220 -760.3887053342 -3.85D-10 1.33D-07 3.74D-08273650.1 5.52D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3221 -760.3887053339 3.60D-10 2.04D-09 3.74D-08273735.7 8.40D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3222 -760.3887053329 9.16D-10 1.34D-07 3.74D-08273818.3 5.51D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3223 -760.3887053339 -9.25D-10 1.26D-08 3.74D-08273902.0 5.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3224 -760.3887053342 -3.58D-10 1.34D-07 3.74D-08273985.9 5.54D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3225 -760.3887053339 2.85D-10 5.61D-09 3.74D-08274070.0 2.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3226 -760.3887053329 1.00D-09 1.34D-07 3.74D-08274154.9 5.54D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3227 -760.3887053339 -9.80D-10 4.27D-09 3.74D-08274238.5 1.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3228 -760.3887053342 -2.96D-10 1.35D-07 3.74D-08274320.1 5.55D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3229 -760.3887053340 1.75D-10 1.40D-08 3.74D-08274403.4 5.76D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3230 -760.3887053329 1.12D-09 1.35D-07 3.74D-08274489.5 5.58D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3231 -760.3887053340 -1.04D-09 3.06D-09 3.74D-08274572.4 1.26D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3232 -760.3887053342 -2.63D-10 1.36D-07 3.74D-08274652.7 5.57D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3233 -760.3887053341 9.27D-11 2.34D-08 3.74D-08274733.0 9.58D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3234 -760.3887053329 1.24D-09 1.21D-07 3.74D-08274817.0 5.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3235 -760.3887053341 -1.16D-09 3.13D-08 3.74D-08274897.2 1.29D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3236 -760.3887053343 -2.63D-10 1.08D-07 3.74D-08274978.3 4.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3237 -760.3887053339 3.93D-10 1.24D-08 3.74D-08275059.9 5.07D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3238 -760.3887053331 8.43D-10 1.37D-07 3.74D-08275141.5 5.60D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3239 -760.3887053340 -9.04D-10 2.49D-08 3.74D-08275224.9 1.02D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3240 -760.3887053345 -5.64D-10 1.11D-07 3.74D-08275308.0 4.67D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3241 -760.3887053337 8.17D-10 4.21D-08 3.74D-08275395.0 1.73D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3242 -760.3887053332 5.38D-10 1.08D-07 3.74D-08275480.1 4.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3243 -760.3887053341 -8.73D-10 1.14D-08 3.74D-08275563.1 4.66D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3244 -760.3887053343 -2.26D-10 1.38D-07 3.74D-08275638.6 5.63D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3245 -760.3887053343 -6.82D-13 3.42D-08 3.74D-08275722.2 1.39D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3246 -760.3887053329 1.36D-09 1.21D-07 3.74D-08275805.9 5.07D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3247 -760.3887053342 -1.25D-09 3.86D-08 3.74D-08275891.2 1.59D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3248 -760.3887053344 -1.99D-10 1.11D-07 3.74D-08275976.1 4.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3249 -760.3887053341 2.87D-10 2.58D-09 3.74D-08276060.2 1.05D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3250 -760.3887053331 9.60D-10 1.39D-07 3.74D-08276144.9 5.68D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3251 -760.3887053341 -9.62D-10 1.34D-08 3.74D-08276227.4 5.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3252 -760.3887053345 -3.61D-10 1.39D-07 3.74D-08276311.0 5.71D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3253 -760.3887053342 2.80D-10 5.27D-09 3.74D-08276395.9 2.16D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3254 -760.3887053331 1.05D-09 1.39D-07 3.74D-08276474.0 5.72D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3255 -760.3887053342 -1.03D-09 5.26D-09 3.74D-08276557.1 2.15D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3256 -760.3887053345 -3.13D-10 1.40D-07 3.74D-08276639.9 5.73D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3257 -760.3887053343 1.97D-10 1.34D-08 3.74D-08276727.2 5.48D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3258 -760.3887053331 1.16D-09 1.40D-07 3.74D-08276804.2 5.75D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3259 -760.3887053342 -1.09D-09 2.18D-09 3.74D-08276890.8 8.90D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3260 -760.3887053345 -2.73D-10 1.41D-07 3.74D-08276979.1 5.74D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3261 -760.3887053344 1.15D-10 2.28D-08 3.74D-08277064.5 9.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3262 -760.3887053331 1.27D-09 1.26D-07 3.74D-08277148.9 5.21D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3263 -760.3887053343 -1.22D-09 3.23D-08 3.74D-08277229.5 1.32D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3264 -760.3887053346 -2.72D-10 1.12D-07 3.74D-08277312.7 4.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3265 -760.3887053342 4.14D-10 1.39D-08 3.74D-08277395.6 5.63D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3266 -760.3887053333 8.76D-10 1.42D-07 3.74D-08277480.7 5.77D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3267 -760.3887053342 -9.41D-10 2.74D-08 3.74D-08277562.1 1.11D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3268 -760.3887053348 -6.00D-10 1.15D-07 3.74D-08277651.0 4.82D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3269 -760.3887053340 8.74D-10 4.45D-08 3.74D-08277736.3 1.82D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3270 -760.3887053334 5.52D-10 1.12D-07 3.74D-08277821.9 4.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3271 -760.3887053343 -9.06D-10 1.04D-08 3.74D-08277905.1 4.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3272 -760.3887053346 -2.43D-10 1.43D-07 3.74D-08277989.3 5.81D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3273 -760.3887053345 2.24D-11 3.30D-08 3.74D-08278071.8 1.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3274 -760.3887053331 1.40D-09 1.26D-07 3.74D-08278156.5 5.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3275 -760.3887053344 -1.30D-09 3.89D-08 3.74D-08278248.5 1.59D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3276 -760.3887053347 -2.21D-10 1.15D-07 3.74D-08278331.5 4.70D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3277 -760.3887053343 3.24D-10 4.48D-09 3.74D-08278422.6 1.81D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3278 -760.3887053333 1.00D-09 1.44D-07 3.74D-08278511.1 5.86D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3279 -760.3887053344 -1.02D-09 1.60D-08 3.74D-08278589.6 6.51D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3280 -760.3887053347 -3.89D-10 1.44D-07 3.74D-08278673.8 5.89D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3281 -760.3887053344 3.14D-10 3.50D-09 3.74D-08278756.5 1.42D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3282 -760.3887053333 1.09D-09 1.45D-07 3.74D-08278841.3 5.89D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3283 -760.3887053344 -1.06D-09 7.55D-09 3.74D-08278926.7 3.06D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3284 -760.3887053347 -3.47D-10 1.45D-07 3.74D-08279007.2 5.91D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3285 -760.3887053345 2.27D-10 1.16D-08 3.74D-08279094.3 4.70D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3286 -760.3887053333 1.19D-09 1.46D-07 3.74D-08279175.7 5.93D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3287 -760.3887053345 -1.13D-09 8.80D-12 3.74D-08279260.8 3.60D-13 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3288 -760.3887053348 -3.05D-10 1.46D-07 3.74D-08279346.5 5.93D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3289 -760.3887053346 1.50D-10 2.05D-08 3.74D-08279431.3 8.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3290 -760.3887053333 1.29D-09 1.46D-07 3.74D-08279512.5 5.97D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3291 -760.3887053345 -1.19D-09 7.11D-09 3.74D-08279598.7 2.89D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3292 -760.3887053348 -2.52D-10 1.47D-07 3.74D-08279681.0 5.94D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3293 -760.3887053347 5.26D-11 3.05D-08 3.74D-08279763.3 1.23D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3294 -760.3887053333 1.42D-09 1.30D-07 3.74D-08279849.0 5.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3295 -760.3887053346 -1.32D-09 3.81D-08 3.74D-08279933.5 1.55D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3296 -760.3887053349 -2.56D-10 1.17D-07 3.74D-08280016.2 4.79D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3297 -760.3887053345 3.69D-10 8.07D-09 3.74D-08280100.6 3.24D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3298 -760.3887053335 9.95D-10 1.48D-07 3.74D-08280187.3 5.99D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3299 -760.3887053345 -1.03D-09 2.06D-08 3.74D-08280272.5 8.31D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3300 -760.3887053350 -4.18D-10 1.48D-07 3.74D-08280354.8 6.03D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3301 -760.3887053346 3.71D-10 6.65D-11 3.74D-08280439.2 2.69D-12 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3302 -760.3887053335 1.08D-09 1.49D-07 3.74D-08280528.0 6.02D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3303 -760.3887053346 -1.08D-09 1.21D-08 3.74D-08280611.8 4.88D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3304 -760.3887053350 -3.95D-10 1.49D-07 3.74D-08280694.1 6.05D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3305 -760.3887053347 2.97D-10 7.50D-09 3.74D-08280770.7 3.03D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3306 -760.3887053335 1.17D-09 1.50D-07 3.74D-08280854.7 6.06D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3307 -760.3887053346 -1.13D-09 4.16D-09 3.74D-08280943.5 1.68D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3308 -760.3887053350 -3.43D-10 1.50D-07 3.74D-08281026.4 6.07D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3309 -760.3887053348 2.05D-10 1.58D-08 3.74D-08281102.1 6.36D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3310 -760.3887053335 1.27D-09 1.50D-07 3.74D-08281188.5 6.10D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3311 -760.3887053347 -1.19D-09 2.97D-09 3.74D-08281272.7 1.20D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3312 -760.3887053350 -3.03D-10 1.51D-07 3.74D-08281368.9 6.08D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3313 -760.3887053349 1.17D-10 2.48D-08 3.74D-08281453.3 9.95D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3314 -760.3887053335 1.40D-09 1.35D-07 3.74D-08281537.1 5.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3315 -760.3887053348 -1.33D-09 3.45D-08 3.74D-08281618.8 1.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3316 -760.3887053351 -2.97D-10 1.20D-07 3.74D-08281700.3 4.88D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3317 -760.3887053347 4.56D-10 1.49D-08 3.74D-08281782.6 5.98D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3318 -760.3887053337 9.52D-10 1.52D-07 3.74D-08281871.2 6.12D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3319 -760.3887053347 -1.03D-09 3.01D-08 3.74D-08281955.6 1.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3320 -760.3887053354 -6.55D-10 1.25D-07 3.74D-08282039.8 5.15D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3321 -760.3887053345 9.39D-10 4.70D-08 3.74D-08282118.4 1.89D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3322 -760.3887053338 6.15D-10 1.21D-07 3.74D-08282203.8 4.89D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3323 -760.3887053348 -9.98D-10 1.11D-08 3.74D-08282291.2 4.41D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3324 -760.3887053351 -2.61D-10 1.53D-07 3.74D-08282373.8 6.16D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3325 -760.3887053351 2.51D-11 3.49D-08 3.74D-08282454.2 1.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3326 -760.3887053335 1.53D-09 1.35D-07 3.74D-08282544.1 5.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3327 -760.3887053350 -1.42D-09 4.21D-08 3.74D-08282635.3 1.70D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3328 -760.3887053352 -2.43D-10 1.23D-07 3.74D-08282724.1 4.97D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3329 -760.3887053349 3.57D-10 5.99D-09 3.74D-08282811.3 2.39D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3330 -760.3887053338 1.08D-09 1.55D-07 3.74D-08282892.4 6.21D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3331 -760.3887053349 -1.10D-09 1.91D-08 3.74D-08282977.4 7.63D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3332 -760.3887053353 -4.40D-10 1.55D-07 3.74D-08283063.7 6.25D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3333 -760.3887053349 3.75D-10 1.82D-09 3.74D-08283151.7 7.29D-11 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3334 -760.3887053338 1.16D-09 1.56D-07 3.74D-08283240.5 6.25D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3335 -760.3887053349 -1.16D-09 1.07D-08 3.74D-08283324.4 4.29D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3336 -760.3887053353 -3.96D-10 1.56D-07 3.74D-08283402.4 6.27D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3337 -760.3887053350 2.88D-10 7.94D-09 3.74D-08283482.3 3.32D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3338 -760.3887053339 1.16D-09 1.56D-07 3.74D-08283567.5 6.60D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3339 -760.3887053350 -1.14D-09 1.59D-08 3.74D-08283658.1 6.82D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3340 -760.3887053351 -8.91D-11 1.57D-07 3.74D-08283747.2 6.61D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3341 -760.3887053353 -2.08D-10 5.25D-08 3.74D-08283831.1 2.16D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3342 -760.3887053338 1.47D-09 1.37D-07 3.74D-08283916.9 6.14D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3343 -760.3887053351 -1.30D-09 5.43D-08 3.74D-08284005.3 2.27D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3344 -760.3887053353 -1.93D-10 1.07D-07 3.74D-08284090.5 4.69D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3345 -760.3887053349 4.76D-10 3.05D-08 3.74D-08284174.6 1.26D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3346 -760.3887053341 7.47D-10 7.48D-08 3.74D-08284257.6 4.08D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3347 -760.3887053353 -1.18D-09 1.01D-07 3.74D-08284343.6 4.11D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3348 -760.3887053395 -4.21D-09 1.46D-06 3.74D-08284431.5 5.84D-08 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3349 -760.3887053399 -3.69D-10 3.85D-06 3.74D-08284519.2 1.51D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3350 -760.3887051582 1.82D-07 3.55D-05 3.74D-08284605.5 1.39D-06 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3351 -760.3887053350 -1.77D-07 7.70D-09 3.74D-08284693.4 2.68D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3352 -760.3887054620 -1.27D-07 7.85D-08 3.74D-08284779.0 3.18D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3353 -760.3887053750 8.69D-08 5.51D-08 3.74D-08284867.7 2.92D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3354 -760.3887053584 1.67D-08 5.56D-08 3.74D-08284949.5 2.26D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3355 -760.3887053285 2.99D-08 1.41D-08 3.74D-08285031.3 5.62D-10 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3356 -760.3887053529 -2.45D-08 7.38D-08 3.74D-08285116.2 2.93D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3357 -760.3887053065 4.64D-08 1.75D-07 3.74D-08285202.9 6.98D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3358 -760.3887053107 -4.19D-09 4.26D-07 3.74D-08285291.9 1.71D-08 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3359 -760.3887052910 1.98D-08 1.36D-06 3.74D-08285375.8 5.45D-08 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3360 -760.3887052383 5.27D-08 7.51D-06 3.74D-08285463.0 3.01D-07 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3361 -760.3887054966 -2.58D-07 1.06D-05 3.74D-08285550.0 4.26D-07 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3362 -760.3887053682 1.28D-07 1.97D-07 3.74D-08285631.7 7.30D-09 3.77D-08 sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3363 -760.3887053353 3.28D-08 2.84D-08 3.74D-08285722.3 1.20D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3364 -760.3887053353 8.78D-11 3.43D-08 3.74D-08285798.4 1.33D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3365 -760.3887053331 2.18D-09 3.43D-08 3.74D-08285882.4 1.34D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3366 -760.3887053318 1.29D-09 3.44D-08 3.74D-08285964.7 1.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3367 -760.3887053312 5.63D-10 3.45D-08 3.74D-08286053.7 1.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3368 -760.3887053308 4.18D-10 3.46D-08 3.74D-08286136.9 1.35D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3369 -760.3887053307 1.16D-10 3.47D-08 3.74D-08286222.3 1.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3370 -760.3887053305 1.68D-10 3.48D-08 3.74D-08286304.3 1.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3371 -760.3887053305 5.00D-12 3.49D-08 3.74D-08286388.2 1.36D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3372 -760.3887053304 8.14D-11 3.51D-08 3.74D-08286470.8 1.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3373 -760.3887053305 -2.82D-11 3.52D-08 3.74D-08286563.7 1.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3374 -760.3887053304 5.54D-11 3.53D-08 3.74D-08286648.4 1.37D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3375 -760.3887053304 -3.76D-11 3.54D-08 3.74D-08286740.3 1.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3376 -760.3887053304 3.54D-11 3.55D-08 3.74D-08286825.2 1.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3377 -760.3887053304 -3.30D-11 3.56D-08 3.74D-08286914.5 1.38D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3378 -760.3887053304 3.02D-11 3.57D-08 3.74D-08286996.6 1.39D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3379 -760.3887053304 -3.08D-11 3.58D-08 3.74D-08287082.7 1.39D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3380 -760.3887053304 2.86D-11 3.59D-08 3.74D-08287166.5 1.39D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3381 -760.3887053304 -2.50D-11 3.60D-08 3.74D-08287252.0 1.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3382 -760.3887053304 1.76D-11 3.61D-08 3.74D-08287334.6 1.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3383 -760.3887053304 -2.40D-11 3.63D-08 3.74D-08287427.4 1.40D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3384 -760.3887053304 2.01D-11 3.64D-08 3.74D-08287505.8 1.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3385 -760.3887053304 -1.59D-11 3.65D-08 3.74D-08287590.8 1.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3386 -760.3887053304 1.06D-11 3.66D-08 3.74D-08287674.6 1.41D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3387 -760.3887053304 -9.09D-12 3.67D-08 3.74D-08287751.5 1.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3388 -760.3887053304 8.41D-12 3.68D-08 3.74D-08287834.0 1.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3389 -760.3887053304 -1.58D-11 3.69D-08 3.74D-08287916.8 1.42D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3390 -760.3887053304 1.56D-11 3.71D-08 3.74D-08288003.6 1.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3391 -760.3887053304 -1.17D-11 3.72D-08 3.74D-08288087.5 1.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3392 -760.3887053304 -1.36D-12 3.73D-08 3.74D-08288169.3 1.43D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3393 -760.3887053304 -1.71D-12 3.74D-08 3.74D-08288253.2 1.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3394 -760.3887053304 4.32D-12 3.75D-08 3.74D-08288339.8 1.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3395 -760.3887053304 -3.52D-12 3.77D-08 3.74D-08288424.1 1.44D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3396 -760.3887053304 -1.93D-12 3.78D-08 3.74D-08288510.0 1.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3397 -760.3887053304 -3.18D-12 3.79D-08 3.74D-08288593.9 1.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3398 -760.3887053304 -3.41D-13 3.80D-08 3.74D-08288677.1 1.45D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3399 -760.3887053304 3.87D-12 3.81D-08 3.74D-08288760.4 1.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3400 -760.3887053304 -1.02D-11 3.83D-08 3.74D-08288845.5 1.46D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3401 -760.3887053304 4.66D-12 3.84D-08 3.74D-08288928.5 1.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3402 -760.3887053304 -2.50D-12 3.85D-08 3.74D-08289012.4 1.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3403 -760.3887053304 2.61D-12 3.86D-08 3.74D-08289097.3 1.47D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3404 -760.3887053304 7.96D-13 3.88D-08 3.74D-08289184.0 1.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3405 -760.3887053304 -7.62D-12 3.89D-08 3.74D-08289270.1 1.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3406 -760.3887053304 1.82D-12 3.90D-08 3.74D-08289354.0 1.48D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3407 -760.3887053304 -3.41D-12 3.91D-08 3.74D-08289434.5 1.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3408 -760.3887053304 2.05D-12 3.93D-08 3.74D-08289522.3 1.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3409 -760.3887053305 -1.01D-11 3.94D-08 3.74D-08289607.5 1.49D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3410 -760.3887053305 -7.96D-13 3.95D-08 3.74D-08289690.6 1.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3411 -760.3887053305 3.75D-12 3.96D-08 3.74D-08289774.8 1.50D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3412 -760.3887053305 -1.93D-12 3.98D-08 3.74D-08289860.0 1.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3413 -760.3887053305 -2.39D-12 3.99D-08 3.74D-08289943.0 1.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3414 -760.3887053305 -3.87D-12 4.00D-08 3.74D-08290027.0 1.51D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3415 -760.3887053305 -5.23D-12 4.02D-08 3.74D-08290113.4 1.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3416 -760.3887053305 4.09D-12 4.03D-08 3.74D-08290199.2 1.52D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3417 -760.3887053305 -5.68D-12 4.04D-08 3.74D-08290283.9 1.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3418 -760.3887053305 4.43D-12 4.06D-08 3.74D-08290373.1 1.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3419 -760.3887053305 -9.09D-12 4.07D-08 3.74D-08290458.1 1.53D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3420 -760.3887053305 3.52D-12 4.08D-08 3.74D-08290541.3 1.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3421 -760.3887053305 -5.91D-12 4.10D-08 3.74D-08290624.8 1.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3422 -760.3887053305 3.52D-12 4.11D-08 3.74D-08290708.9 1.54D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3423 -760.3887053305 -3.41D-12 4.12D-08 3.74D-08290791.7 1.55D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3424 -760.3887053305 1.59D-12 4.14D-08 3.74D-08290873.8 1.55D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3425 -760.3887053305 1.59D-12 4.15D-08 3.74D-08290959.4 1.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3426 -760.3887053305 -6.71D-12 4.17D-08 3.74D-08291047.1 1.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3427 -760.3887053305 -3.18D-12 4.18D-08 3.74D-08291126.0 1.56D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3428 -760.3887053305 -3.41D-13 4.19D-08 3.74D-08291212.8 1.57D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3429 -760.3887053305 -5.68D-13 4.21D-08 3.74D-08291300.8 1.57D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3430 -760.3887053305 -7.39D-12 4.22D-08 3.74D-08291383.8 1.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3431 -760.3887053305 -4.89D-12 4.24D-08 3.74D-08291469.2 1.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3432 -760.3887053305 1.36D-12 4.25D-08 3.74D-08291554.3 1.58D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3433 -760.3887053305 6.37D-12 4.26D-08 3.74D-08291634.6 1.59D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3434 -760.3887053305 -3.87D-12 4.28D-08 3.74D-08291716.4 1.59D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3435 -760.3887053305 5.46D-12 4.29D-08 3.74D-08291801.9 1.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3436 -760.3887053305 -1.49D-11 4.31D-08 3.74D-08291883.7 1.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3437 -760.3887053305 4.21D-12 4.32D-08 3.74D-08291980.1 1.60D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3438 -760.3887053305 -7.96D-13 4.34D-08 3.74D-08292064.3 1.61D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 d= 0,ls=0.0,diis 3439 -760.3887053305 -2.27D-13 4.35D-08 3.74D-08292153.2 1.61D-09 3.77D-08 Singularity in Pulay matrix. Error and Fock matrices removed. sigma= 0.10D+00 eFermi= -0.34537 T*S= -8.22E-02 nel(1)= 11.00 nel(2)= 9.00 1, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 46.506000 4 C s 159 -33.873887 6 C s 130 -19.301701 5 C s 131 17.228428 5 C px 198 17.143863 8 C s 162 11.512785 6 C pz 102 10.263353 4 C px 43 -9.632573 2 C s 285 6.903282 11 N s 132 -6.553688 5 C py Vector 74 Occ=0.000000D+00 E= 2.121175D-01 MO Center= 1.1D+00, -6.6D-03, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.779521 4 C s 43 -28.397831 2 C s 198 -26.935667 8 C s 130 13.274701 5 C s 161 -10.873058 6 C py 132 -9.656355 5 C py 162 9.479461 6 C pz 104 8.858546 4 C pz 285 8.610841 11 N s 200 -6.517629 8 C py Vector 75 Occ=0.000000D+00 E= 2.183261D-01 MO Center= 1.1D+00, -2.7D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 20.944639 8 C s 101 14.506931 4 C s 285 -9.327316 11 N s 160 7.701256 6 C px 162 7.554326 6 C pz 178 -7.476041 7 H s 155 6.179708 6 C s 43 -5.534580 2 C s 159 -5.375416 6 C s 200 5.321725 8 C py Vector 76 Occ=0.000000D+00 E= 2.273257D-01 MO Center= 3.8D-01, 4.8D-02, 7.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.722561 2 C s 198 -8.587193 8 C s 161 -7.536562 6 C py 162 -4.853871 6 C pz 304 -4.278425 12 H s 199 -4.242017 8 C px 285 4.209402 11 N s 14 -4.087356 1 O s 159 -4.061523 6 C s 324 3.842436 14 H s Vector 77 Occ=0.000000D+00 E= 2.349415D-01 MO Center= -3.2D-01, -5.7D-01, 3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.499465 8 C s 130 -11.456064 5 C s 159 -9.336112 6 C s 161 7.174969 6 C py 43 6.527047 2 C s 133 -4.608591 5 C pz 194 -3.447699 8 C s 200 3.267408 8 C py 160 3.109071 6 C px 126 2.795110 5 C s Vector 78 Occ=0.000000D+00 E= 2.420290D-01 MO Center= -7.1D-02, 5.7D-01, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.296327 4 C s 198 -9.931354 8 C s 43 -9.572683 2 C s 104 7.132030 4 C pz 130 7.094250 5 C s 132 -6.820321 5 C py 133 -6.637440 5 C pz 334 4.636690 15 H s 344 -4.128863 16 H s 343 -3.961320 16 H s Vector 79 Occ=0.000000D+00 E= 2.458886D-01 MO Center= -4.5D-01, -7.7D-01, 4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.765410 4 C s 43 -8.626979 2 C s 159 -5.821224 6 C s 39 -5.093441 2 C s 194 4.655923 8 C s 14 4.128084 1 O s 131 3.794531 5 C px 285 -3.462957 11 N s 227 -3.082867 9 O s 198 2.748786 8 C s Vector 80 Occ=0.000000D+00 E= 2.535481D-01 MO Center= -3.4D-01, 3.1D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.401870 2 C s 198 -14.400224 8 C s 101 -9.965291 4 C s 161 -9.062151 6 C py 104 -5.948920 4 C pz 285 5.612574 11 N s 133 5.032168 5 C pz 46 -4.587493 2 C pz 103 -3.951117 4 C py 131 3.739182 5 C px Vector 81 Occ=0.000000D+00 E= 2.622402D-01 MO Center= -6.0D-02, 8.7D-01, 5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 37.385727 2 C s 101 -20.858223 4 C s 104 -9.807740 4 C pz 159 7.295129 6 C s 131 7.043665 5 C px 46 -6.805156 2 C pz 344 -6.259042 16 H s 44 5.701663 2 C px 178 -5.261978 7 H s 14 -5.055783 1 O s Vector 82 Occ=0.000000D+00 E= 2.659296D-01 MO Center= 3.0D-01, 5.8D-01, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 18.335755 5 C s 159 18.303404 6 C s 43 -14.404272 2 C s 198 -11.025501 8 C s 285 -8.533982 11 N s 102 -7.580361 4 C px 131 -6.970193 5 C px 103 6.925853 4 C py 101 -6.298090 4 C s 126 -5.034596 5 C s Vector 83 Occ=0.000000D+00 E= 2.723944D-01 MO Center= 9.0D-01, -7.7D-01, -4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.183228 4 C s 159 -10.734007 6 C s 285 9.992691 11 N s 178 6.114156 7 H s 130 -5.821685 5 C s 160 -5.487422 6 C px 131 4.558888 5 C px 133 3.853206 5 C pz 132 3.814710 5 C py 334 -3.584967 15 H s Vector 84 Occ=0.000000D+00 E= 2.838812D-01 MO Center= 2.3D-01, -6.9D-01, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 32.257574 4 C s 159 -22.534594 6 C s 43 -18.626063 2 C s 198 14.042815 8 C s 130 -10.823425 5 C s 162 8.511841 6 C pz 104 8.323112 4 C pz 161 7.695180 6 C py 131 6.499916 5 C px 285 5.898236 11 N s Vector 85 Occ=0.000000D+00 E= 2.920598D-01 MO Center= 2.7D-01, -2.7D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.815377 8 C s 159 -23.633741 6 C s 130 -20.480309 5 C s 101 19.040111 4 C s 285 12.944009 11 N s 162 11.848232 6 C pz 160 -9.376597 6 C px 161 8.131326 6 C py 178 -7.520285 7 H s 43 -7.385470 2 C s Vector 86 Occ=0.000000D+00 E= 2.947745D-01 MO Center= -3.4D-01, 5.6D-02, 7.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.967491 4 C s 159 -31.941163 6 C s 198 22.506425 8 C s 130 -19.724670 5 C s 43 -9.654664 2 C s 131 6.528602 5 C px 200 6.349938 8 C py 285 6.214059 11 N s 102 5.390413 4 C px 161 4.627872 6 C py Vector 87 Occ=0.000000D+00 E= 3.009001D-01 MO Center= -1.1D-01, -4.8D-01, -5.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.598328 4 C s 43 -13.961647 2 C s 160 -9.516152 6 C px 285 8.709529 11 N s 159 -8.562281 6 C s 162 6.693182 6 C pz 103 6.632495 4 C py 131 5.623231 5 C px 324 5.530581 14 H s 132 -5.349191 5 C py Vector 88 Occ=0.000000D+00 E= 3.069530D-01 MO Center= 5.4D-01, -1.1D+00, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.675441 11 N s 131 -3.851216 5 C px 200 -3.750245 8 C py 353 -3.720068 17 H s 363 -3.405147 18 H s 101 -3.354298 4 C s 43 3.308943 2 C s 103 -2.456309 4 C py 198 -2.350806 8 C s 155 -2.228592 6 C s Vector 89 Occ=0.000000D+00 E= 3.111808D-01 MO Center= -3.5D-01, -6.2D-01, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.056808 4 C s 159 -13.145387 6 C s 198 12.171625 8 C s 43 -7.681470 2 C s 160 6.676082 6 C px 161 6.224372 6 C py 103 -6.003747 4 C py 130 -6.015684 5 C s 285 -5.943571 11 N s 303 5.537177 12 H s Vector 90 Occ=0.000000D+00 E= 3.163716D-01 MO Center= -1.1D+00, -2.3D-01, 5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.758459 4 C s 43 -10.434476 2 C s 159 -9.532987 6 C s 160 7.432412 6 C px 130 -4.719144 5 C s 198 4.267368 8 C s 324 -4.046801 14 H s 14 3.991688 1 O s 39 -3.948971 2 C s 304 3.874168 12 H s Vector 91 Occ=0.000000D+00 E= 3.221223D-01 MO Center= -3.5D-01, -1.2D-01, 1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.745785 4 C s 198 -8.046453 8 C s 162 7.726986 6 C pz 43 -7.684221 2 C s 159 -6.939040 6 C s 103 -4.517529 4 C py 324 -4.377346 14 H s 161 -4.302703 6 C py 256 3.814111 10 O s 45 3.696304 2 C py Vector 92 Occ=0.000000D+00 E= 3.290811D-01 MO Center= -2.2D-01, 2.3D-01, 6.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.373654 4 C s 43 -16.222913 2 C s 162 11.026420 6 C pz 160 -9.522560 6 C px 159 -9.383369 6 C s 303 6.693065 12 H s 198 6.052092 8 C s 256 5.258255 10 O s 131 4.694784 5 C px 14 -4.649680 1 O s Vector 93 Occ=0.000000D+00 E= 3.315089D-01 MO Center= -7.3D-02, 9.7D-01, 3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 32.536833 4 C s 43 -20.485781 2 C s 159 -10.295511 6 C s 104 5.576942 4 C pz 103 -4.554329 4 C py 46 4.515334 2 C pz 334 -4.246085 15 H s 131 4.104191 5 C px 130 3.628156 5 C s 45 3.577948 2 C py Vector 94 Occ=0.000000D+00 E= 3.406640D-01 MO Center= -8.8D-01, -5.5D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 10.330204 8 C s 43 -8.442189 2 C s 103 7.497206 4 C py 161 7.481206 6 C py 102 -6.956255 4 C px 101 -6.123104 4 C s 314 -6.063519 13 H s 160 -4.561765 6 C px 131 -4.533216 5 C px 201 4.250385 8 C pz Vector 95 Occ=0.000000D+00 E= 3.429706D-01 MO Center= -8.5D-01, -2.8D-01, 4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.153590 4 C s 198 17.964061 8 C s 159 -17.310448 6 C s 130 -11.395122 5 C s 160 7.094862 6 C px 161 6.034230 6 C py 285 -5.413510 11 N s 256 -3.953139 10 O s 102 3.925304 4 C px 103 3.852153 4 C py Vector 96 Occ=0.000000D+00 E= 3.568999D-01 MO Center= -9.3D-01, 9.9D-01, 3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.433561 4 C s 285 7.098981 11 N s 178 5.897982 7 H s 162 -5.376900 6 C pz 46 -4.984772 2 C pz 160 -4.891424 6 C px 43 4.821902 2 C s 131 4.810797 5 C px 102 4.575584 4 C px 227 -4.294499 9 O s Vector 97 Occ=0.000000D+00 E= 3.651694D-01 MO Center= -7.8D-01, 5.3D-01, 8.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 14.225202 11 N s 43 13.750321 2 C s 101 -10.682705 4 C s 160 -6.148242 6 C px 130 -5.258270 5 C s 104 -4.943860 4 C pz 103 4.471317 4 C py 303 4.449578 12 H s 72 -3.982613 3 O s 131 3.819796 5 C px Vector 98 Occ=0.000000D+00 E= 3.781159D-01 MO Center= -2.1D-01, 6.9D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 34.270261 5 C s 198 -26.522078 8 C s 159 23.738348 6 C s 43 -20.231281 2 C s 101 17.785737 4 C s 161 -9.499933 6 C py 285 -7.435623 11 N s 46 7.177201 2 C pz 178 -7.059458 7 H s 177 -6.621189 7 H s Vector 99 Occ=0.000000D+00 E= 3.834726D-01 MO Center= -2.4D-01, 1.2D+00, -6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.703602 2 C s 130 -9.413789 5 C s 159 -9.281994 6 C s 72 -7.093926 3 O s 285 -6.633635 11 N s 102 5.322640 4 C px 131 5.015054 5 C px 324 4.293361 14 H s 46 -4.107076 2 C pz 162 4.068085 6 C pz Vector 100 Occ=0.000000D+00 E= 3.938579D-01 MO Center= 6.3D-01, -5.6D-01, -7.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 45.576624 4 C s 159 -24.849119 6 C s 198 -16.001242 8 C s 256 14.862696 10 O s 131 13.229049 5 C px 102 10.983546 4 C px 285 11.031829 11 N s 162 8.735318 6 C pz 132 -8.284809 5 C py 130 -7.532100 5 C s Vector 101 Occ=0.000000D+00 E= 4.030937D-01 MO Center= -5.1D-01, -7.0D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.646671 4 C s 159 -18.268041 6 C s 130 -11.135070 5 C s 285 11.178244 11 N s 162 9.202507 6 C pz 256 8.369926 10 O s 131 7.716435 5 C px 132 -7.135244 5 C py 43 -7.006493 2 C s 102 6.104836 4 C px Vector 102 Occ=0.000000D+00 E= 4.122619D-01 MO Center= -8.2D-02, -1.8D-01, 2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.278167 4 C s 159 -17.790759 6 C s 198 -14.550154 8 C s 285 12.692875 11 N s 43 11.603817 2 C s 14 -10.845425 1 O s 131 10.548454 5 C px 102 9.433587 4 C px 161 -8.873252 6 C py 130 -6.466045 5 C s Vector 103 Occ=0.000000D+00 E= 4.246063D-01 MO Center= -3.1D-01, -2.3D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -25.714983 4 C s 43 23.474553 2 C s 14 -13.591258 1 O s 159 8.976334 6 C s 303 8.614500 12 H s 39 7.115720 2 C s 285 -5.616389 11 N s 227 -5.395800 9 O s 198 4.284890 8 C s 45 -3.917170 2 C py Vector 104 Occ=0.000000D+00 E= 4.350652D-01 MO Center= -2.6D-01, 3.2D-01, 1.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.584474 4 C s 159 -11.498677 6 C s 14 -6.059863 1 O s 102 5.292299 4 C px 130 -5.148408 5 C s 131 4.868127 5 C px 126 -4.648475 5 C s 132 -4.638987 5 C py 285 4.110270 11 N s 160 -2.588266 6 C px Vector 105 Occ=0.000000D+00 E= 4.518170D-01 MO Center= 2.9D-01, -6.1D-01, -1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.292850 4 C s 285 9.012948 11 N s 256 -5.915729 10 O s 162 5.329850 6 C pz 39 5.123651 2 C s 160 -4.668052 6 C px 199 4.094888 8 C px 303 -4.080380 12 H s 133 -3.995680 5 C pz 103 3.673572 4 C py Vector 106 Occ=0.000000D+00 E= 4.658327D-01 MO Center= -5.0D-01, 1.3D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.715378 2 C s 14 -8.198183 1 O s 285 -7.270032 11 N s 103 6.483204 4 C py 39 5.706890 2 C s 160 4.938223 6 C px 130 -4.888388 5 C s 101 -4.759771 4 C s 132 -4.748750 5 C py 227 4.366628 9 O s Vector 107 Occ=0.000000D+00 E= 4.689125D-01 MO Center= -1.8D-01, 2.8D-01, -3.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.908084 8 C s 159 -23.800468 6 C s 130 -20.208396 5 C s 101 18.042233 4 C s 97 10.685067 4 C s 200 7.478949 8 C py 131 7.416248 5 C px 227 -6.543638 9 O s 161 5.870897 6 C py 194 4.481250 8 C s Vector 108 Occ=0.000000D+00 E= 4.768159D-01 MO Center= 8.7D-01, 1.5D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 15.435496 8 C s 101 -7.906424 4 C s 285 -6.173630 11 N s 256 -5.917088 10 O s 194 5.871137 8 C s 126 4.691377 5 C s 161 4.660611 6 C py 227 -4.575148 9 O s 200 4.470083 8 C py 132 4.426989 5 C py Vector 109 Occ=0.000000D+00 E= 4.959406D-01 MO Center= -9.4D-01, 1.0D+00, 3.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.736276 3 O s 39 -5.795180 2 C s 43 -5.655176 2 C s 103 4.764173 4 C py 101 -4.714667 4 C s 155 4.281296 6 C s 133 -4.059762 5 C pz 41 -3.484006 2 C py 323 3.256533 14 H s 161 3.085397 6 C py Vector 110 Occ=0.000000D+00 E= 5.024854D-01 MO Center= 1.5D-02, 9.7D-01, -4.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.306666 2 C s 155 10.093914 6 C s 194 -6.985103 8 C s 39 6.259446 2 C s 133 -5.789311 5 C pz 14 -5.469411 1 O s 344 -4.371515 16 H s 285 -3.750694 11 N s 72 -3.533969 3 O s 303 3.288811 12 H s center of mass -------------- x = -0.05412449 y = -0.03036889 z = 0.03669180 moments of inertia (a.u.) ------------------ 1482.725960884332 525.238336740458 421.426392201249 525.238336740458 1527.417099979789 -318.393265003540 421.426392201249 -318.393265003540 2202.624267846104 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.141333 0.136008 0.136008 1.869318 1 0 1 0 0.139454 -0.299310 -0.299310 0.738074 1 0 0 1 -1.022981 -0.096829 -0.096829 -0.829323 2 2 0 0 -40.245211 -328.925594 -328.925594 617.605977 2 1 1 0 3.906423 134.999296 134.999296 -266.092169 2 1 0 1 5.462336 109.133368 109.133368 -212.804400 2 0 2 0 -54.108083 -307.982497 -307.982497 561.856911 2 0 1 1 -6.621099 -79.104568 -79.104568 151.588037 2 0 0 2 -46.692243 -133.673169 -133.673169 220.654095 Line search: step= 1.00 grad=-1.4D-05 hess= 2.4D-06 energy= -551.617288 mode=downhill new step= 2.97 predicted energy= -551.617297 -------- Step 7 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.69854627 0.13036825 1.46194522 2 C 6.0000 -1.52945786 1.24900337 0.74947879 3 O 8.0000 -1.68653042 2.32838753 1.24402478 4 C 6.0000 -1.07863449 1.06895639 -0.69135431 5 C 6.0000 0.45101310 1.01146426 -0.78172574 6 C 6.0000 1.12958732 -0.11000793 0.02122218 7 H 1.0000 0.88387000 0.00891385 1.07759517 8 C 6.0000 0.56508226 -1.46861224 -0.40783001 9 O 8.0000 -0.54604182 -1.83517798 -0.11058216 10 O 8.0000 1.37121242 -2.19889408 -1.15434707 11 N 7.0000 2.57466258 -0.09045809 -0.22118863 12 H 1.0000 -1.46991736 -0.65806829 0.93212834 13 H 1.0000 -1.42396857 1.93908648 -1.24286402 14 H 1.0000 -1.52358370 0.17635931 -1.12676027 15 H 1.0000 0.85638004 1.95608995 -0.41474464 16 H 1.0000 0.74309254 0.91155243 -1.82961269 17 H 1.0000 2.21214290 -1.69999134 -1.20108556 18 H 1.0000 3.10090181 -0.26752213 0.62415449 19 H 1.0000 2.87550604 0.80318910 -0.58677356 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 572.7907695305 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.9338604450 0.8290145057 -0.8488867335 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.07907E-06 Largest S eigenvalue : 6.07907E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.08D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 449.1 Time prior to 1st pass: 449.1 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6172389358 -1.12D+03 1.01D-04 3.36D-04 454.9 d= 0,ls=0.0,diis 2 -551.6172953930 -5.65D-05 1.50D-05 1.11D-05 460.8 d= 0,ls=0.0,diis 3 -551.6172980003 -2.61D-06 5.16D-06 2.28D-06 466.7 d= 0,ls=0.0,diis 4 -551.6172981937 -1.93D-07 2.40D-06 1.63D-06 472.6 Total DFT energy = -551.617298193720 One electron energy = -1888.714937153317 Coulomb energy = 835.972322159775 Exchange-Corr. energy = -71.665452730672 Nuclear repulsion energy = 572.790769530494 Numeric. integr. density = 78.000055829422 Total iterative time = 23.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056995D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566410 4 C s 89 0.453240 4 C s Vector 11 Occ=2.000000D+00 E=-1.263949D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397851 10 O s 219 0.249963 9 O s 252 0.245703 10 O s 190 0.228410 8 C s Vector 12 Occ=2.000000D+00 E=-1.226479D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390029 1 O s 64 0.263488 3 O s 10 0.234881 1 O s 35 0.233169 2 C s 68 0.155102 3 O s Vector 13 Occ=2.000000D+00 E=-1.174821D+00 MO Center= 2.7D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.404404 9 O s 248 -0.306525 10 O s 223 0.298438 9 O s 252 -0.199658 10 O s Vector 14 Occ=2.000000D+00 E=-1.138418D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394692 3 O s 6 -0.330546 1 O s 68 0.271017 3 O s 10 -0.214373 1 O s Vector 15 Occ=2.000000D+00 E=-1.052999D+00 MO Center= 2.1D+00, -1.6D-02, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.420102 11 N s 281 0.226810 11 N s 151 0.222320 6 C s Vector 16 Occ=2.000000D+00 E=-9.237046D-01 MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.305124 5 C s 93 0.265495 4 C s 277 -0.173951 11 N s Vector 17 Occ=2.000000D+00 E=-8.336774D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.289840 6 C s 93 -0.262403 4 C s 277 -0.162062 11 N s 190 0.161182 8 C s Vector 18 Occ=2.000000D+00 E=-7.587063D-01 MO Center= 2.2D-01, 3.7D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.299187 5 C s 190 -0.200813 8 C s 93 -0.169556 4 C s 35 -0.163371 2 C s Vector 19 Occ=2.000000D+00 E=-7.214391D-01 MO Center= 9.2D-01, -1.5D+00, -6.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.261797 10 O px 190 -0.195355 8 C s 245 0.176162 10 O px 253 0.166613 10 O px Vector 20 Occ=2.000000D+00 E=-6.952211D-01 MO Center= -1.2D+00, 2.5D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284269 1 O py 35 0.250868 2 C s 4 0.191250 1 O py 12 0.175500 1 O py Vector 21 Occ=2.000000D+00 E=-6.442212D-01 MO Center= 7.3D-01, -2.6D-01, -2.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.155787 8 C s Vector 22 Occ=2.000000D+00 E=-6.236749D-01 MO Center= 1.3D+00, 9.4D-02, -5.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.170182 11 N pz 362 0.159457 18 H s Vector 23 Occ=2.000000D+00 E=-6.025900D-01 MO Center= 8.3D-01, -3.5D-01, -2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.183133 11 N px 152 0.168642 6 C px 156 0.150351 6 C px Vector 24 Occ=2.000000D+00 E=-5.909588D-01 MO Center= -2.8D-01, 3.0D-01, -3.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.166272 2 C s Vector 25 Occ=2.000000D+00 E=-5.766347D-01 MO Center= 1.6D-01, -5.7D-01, -2.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201206 9 O px 224 0.150992 9 O px Vector 26 Occ=2.000000D+00 E=-5.537519D-01 MO Center= 4.1D-01, -6.9D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176419 10 O pz 191 0.168552 8 C px Vector 27 Occ=2.000000D+00 E=-5.420385D-01 MO Center= -7.5D-01, 3.6D-01, 3.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.262233 4 C s 9 -0.189394 1 O pz 43 -0.162299 2 C s 159 -0.163031 6 C s Vector 28 Occ=2.000000D+00 E=-5.329789D-01 MO Center= -6.0D-01, 8.1D-01, 5.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.196621 4 C s 36 -0.159329 2 C px 66 -0.151295 3 O py Vector 29 Occ=2.000000D+00 E=-5.214629D-01 MO Center= -2.8D-01, 5.4D-01, 5.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.170596 10 O py Vector 30 Occ=2.000000D+00 E=-4.934063D-01 MO Center= -2.3D-02, -2.3D-01, -3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.153500 5 C s Vector 31 Occ=2.000000D+00 E=-4.778598D-01 MO Center= -1.9D-01, 1.9D-02, -9.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.250882 5 C s 159 0.249712 6 C s 198 -0.228344 8 C s 250 0.172084 10 O py Vector 32 Occ=2.000000D+00 E=-4.640701D-01 MO Center= -1.0D-02, 4.8D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.161662 8 C s Vector 33 Occ=2.000000D+00 E=-4.493545D-01 MO Center= -1.2D-01, 5.0D-01, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.212989 5 C px 94 0.201428 4 C px 127 -0.177060 5 C px Vector 34 Occ=2.000000D+00 E=-4.298589D-01 MO Center= -7.4D-01, 7.0D-01, 4.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.204399 1 O pz 13 0.164915 1 O pz Vector 35 Occ=2.000000D+00 E=-4.174831D-01 MO Center= 3.2D-01, -1.7D+00, -5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.339465 4 C s 159 -0.299455 6 C s 222 -0.258005 9 O pz 226 -0.232387 9 O pz 251 0.231113 10 O pz 255 0.216381 10 O pz 130 -0.192308 5 C s 218 -0.172682 9 O pz 247 0.154391 10 O pz Vector 36 Occ=2.000000D+00 E=-4.017615D-01 MO Center= 1.3D+00, -6.1D-01, -2.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.193886 9 O py 280 0.189370 11 N pz 225 0.186791 9 O py 284 0.183896 11 N pz 283 0.181770 11 N py 279 0.172713 11 N py 281 -0.153161 11 N s Vector 37 Occ=2.000000D+00 E=-3.879602D-01 MO Center= -1.5D+00, 1.1D+00, 1.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.287176 3 O px 7 0.264271 1 O px 11 0.259314 1 O px 69 -0.251877 3 O px 61 -0.191956 3 O px 3 0.177765 1 O px Vector 38 Occ=2.000000D+00 E=-3.614271D-01 MO Center= 8.6D-01, -7.0D-01, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.225044 9 O py 225 0.222766 9 O py 281 0.174156 11 N s 283 -0.172877 11 N py 279 -0.171847 11 N py 155 0.170060 6 C s 217 0.153772 9 O py Vector 39 Occ=2.000000D+00 E=-3.471809D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.454634 4 C s 67 -0.343037 3 O pz 71 -0.316114 3 O pz 159 -0.279280 6 C s 63 -0.233165 3 O pz 43 -0.195221 2 C s Vector 40 Occ=0.000000D+00 E=-2.308180D-02 MO Center= 3.3D+00, 4.9D-01, -9.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.826973 2 C s 159 1.701588 6 C s 160 1.386338 6 C px 130 1.187442 5 C s 364 -1.178927 18 H s 374 -1.039689 19 H s 198 0.829308 8 C s 344 -0.791526 16 H s 334 -0.728365 15 H s 101 -0.634167 4 C s Vector 41 Occ=0.000000D+00 E=-3.497067D-03 MO Center= 9.7D-01, 9.3D-01, -1.4D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.483047 4 C s 344 -2.327228 16 H s 198 1.939903 8 C s 314 -1.593588 13 H s 159 -1.368543 6 C s 364 1.234689 18 H s 178 1.172245 7 H s 133 -0.866548 5 C pz 161 0.763823 6 C py 131 0.644978 5 C px Vector 42 Occ=0.000000D+00 E= 6.081037D-03 MO Center= 1.5D+00, 1.7D-01, -4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 2.999900 8 C s 334 2.311037 15 H s 43 -1.730367 2 C s 130 -1.701229 5 C s 161 1.683995 6 C py 178 1.651755 7 H s 354 -1.523500 17 H s 159 -1.370358 6 C s 131 -1.298086 5 C px 133 -1.221536 5 C pz Vector 43 Occ=0.000000D+00 E= 7.504653D-03 MO Center= 7.4D-01, 7.9D-02, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 4.128248 8 C s 178 -2.512382 7 H s 374 1.986236 19 H s 130 -1.817224 5 C s 162 1.464036 6 C pz 200 1.384592 8 C py 324 -1.376507 14 H s 159 -1.356911 6 C s 161 1.313675 6 C py 43 1.297302 2 C s Vector 44 Occ=0.000000D+00 E= 1.969187D-02 MO Center= 6.1D-01, -7.7D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.933900 4 C s 354 2.029326 17 H s 314 -1.979292 13 H s 198 -1.191877 8 C s 199 -1.057830 8 C px 159 -0.921065 6 C s 103 0.872324 4 C py 324 -0.809612 14 H s 43 0.764026 2 C s 132 -0.701857 5 C py Vector 45 Occ=0.000000D+00 E= 3.263732D-02 MO Center= -4.4D-01, -2.0D-02, -7.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -9.126758 6 C s 101 8.750688 4 C s 130 -6.158546 5 C s 198 5.521034 8 C s 344 3.946348 16 H s 324 -3.705254 14 H s 131 2.555861 5 C px 103 -2.448330 4 C py 178 2.458857 7 H s 102 2.348863 4 C px Vector 46 Occ=0.000000D+00 E= 3.351127D-02 MO Center= 1.1D+00, 2.9D-01, -1.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.193626 4 C s 178 3.478698 7 H s 314 -3.462180 13 H s 160 2.855014 6 C px 43 -2.754233 2 C s 364 -2.486916 18 H s 159 -2.202788 6 C s 344 1.951949 16 H s 103 1.600190 4 C py 133 1.486703 5 C pz Vector 47 Occ=0.000000D+00 E= 3.575944D-02 MO Center= 8.7D-01, 4.2D-01, -9.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.267734 4 C s 198 -5.593674 8 C s 43 -3.871342 2 C s 314 3.484079 13 H s 334 3.091344 15 H s 324 -2.944706 14 H s 103 -2.672872 4 C py 354 2.338156 17 H s 130 2.254540 5 C s 344 -2.223090 16 H s Vector 48 Occ=0.000000D+00 E= 4.619927D-02 MO Center= 7.3D-02, 1.4D-01, 4.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.266020 2 C s 198 5.627985 8 C s 130 -5.263722 5 C s 334 5.180055 15 H s 324 4.627737 14 H s 101 -4.071343 4 C s 103 3.524830 4 C py 344 -3.120026 16 H s 314 -2.992796 13 H s 132 -2.915170 5 C py Vector 49 Occ=0.000000D+00 E= 5.003014D-02 MO Center= -7.6D-01, 4.7D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.697731 4 C s 178 -3.943639 7 H s 131 3.317386 5 C px 162 2.882431 6 C pz 344 -2.802889 16 H s 132 -2.659541 5 C py 334 2.113167 15 H s 102 1.964668 4 C px 198 -1.969922 8 C s 304 1.777142 12 H s Vector 50 Occ=0.000000D+00 E= 5.531386D-02 MO Center= -2.3D-01, 4.8D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -4.324913 8 C s 43 4.294919 2 C s 285 3.604534 11 N s 160 -3.060835 6 C px 334 2.994445 15 H s 178 -2.632399 7 H s 131 2.596554 5 C px 200 -2.573224 8 C py 161 -2.505150 6 C py 132 -2.247885 5 C py Vector 51 Occ=0.000000D+00 E= 6.700759D-02 MO Center= 7.0D-02, 3.0D-01, 2.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.122527 2 C s 198 -5.232068 8 C s 101 -4.372664 4 C s 178 4.273448 7 H s 159 3.681731 6 C s 130 3.183007 5 C s 314 3.176388 13 H s 364 -3.117232 18 H s 161 -2.956199 6 C py 344 -2.957831 16 H s Vector 52 Occ=0.000000D+00 E= 7.903936D-02 MO Center= 6.7D-01, -1.7D-01, -3.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.711540 11 N s 101 -4.557653 4 C s 131 -3.691972 5 C px 160 -3.702061 6 C px 178 3.317259 7 H s 324 -2.787616 14 H s 374 2.308242 19 H s 198 -2.292855 8 C s 130 -2.266763 5 C s 200 -1.960004 8 C py Vector 53 Occ=0.000000D+00 E= 8.300760D-02 MO Center= -1.1D+00, 3.1D-01, 3.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.090132 4 C s 43 -10.581826 2 C s 130 4.076783 5 C s 104 3.344530 4 C pz 46 3.299243 2 C pz 162 3.315732 6 C pz 200 -3.243913 8 C py 45 3.129808 2 C py 160 -2.727026 6 C px 198 -2.696711 8 C s Vector 54 Occ=0.000000D+00 E= 9.053059D-02 MO Center= -3.3D-03, -1.7D-01, -5.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.626934 4 C s 159 -8.030641 6 C s 160 -7.354567 6 C px 43 -7.175000 2 C s 285 5.896771 11 N s 324 3.638458 14 H s 178 3.552349 7 H s 130 -3.233443 5 C s 314 -2.818062 13 H s 46 2.723809 2 C pz Vector 55 Occ=0.000000D+00 E= 9.520181D-02 MO Center= 1.7D-01, -2.6D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.578415 8 C s 43 9.861888 2 C s 101 -7.691176 4 C s 130 -7.673672 5 C s 161 7.576552 6 C py 104 -5.449238 4 C pz 200 3.613244 8 C py 285 -3.156297 11 N s 324 -3.027223 14 H s 199 2.949628 8 C px Vector 56 Occ=0.000000D+00 E= 9.890381D-02 MO Center= -2.2D-02, 2.5D-01, -2.4D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.272999 6 C s 101 6.217460 4 C s 43 4.262648 2 C s 130 -3.973647 5 C s 161 -3.778331 6 C py 102 3.182662 4 C px 131 2.999977 5 C px 200 2.809937 8 C py 72 -2.634682 3 O s 160 1.773043 6 C px Vector 57 Occ=0.000000D+00 E= 1.040733D-01 MO Center= -5.3D-01, 2.5D-01, 1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.659281 4 C s 159 -8.803367 6 C s 131 8.054090 5 C px 162 5.053664 6 C pz 102 4.403214 4 C px 43 -3.923233 2 C s 201 -3.414483 8 C pz 161 -3.328983 6 C py 46 3.267030 2 C pz 344 -2.511195 16 H s Vector 58 Occ=0.000000D+00 E= 1.093148D-01 MO Center= 5.8D-01, 1.7D-01, -8.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.694954 6 C s 130 15.555730 5 C s 198 -13.791655 8 C s 101 -12.278021 4 C s 160 8.139197 6 C px 285 -7.134316 11 N s 162 -5.384983 6 C pz 199 -5.219860 8 C px 102 -4.775358 4 C px 131 -4.249755 5 C px Vector 59 Occ=0.000000D+00 E= 1.182621D-01 MO Center= -4.9D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.738048 8 C s 43 11.486089 2 C s 161 4.451233 6 C py 101 -4.320590 4 C s 314 -4.236382 13 H s 132 3.780409 5 C py 344 -3.760813 16 H s 133 -3.677218 5 C pz 334 -3.544369 15 H s 200 3.126429 8 C py Vector 60 Occ=0.000000D+00 E= 1.226615D-01 MO Center= 8.6D-01, 3.5D-01, 4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.683412 4 C s 159 -15.554377 6 C s 131 8.733380 5 C px 130 -7.708378 5 C s 178 7.259153 7 H s 43 -3.814667 2 C s 162 -3.526782 6 C pz 102 3.437582 4 C px 304 2.587046 12 H s 160 -2.331390 6 C px Vector 61 Occ=0.000000D+00 E= 1.307853D-01 MO Center= 5.4D-01, 8.5D-03, -2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.933000 8 C s 43 17.430545 2 C s 104 -8.632891 4 C pz 161 -8.488750 6 C py 159 7.651681 6 C s 131 7.025416 5 C px 101 -6.658411 4 C s 130 5.865431 5 C s 178 -5.403062 7 H s 133 5.103157 5 C pz Vector 62 Occ=0.000000D+00 E= 1.353943D-01 MO Center= -6.0D-01, 9.5D-01, 4.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.359486 8 C s 130 -8.835309 5 C s 178 7.251827 7 H s 159 -6.414908 6 C s 132 5.994683 5 C py 161 5.848640 6 C py 334 -5.193434 15 H s 101 -5.130062 4 C s 102 4.340870 4 C px 43 4.114992 2 C s Vector 63 Occ=0.000000D+00 E= 1.400349D-01 MO Center= 6.5D-02, 6.9D-01, -3.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -26.863664 8 C s 159 25.090694 6 C s 130 20.378673 5 C s 101 -18.675543 4 C s 161 -11.565672 6 C py 162 -9.553145 6 C pz 131 -8.351054 5 C px 133 7.287347 5 C pz 285 -7.282675 11 N s 199 -6.640582 8 C px Vector 64 Occ=0.000000D+00 E= 1.438277D-01 MO Center= 1.2D-02, 5.7D-02, -6.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 23.998672 8 C s 101 20.932539 4 C s 43 -16.606387 2 C s 159 -15.923241 6 C s 130 -10.436528 5 C s 161 7.359976 6 C py 46 6.765896 2 C pz 200 6.429414 8 C py 344 5.204211 16 H s 104 5.113780 4 C pz Vector 65 Occ=0.000000D+00 E= 1.477802D-01 MO Center= -2.8D-01, 6.1D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 9.850108 14 H s 103 7.210627 4 C py 130 -7.185901 5 C s 101 -6.914396 4 C s 198 5.214868 8 C s 159 -4.338939 6 C s 344 4.293453 16 H s 199 4.257504 8 C px 43 4.016171 2 C s 334 -3.815260 15 H s Vector 66 Occ=0.000000D+00 E= 1.508870D-01 MO Center= 9.1D-01, 8.9D-01, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.246149 4 C s 162 7.554015 6 C pz 178 -7.482839 7 H s 103 6.958660 4 C py 132 -6.700385 5 C py 43 -6.629148 2 C s 324 6.239756 14 H s 133 -5.261223 5 C pz 160 5.242144 6 C px 314 -5.114635 13 H s Vector 67 Occ=0.000000D+00 E= 1.613771D-01 MO Center= 1.1D-01, 9.3D-02, -9.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.262530 4 C s 198 8.031106 8 C s 344 7.103521 16 H s 324 -6.591222 14 H s 159 -6.494674 6 C s 160 6.205658 6 C px 132 6.110861 5 C py 133 5.109902 5 C pz 334 -4.831380 15 H s 103 -3.648718 4 C py Vector 68 Occ=0.000000D+00 E= 1.636928D-01 MO Center= -5.5D-02, 4.5D-01, 3.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.301343 2 C s 198 -15.097809 8 C s 102 11.581971 4 C px 161 -8.032369 6 C py 160 7.454918 6 C px 46 -6.573945 2 C pz 131 6.438584 5 C px 159 -6.308420 6 C s 314 5.421761 13 H s 133 4.805025 5 C pz Vector 69 Occ=0.000000D+00 E= 1.686876D-01 MO Center= 1.2D+00, -4.1D-01, -3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.060713 4 C s 159 -21.096126 6 C s 43 -10.444410 2 C s 131 9.602724 5 C px 102 7.985312 4 C px 161 -6.963537 6 C py 198 -6.320828 8 C s 133 4.855948 5 C pz 130 -4.656242 5 C s 132 -4.180066 5 C py Vector 70 Occ=0.000000D+00 E= 1.725368D-01 MO Center= 7.2D-02, 9.3D-01, 3.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.563719 2 C s 130 -22.803265 5 C s 159 -18.143722 6 C s 198 13.513244 8 C s 131 8.044061 5 C px 102 7.796766 4 C px 334 7.163348 15 H s 132 -6.552856 5 C py 103 6.338011 4 C py 324 5.898480 14 H s Vector 71 Occ=0.000000D+00 E= 1.802706D-01 MO Center= 8.3D-01, 1.1D-01, -8.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.192644 4 C s 43 -22.997946 2 C s 104 9.156375 4 C pz 132 -8.496225 5 C py 159 -7.873828 6 C s 103 6.565130 4 C py 46 5.462729 2 C pz 162 4.940206 6 C pz 334 4.768050 15 H s 133 -4.272747 5 C pz Vector 72 Occ=0.000000D+00 E= 1.985341D-01 MO Center= 1.9D+00, 6.3D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.858367 4 C s 159 -23.352428 6 C s 131 14.421898 5 C px 130 -9.838304 5 C s 102 9.744384 4 C px 178 5.535153 7 H s 132 -4.837165 5 C py 43 -3.887262 2 C s 133 3.396449 5 C pz 288 2.701813 11 N pz Vector 73 Occ=0.000000D+00 E= 2.033309D-01 MO Center= 1.1D+00, 5.6D-01, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 44.553354 4 C s 159 -33.153830 6 C s 130 -19.221440 5 C s 198 17.873308 8 C s 131 16.536624 5 C px 162 11.382632 6 C pz 102 9.822918 4 C px 43 -8.911158 2 C s 285 6.755435 11 N s 132 -6.147085 5 C py Vector 74 Occ=0.000000D+00 E= 2.121867D-01 MO Center= 1.1D+00, -4.1D-03, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.897232 4 C s 43 -28.408733 2 C s 198 -26.348111 8 C s 130 12.729225 5 C s 161 -10.742428 6 C py 132 -9.747086 5 C py 162 9.723152 6 C pz 104 8.826397 4 C pz 285 8.608251 11 N s 131 6.887190 5 C px Vector 75 Occ=0.000000D+00 E= 2.184887D-01 MO Center= 1.1D+00, -2.8D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 21.341592 8 C s 101 14.014724 4 C s 285 -9.437980 11 N s 160 7.798364 6 C px 162 7.438300 6 C pz 178 -7.409622 7 H s 155 6.172730 6 C s 200 5.423539 8 C py 159 -5.388232 6 C s 43 -5.169590 2 C s Vector 76 Occ=0.000000D+00 E= 2.273201D-01 MO Center= 3.9D-01, 4.1D-02, 6.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.719722 2 C s 198 -8.546620 8 C s 161 -7.504187 6 C py 162 -4.874817 6 C pz 304 -4.244260 12 H s 199 -4.206900 8 C px 285 4.213703 11 N s 159 -4.124294 6 C s 14 -4.076489 1 O s 194 3.834216 8 C s Vector 77 Occ=0.000000D+00 E= 2.346676D-01 MO Center= -3.2D-01, -5.8D-01, 4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.351683 8 C s 130 -11.373179 5 C s 159 -9.393490 6 C s 161 7.074750 6 C py 43 6.503696 2 C s 133 -4.603927 5 C pz 194 -3.435997 8 C s 200 3.247030 8 C py 160 3.157266 6 C px 126 2.745766 5 C s Vector 78 Occ=0.000000D+00 E= 2.421194D-01 MO Center= -8.6D-02, 5.7D-01, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.977434 4 C s 43 -10.526816 2 C s 198 -9.843204 8 C s 104 7.410736 4 C pz 130 7.119467 5 C s 132 -6.834926 5 C py 133 -6.571313 5 C pz 334 4.624804 15 H s 344 -4.044821 16 H s 343 -3.915844 16 H s Vector 79 Occ=0.000000D+00 E= 2.457769D-01 MO Center= -4.4D-01, -7.6D-01, 4.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.908056 4 C s 43 -9.118022 2 C s 159 -5.813639 6 C s 39 -5.103873 2 C s 194 4.662097 8 C s 14 4.172233 1 O s 131 3.655491 5 C px 285 -3.578132 11 N s 227 -3.068270 9 O s 198 3.009691 8 C s Vector 80 Occ=0.000000D+00 E= 2.536554D-01 MO Center= -3.6D-01, 3.3D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.135497 2 C s 198 -14.390130 8 C s 101 -9.527415 4 C s 161 -9.032616 6 C py 104 -5.773775 4 C pz 285 5.602534 11 N s 133 4.923140 5 C pz 46 -4.533486 2 C pz 103 -4.051355 4 C py 131 3.846646 5 C px Vector 81 Occ=0.000000D+00 E= 2.623423D-01 MO Center= -4.3D-02, 8.8D-01, 5.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 37.605443 2 C s 101 -20.335562 4 C s 104 -9.785861 4 C pz 131 7.235092 5 C px 46 -6.855841 2 C pz 159 6.794985 6 C s 344 -6.309589 16 H s 44 5.742698 2 C px 178 -5.255646 7 H s 14 -5.103223 1 O s Vector 82 Occ=0.000000D+00 E= 2.657084D-01 MO Center= 3.2D-01, 5.6D-01, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.257053 6 C s 130 18.159522 5 C s 43 -13.507801 2 C s 198 -11.156022 8 C s 285 -8.498627 11 N s 102 -7.447271 4 C px 103 6.887273 4 C py 131 -6.637787 5 C px 101 -6.398433 4 C s 126 -5.090004 5 C s Vector 83 Occ=0.000000D+00 E= 2.724015D-01 MO Center= 9.0D-01, -7.6D-01, -4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.946151 4 C s 159 -10.905900 6 C s 285 10.063257 11 N s 178 6.192572 7 H s 130 -6.045612 5 C s 160 -5.442517 6 C px 131 4.735439 5 C px 132 3.934224 5 C py 133 3.899830 5 C pz 334 -3.656406 15 H s Vector 84 Occ=0.000000D+00 E= 2.838269D-01 MO Center= 2.5D-01, -6.8D-01, 8.2D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 32.314250 4 C s 159 -22.898401 6 C s 43 -18.687733 2 C s 198 14.444981 8 C s 130 -10.987140 5 C s 162 8.579688 6 C pz 104 8.377420 4 C pz 161 7.868166 6 C py 131 6.433379 5 C px 285 6.056331 11 N s Vector 85 Occ=0.000000D+00 E= 2.920401D-01 MO Center= 2.7D-01, -2.8D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.841346 8 C s 159 -23.850040 6 C s 130 -20.438445 5 C s 101 19.135376 4 C s 285 13.054385 11 N s 162 11.829969 6 C pz 160 -9.405655 6 C px 161 8.107802 6 C py 178 -7.490363 7 H s 43 -7.421806 2 C s Vector 86 Occ=0.000000D+00 E= 2.948031D-01 MO Center= -3.4D-01, 6.9D-02, 7.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.348646 4 C s 159 -32.092721 6 C s 198 22.364774 8 C s 130 -19.437685 5 C s 43 -10.076200 2 C s 131 6.506591 5 C px 200 6.276202 8 C py 285 6.287275 11 N s 102 5.399327 4 C px 161 4.609780 6 C py Vector 87 Occ=0.000000D+00 E= 3.007003D-01 MO Center= -1.0D-01, -4.7D-01, -7.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.344520 4 C s 43 -13.867599 2 C s 160 -9.454082 6 C px 285 8.682798 11 N s 159 -8.276612 6 C s 103 6.721354 4 C py 162 6.508302 6 C pz 131 5.581688 5 C px 324 5.605097 14 H s 132 -5.393620 5 C py Vector 88 Occ=0.000000D+00 E= 3.068776D-01 MO Center= 5.5D-01, -1.2D+00, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.664970 11 N s 101 -4.100489 4 C s 200 -3.968604 8 C py 131 -3.881391 5 C px 353 -3.725419 17 H s 43 3.630721 2 C s 363 -3.416955 18 H s 198 -2.992124 8 C s 103 -2.433444 4 C py 155 -2.146011 6 C s Vector 89 Occ=0.000000D+00 E= 3.111606D-01 MO Center= -3.6D-01, -5.7D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.614462 4 C s 159 -12.961411 6 C s 198 11.787572 8 C s 43 -7.357421 2 C s 160 6.791075 6 C px 161 6.161879 6 C py 103 -6.056149 4 C py 130 -5.920193 5 C s 285 -5.642523 11 N s 303 5.460214 12 H s Vector 90 Occ=0.000000D+00 E= 3.162428D-01 MO Center= -1.1D+00, -2.2D-01, 5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.199417 4 C s 43 -10.033132 2 C s 159 -9.239119 6 C s 160 7.471753 6 C px 130 -4.563100 5 C s 198 4.089869 8 C s 14 4.008863 1 O s 324 -3.996401 14 H s 39 -3.934916 2 C s 304 3.828297 12 H s Vector 91 Occ=0.000000D+00 E= 3.221469D-01 MO Center= -3.3D-01, -1.6D-01, -1.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.550757 4 C s 198 -7.903872 8 C s 162 7.854634 6 C pz 43 -7.571949 2 C s 159 -6.964122 6 C s 103 -4.415864 4 C py 324 -4.404601 14 H s 161 -4.284900 6 C py 256 3.870850 10 O s 178 -3.706455 7 H s Vector 92 Occ=0.000000D+00 E= 3.291433D-01 MO Center= -2.4D-01, 2.3D-01, 6.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.900996 4 C s 43 -17.143630 2 C s 162 10.964383 6 C pz 159 -10.092448 6 C s 160 -9.441003 6 C px 303 6.794617 12 H s 198 6.458369 8 C s 256 5.129951 10 O s 131 4.904758 5 C px 14 -4.659970 1 O s Vector 93 Occ=0.000000D+00 E= 3.313425D-01 MO Center= -8.4D-02, 1.0D+00, 8.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.529553 4 C s 43 -19.684050 2 C s 159 -9.871797 6 C s 104 5.446612 4 C pz 103 -4.658149 4 C py 46 4.484232 2 C pz 334 -4.189313 15 H s 130 3.853557 5 C s 131 3.865873 5 C px 178 3.780318 7 H s Vector 94 Occ=0.000000D+00 E= 3.407605D-01 MO Center= -8.9D-01, -5.2D-01, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 10.135709 8 C s 43 -8.444638 2 C s 103 7.553477 4 C py 161 7.426516 6 C py 102 -7.094278 4 C px 101 -6.588664 4 C s 314 -6.097282 13 H s 160 -4.850684 6 C px 131 -4.520299 5 C px 201 4.197145 8 C pz Vector 95 Occ=0.000000D+00 E= 3.428075D-01 MO Center= -8.2D-01, -3.0D-01, 4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.083496 4 C s 198 18.240368 8 C s 159 -17.243085 6 C s 130 -11.211449 5 C s 160 7.005645 6 C px 161 6.179414 6 C py 285 -5.591812 11 N s 103 3.942830 4 C py 256 -3.949680 10 O s 102 3.732268 4 C px Vector 96 Occ=0.000000D+00 E= 3.569478D-01 MO Center= -9.2D-01, 9.9D-01, 3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.322977 11 N s 101 6.841419 4 C s 178 5.917137 7 H s 162 -5.430787 6 C pz 43 5.304505 2 C s 46 -5.094636 2 C pz 160 -4.968149 6 C px 131 4.802662 5 C px 102 4.599542 4 C px 227 -4.307068 9 O s Vector 97 Occ=0.000000D+00 E= 3.652121D-01 MO Center= -8.0D-01, 5.4D-01, 8.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 14.065101 11 N s 43 13.892840 2 C s 101 -10.985458 4 C s 160 -6.078835 6 C px 130 -5.342326 5 C s 104 -5.015988 4 C pz 103 4.500189 4 C py 303 4.375832 12 H s 72 -3.957278 3 O s 131 3.699294 5 C px Vector 98 Occ=0.000000D+00 E= 3.780177D-01 MO Center= -2.0D-01, 6.9D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 34.180902 5 C s 198 -26.727813 8 C s 159 23.537423 6 C s 43 -20.325114 2 C s 101 18.285897 4 C s 161 -9.507506 6 C py 285 -7.367060 11 N s 46 7.165310 2 C pz 178 -7.087846 7 H s 177 -6.632973 7 H s Vector 99 Occ=0.000000D+00 E= 3.835849D-01 MO Center= -2.4D-01, 1.2D+00, -6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.507508 2 C s 130 -9.518065 5 C s 159 -9.430630 6 C s 72 -7.065129 3 O s 285 -6.638768 11 N s 102 5.279547 4 C px 131 5.018896 5 C px 324 4.274502 14 H s 46 -4.104552 2 C pz 162 4.122467 6 C pz Vector 100 Occ=0.000000D+00 E= 3.938585D-01 MO Center= 6.2D-01, -5.6D-01, -7.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 44.809458 4 C s 159 -24.991782 6 C s 198 -15.239629 8 C s 256 14.707315 10 O s 131 13.037086 5 C px 102 10.900085 4 C px 285 10.886362 11 N s 162 8.697932 6 C pz 132 -8.096533 5 C py 130 -7.944619 5 C s Vector 101 Occ=0.000000D+00 E= 4.030894D-01 MO Center= -5.1D-01, -6.9D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.723580 4 C s 159 -18.609260 6 C s 130 -11.410144 5 C s 285 11.347864 11 N s 162 9.282822 6 C pz 256 8.538501 10 O s 131 7.777078 5 C px 132 -7.140310 5 C py 43 -6.846450 2 C s 102 6.169326 4 C px Vector 102 Occ=0.000000D+00 E= 4.125810D-01 MO Center= -9.2D-02, -1.8D-01, 2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.799997 4 C s 159 -18.255024 6 C s 198 -14.656625 8 C s 285 12.901301 11 N s 43 11.653746 2 C s 14 -10.809054 1 O s 131 10.720575 5 C px 102 9.606023 4 C px 161 -8.885543 6 C py 130 -6.699316 5 C s Vector 103 Occ=0.000000D+00 E= 4.240265D-01 MO Center= -3.2D-01, -2.2D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -25.912769 4 C s 43 23.603169 2 C s 14 -13.519395 1 O s 159 9.344843 6 C s 303 8.541033 12 H s 39 7.155714 2 C s 285 -5.765563 11 N s 227 -5.420559 9 O s 198 4.289228 8 C s 45 -3.928597 2 C py Vector 104 Occ=0.000000D+00 E= 4.350443D-01 MO Center= -2.5D-01, 3.0D-01, 1.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.118770 4 C s 159 -11.420057 6 C s 14 -6.188199 1 O s 102 5.239600 4 C px 130 -5.251095 5 C s 131 4.760802 5 C px 126 -4.654740 5 C s 132 -4.618072 5 C py 285 4.199123 11 N s 160 -2.600338 6 C px Vector 105 Occ=0.000000D+00 E= 4.515517D-01 MO Center= 2.7D-01, -5.9D-01, -1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.320035 4 C s 285 8.915782 11 N s 256 -5.906406 10 O s 162 5.266256 6 C pz 39 5.147373 2 C s 160 -4.658902 6 C px 303 -4.128063 12 H s 199 4.044676 8 C px 133 -3.899700 5 C pz 103 3.691714 4 C py Vector 106 Occ=0.000000D+00 E= 4.657098D-01 MO Center= -5.1D-01, 1.3D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.683370 2 C s 14 -8.250089 1 O s 285 -7.283622 11 N s 103 6.489900 4 C py 39 5.702400 2 C s 160 4.915336 6 C px 130 -4.826232 5 C s 101 -4.788879 4 C s 132 -4.759909 5 C py 227 4.378178 9 O s Vector 107 Occ=0.000000D+00 E= 4.688333D-01 MO Center= -1.7D-01, 2.8D-01, -3.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.136528 8 C s 159 -23.651185 6 C s 130 -20.128391 5 C s 101 17.373092 4 C s 97 10.652675 4 C s 200 7.518476 8 C py 131 7.182482 5 C px 227 -6.552995 9 O s 161 5.957411 6 C py 194 4.575332 8 C s Vector 108 Occ=0.000000D+00 E= 4.767888D-01 MO Center= 8.8D-01, 1.5D-01, -5.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 15.410573 8 C s 101 -7.516443 4 C s 256 -5.967662 10 O s 285 -5.980088 11 N s 194 5.766468 8 C s 126 4.645386 5 C s 161 4.614747 6 C py 155 4.571558 6 C s 227 -4.537953 9 O s 200 4.463352 8 C py Vector 109 Occ=0.000000D+00 E= 4.960291D-01 MO Center= -9.3D-01, 9.9D-01, 3.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.746890 3 O s 39 -5.771020 2 C s 43 -5.713552 2 C s 101 -4.732681 4 C s 103 4.691177 4 C py 155 4.264973 6 C s 133 -4.076950 5 C pz 41 -3.464563 2 C py 323 3.199270 14 H s 159 3.138077 6 C s Vector 110 Occ=0.000000D+00 E= 5.026685D-01 MO Center= 8.8D-03, 9.7D-01, -4.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.480420 2 C s 155 10.041941 6 C s 194 -7.096534 8 C s 39 6.186634 2 C s 133 -5.781779 5 C pz 14 -5.425538 1 O s 344 -4.369148 16 H s 285 -3.683992 11 N s 72 -3.613050 3 O s 303 3.230737 12 H s center of mass -------------- x = -0.05317385 y = -0.02903826 z = 0.03639353 moments of inertia (a.u.) ------------------ 1482.374246729353 523.552195860982 421.750552034972 523.552195860982 1528.137328934350 -318.762492394375 421.750552034972 -318.762492394375 2199.790486143476 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.137144 0.101642 0.101642 1.933860 1 0 1 0 0.136339 -0.346338 -0.346338 0.829015 1 0 0 1 -1.021256 -0.086184 -0.086184 -0.848887 2 2 0 0 -40.227437 -328.702515 -328.702515 617.177593 2 1 1 0 3.899770 134.564850 134.564850 -265.229931 2 1 0 1 5.480355 109.209400 109.209400 -212.938446 2 0 2 0 -54.102491 -307.459401 -307.459401 560.816311 2 0 1 1 -6.644371 -79.202135 -79.202135 151.759900 2 0 0 2 -46.710540 -134.103252 -134.103252 221.495964 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.209787 0.246360 2.762676 0.000156 0.001465 0.000542 2 C -2.890256 2.360274 1.416310 -0.000009 -0.000338 -0.000006 3 O -3.187080 4.400014 2.350866 -0.000216 -0.000653 0.000099 4 C -2.038324 2.020035 -1.306470 -0.000062 0.000518 -0.000328 5 C 0.852291 1.911390 -1.477247 -0.000015 -0.000274 0.000058 6 C 2.134611 -0.207885 0.040104 0.000093 0.000344 -0.000034 7 H 1.670272 0.016845 2.036360 -0.000022 -0.000082 -0.000039 8 C 1.067851 -2.775275 -0.770687 -0.000174 -0.000471 -0.000565 9 O -1.031869 -3.467984 -0.208970 -0.000168 0.000013 -0.000023 10 O 2.591216 -4.155307 -2.181400 0.000343 0.000359 0.000209 11 N 4.865407 -0.170941 -0.417986 0.000623 -0.000125 0.000063 12 H -2.777741 -1.243569 1.761467 -0.000116 -0.000626 -0.000346 13 H -2.690910 3.664342 -2.348672 -0.000020 -0.000028 -0.000027 14 H -2.879156 0.333271 -2.129268 0.000101 -0.000154 0.000070 15 H 1.618324 3.696474 -0.783754 0.000059 -0.000060 0.000210 16 H 1.404241 1.722584 -3.457467 -0.000138 0.000044 -0.000004 17 H 4.180344 -3.212518 -2.269723 -0.000545 -0.000086 0.000188 18 H 5.859855 -0.505544 1.179481 0.000060 0.000326 -0.000002 19 H 5.433918 1.517807 -1.108841 0.000052 -0.000172 -0.000066 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.36 | ---------------------------------------- | WALL | 0.01 | 11.38 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -551.61729819 -2.2D-05 0.00072 0.00019 0.00903 0.02589 491.5 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33699 -0.00060 2 Stretch 1 12 0.97704 0.00067 3 Stretch 2 3 1.19763 -0.00052 4 Stretch 2 4 1.52041 0.00031 5 Stretch 4 5 1.53339 0.00017 6 Stretch 4 13 1.08653 -0.00000 7 Stretch 4 14 1.08825 0.00006 8 Stretch 5 6 1.53717 -0.00010 9 Stretch 5 15 1.09147 0.00004 10 Stretch 5 16 1.09241 -0.00004 11 Stretch 6 7 1.09107 -0.00004 12 Stretch 6 8 1.53250 0.00042 13 Stretch 6 11 1.46540 0.00072 14 Stretch 8 9 1.20720 0.00015 15 Stretch 8 10 1.31926 -0.00050 16 Stretch 10 17 0.97890 -0.00052 17 Stretch 11 18 1.01138 -0.00003 18 Stretch 11 19 1.01132 -0.00011 19 Bend 1 2 3 121.16048 -0.00048 20 Bend 1 2 4 116.32206 0.00045 21 Bend 2 1 12 110.89214 0.00012 22 Bend 2 4 5 110.85965 0.00005 23 Bend 2 4 13 106.97440 -0.00005 24 Bend 2 4 14 110.79654 0.00002 25 Bend 3 2 4 122.47556 0.00003 26 Bend 4 5 6 115.90846 0.00004 27 Bend 4 5 15 108.55545 0.00001 28 Bend 4 5 16 109.06746 -0.00005 29 Bend 5 4 13 108.49169 0.00004 30 Bend 5 4 14 110.70372 -0.00010 31 Bend 5 6 7 109.07502 -0.00004 32 Bend 5 6 8 109.75097 -0.00017 33 Bend 5 6 11 109.82689 0.00013 34 Bend 6 5 15 106.96779 -0.00005 35 Bend 6 5 16 108.43988 0.00002 36 Bend 6 8 9 122.63590 0.00010 37 Bend 6 8 10 115.09257 -0.00023 38 Bend 6 11 18 111.86999 0.00004 39 Bend 6 11 19 111.40386 0.00007 40 Bend 7 6 8 106.54303 0.00005 41 Bend 7 6 11 112.38273 -0.00004 42 Bend 8 6 11 109.19360 0.00007 43 Bend 8 10 17 105.65346 -0.00026 44 Bend 9 8 10 122.25330 0.00013 45 Bend 13 4 14 108.89406 0.00003 46 Bend 15 5 16 107.60039 0.00003 47 Bend 18 11 19 107.58182 -0.00008 48 Torsion 1 2 4 5 -87.83130 0.00007 49 Torsion 1 2 4 13 154.05725 0.00001 50 Torsion 1 2 4 14 35.49621 -0.00001 51 Torsion 2 4 5 6 58.96818 0.00003 52 Torsion 2 4 5 15 -61.38229 0.00005 53 Torsion 2 4 5 16 -178.35050 0.00003 54 Torsion 3 2 1 12 -175.86387 -0.00012 55 Torsion 3 2 4 5 89.83772 0.00007 56 Torsion 3 2 4 13 -28.27374 0.00002 57 Torsion 3 2 4 14 -146.83478 -0.00001 58 Torsion 4 2 1 12 1.83813 -0.00011 59 Torsion 4 5 6 7 -59.72368 0.00002 60 Torsion 4 5 6 8 56.65290 -0.00004 61 Torsion 4 5 6 11 176.70457 0.00002 62 Torsion 5 6 8 9 -72.49437 0.00011 63 Torsion 5 6 8 10 105.98393 0.00013 64 Torsion 5 6 11 18 139.88828 -0.00005 65 Torsion 5 6 11 19 19.42818 -0.00002 66 Torsion 6 5 4 13 176.15342 0.00003 67 Torsion 6 5 4 14 -64.41275 0.00003 68 Torsion 6 8 10 17 4.52450 -0.00000 69 Torsion 7 6 5 15 61.48073 0.00003 70 Torsion 7 6 5 16 177.26495 0.00005 71 Torsion 7 6 8 9 45.46712 -0.00001 72 Torsion 7 6 8 10 -136.05457 0.00001 73 Torsion 7 6 11 18 18.27481 -0.00006 74 Torsion 7 6 11 19 -102.18529 -0.00003 75 Torsion 8 6 5 15 177.85731 -0.00004 76 Torsion 8 6 5 16 -66.35847 -0.00001 77 Torsion 8 6 11 18 -99.72173 -0.00013 78 Torsion 8 6 11 19 139.81817 -0.00011 79 Torsion 9 8 6 11 167.06910 0.00001 80 Torsion 9 8 10 17 -176.99074 0.00002 81 Torsion 10 8 6 11 -14.45260 0.00003 82 Torsion 11 6 5 15 -62.09101 0.00002 83 Torsion 11 6 5 16 53.69320 0.00004 84 Torsion 13 4 5 15 55.80294 0.00006 85 Torsion 13 4 5 16 -61.16526 0.00004 86 Torsion 14 4 5 15 175.23677 0.00006 87 Torsion 14 4 5 16 58.26856 0.00004 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.09394E-06 Largest S eigenvalue : 6.09394E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.09D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 485.5 Time prior to 1st pass: 485.5 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6172090234 -1.12D+03 1.36D-04 5.75D-04 491.4 d= 0,ls=0.0,diis 2 -551.6173084478 -9.94D-05 1.73D-05 1.94D-05 497.3 d= 0,ls=0.0,diis 3 -551.6173134863 -5.04D-06 7.18D-06 2.38D-06 503.2 d= 0,ls=0.0,diis 4 -551.6173137402 -2.54D-07 2.92D-06 2.90D-06 509.1 Total DFT energy = -551.617313740227 One electron energy = -1888.873633503721 Coulomb energy = 836.051266175773 Exchange-Corr. energy = -71.665136424962 Nuclear repulsion energy = 572.870190012683 Numeric. integr. density = 78.000052639549 Total iterative time = 23.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.057005D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566409 4 C s 89 0.453240 4 C s Vector 11 Occ=2.000000D+00 E=-1.263720D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.396918 10 O s 219 0.251188 9 O s 252 0.245189 10 O s 190 0.228642 8 C s Vector 12 Occ=2.000000D+00 E=-1.226431D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390093 1 O s 64 0.263453 3 O s 10 0.234941 1 O s 35 0.233163 2 C s 68 0.155032 3 O s Vector 13 Occ=2.000000D+00 E=-1.174790D+00 MO Center= 2.7D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403624 9 O s 248 -0.307760 10 O s 223 0.298006 9 O s 252 -0.200629 10 O s Vector 14 Occ=2.000000D+00 E=-1.138642D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394801 3 O s 6 -0.330359 1 O s 68 0.271039 3 O s 10 -0.214368 1 O s Vector 15 Occ=2.000000D+00 E=-1.052993D+00 MO Center= 2.1D+00, -1.6D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419947 11 N s 281 0.226787 11 N s 151 0.222452 6 C s Vector 16 Occ=2.000000D+00 E=-9.238018D-01 MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304963 5 C s 93 0.265782 4 C s 277 -0.173877 11 N s Vector 17 Occ=2.000000D+00 E=-8.336033D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.289615 6 C s 93 -0.262506 4 C s 277 -0.162209 11 N s 190 0.161196 8 C s Vector 18 Occ=2.000000D+00 E=-7.587782D-01 MO Center= 2.2D-01, 3.7D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.299307 5 C s 190 -0.200841 8 C s 93 -0.168907 4 C s 35 -0.163535 2 C s Vector 19 Occ=2.000000D+00 E=-7.212891D-01 MO Center= 9.2D-01, -1.5D+00, -6.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.261248 10 O px 190 -0.194978 8 C s 245 0.175775 10 O px 253 0.166292 10 O px 155 0.150738 6 C s Vector 20 Occ=2.000000D+00 E=-6.953482D-01 MO Center= -1.2D+00, 2.5D-01, 8.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284037 1 O py 35 0.250722 2 C s 4 0.191090 1 O py 12 0.175373 1 O py Vector 21 Occ=2.000000D+00 E=-6.440338D-01 MO Center= 7.1D-01, -2.6D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.155174 8 C s Vector 22 Occ=2.000000D+00 E=-6.236463D-01 MO Center= 1.4D+00, 8.9D-02, -4.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.170764 11 N pz 362 0.159859 18 H s Vector 23 Occ=2.000000D+00 E=-6.026185D-01 MO Center= 8.4D-01, -3.5D-01, -2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.183443 11 N px 152 0.168723 6 C px 156 0.150181 6 C px Vector 24 Occ=2.000000D+00 E=-5.910444D-01 MO Center= -2.8D-01, 3.1D-01, -2.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.167204 2 C s Vector 25 Occ=2.000000D+00 E=-5.767902D-01 MO Center= 1.5D-01, -5.7D-01, -2.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.202142 9 O px 224 0.151661 9 O px Vector 26 Occ=2.000000D+00 E=-5.535894D-01 MO Center= 4.1D-01, -6.9D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176399 10 O pz 191 0.168744 8 C px Vector 27 Occ=2.000000D+00 E=-5.421398D-01 MO Center= -7.7D-01, 3.9D-01, 3.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.258828 4 C s 9 -0.188748 1 O pz 43 -0.161397 2 C s 159 -0.159447 6 C s Vector 28 Occ=2.000000D+00 E=-5.327748D-01 MO Center= -5.8D-01, 7.7D-01, 4.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.204531 4 C s 36 -0.160107 2 C px 159 -0.154799 6 C s Vector 29 Occ=2.000000D+00 E=-5.214862D-01 MO Center= -2.8D-01, 5.4D-01, 5.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.170351 10 O py Vector 30 Occ=2.000000D+00 E=-4.936049D-01 MO Center= -2.4D-02, -2.2D-01, -3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.157695 5 C s Vector 31 Occ=2.000000D+00 E=-4.779882D-01 MO Center= -1.9D-01, 2.1D-02, -9.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.247585 5 C s 159 0.248458 6 C s 198 -0.224315 8 C s 250 0.172330 10 O py Vector 32 Occ=2.000000D+00 E=-4.640015D-01 MO Center= 5.5D-03, 4.6D-01, -3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.166594 8 C s Vector 33 Occ=2.000000D+00 E=-4.491803D-01 MO Center= -1.2D-01, 5.0D-01, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.213789 5 C px 94 0.202110 4 C px 127 -0.177662 5 C px Vector 34 Occ=2.000000D+00 E=-4.300335D-01 MO Center= -7.4D-01, 7.0D-01, 4.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.204374 1 O pz 13 0.164796 1 O pz Vector 35 Occ=2.000000D+00 E=-4.174542D-01 MO Center= 3.2D-01, -1.7D+00, -5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.341489 4 C s 159 -0.306080 6 C s 222 -0.256331 9 O pz 226 -0.230931 9 O pz 251 0.230354 10 O pz 255 0.215733 10 O pz 130 -0.196744 5 C s 218 -0.171557 9 O pz 247 0.153890 10 O pz Vector 36 Occ=2.000000D+00 E=-4.015407D-01 MO Center= 1.2D+00, -6.2D-01, -2.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.194666 9 O py 280 0.190229 11 N pz 225 0.187540 9 O py 284 0.184877 11 N pz 283 0.179835 11 N py 279 0.170642 11 N py 281 -0.153063 11 N s Vector 37 Occ=2.000000D+00 E=-3.881699D-01 MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.287264 3 O px 7 0.264188 1 O px 11 0.259208 1 O px 69 -0.251917 3 O px 61 -0.192017 3 O px 3 0.177716 1 O px Vector 38 Occ=2.000000D+00 E=-3.614501D-01 MO Center= 8.7D-01, -7.0D-01, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.224411 9 O py 225 0.222175 9 O py 281 0.175341 11 N s 283 -0.172154 11 N py 279 -0.171188 11 N py 155 0.170230 6 C s 217 0.153337 9 O py 280 -0.150115 11 N pz 284 -0.150128 11 N pz Vector 39 Occ=2.000000D+00 E=-3.473861D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.452735 4 C s 67 -0.342913 3 O pz 71 -0.315959 3 O pz 159 -0.278936 6 C s 63 -0.233086 3 O pz 43 -0.195542 2 C s Vector 40 Occ=0.000000D+00 E=-2.299558D-02 MO Center= 3.3D+00, 4.9D-01, -8.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.831342 2 C s 159 1.712730 6 C s 160 1.393656 6 C px 130 1.184241 5 C s 364 -1.179323 18 H s 374 -1.043527 19 H s 198 0.833787 8 C s 344 -0.792513 16 H s 334 -0.725239 15 H s 101 -0.641758 4 C s Vector 41 Occ=0.000000D+00 E=-3.482932D-03 MO Center= 9.5D-01, 9.4D-01, -1.4D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.456404 4 C s 344 -2.319429 16 H s 198 1.986485 8 C s 314 -1.611838 13 H s 159 -1.364625 6 C s 364 1.233112 18 H s 178 1.160386 7 H s 133 -0.866460 5 C pz 161 0.781947 6 C py 131 0.625059 5 C px Vector 42 Occ=0.000000D+00 E= 6.119956D-03 MO Center= 1.5D+00, 1.6D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.151606 8 C s 334 2.349289 15 H s 130 -1.749415 5 C s 161 1.732390 6 C py 43 -1.699992 2 C s 178 1.556241 7 H s 354 -1.522239 17 H s 159 -1.424156 6 C s 131 -1.323692 5 C px 133 -1.276878 5 C pz Vector 43 Occ=0.000000D+00 E= 7.573893D-03 MO Center= 7.2D-01, 1.0D-01, -2.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.923831 8 C s 178 -2.598119 7 H s 374 1.984755 19 H s 130 -1.710245 5 C s 162 1.499453 6 C pz 43 1.407518 2 C s 200 1.352979 8 C py 324 -1.329882 14 H s 159 -1.286417 6 C s 161 1.200859 6 C py Vector 44 Occ=0.000000D+00 E= 1.963172D-02 MO Center= 6.2D-01, -7.9D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.962125 4 C s 354 2.034500 17 H s 314 -1.955104 13 H s 198 -1.219326 8 C s 199 -1.051257 8 C px 159 -0.953963 6 C s 103 0.853784 4 C py 324 -0.810889 14 H s 43 0.748465 2 C s 132 -0.700036 5 C py Vector 45 Occ=0.000000D+00 E= 3.259011D-02 MO Center= -4.6D-01, -1.4D-02, -7.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -9.095273 6 C s 101 8.578694 4 C s 130 -6.136992 5 C s 198 5.568565 8 C s 344 3.855099 16 H s 324 -3.725162 14 H s 131 2.543423 5 C px 103 -2.504517 4 C py 102 2.353905 4 C px 178 2.333425 7 H s Vector 46 Occ=0.000000D+00 E= 3.348711D-02 MO Center= 1.1D+00, 3.0D-01, -1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.364697 4 C s 178 3.564986 7 H s 314 -3.438745 13 H s 160 2.948455 6 C px 43 -2.646465 2 C s 159 -2.462301 6 C s 364 -2.449590 18 H s 344 2.101497 16 H s 133 1.566803 5 C pz 103 1.549294 4 C py Vector 47 Occ=0.000000D+00 E= 3.584002D-02 MO Center= 8.7D-01, 4.2D-01, -9.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.349077 4 C s 198 -5.545978 8 C s 43 -3.899301 2 C s 314 3.468935 13 H s 334 3.099613 15 H s 324 -2.940520 14 H s 103 -2.661463 4 C py 354 2.320095 17 H s 130 2.245606 5 C s 104 2.211633 4 C pz Vector 48 Occ=0.000000D+00 E= 4.637542D-02 MO Center= 5.8D-02, 1.3D-01, 5.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.345533 2 C s 198 5.628058 8 C s 130 -5.256037 5 C s 334 5.167834 15 H s 324 4.638040 14 H s 101 -4.199729 4 C s 103 3.492683 4 C py 344 -3.140912 16 H s 314 -2.955936 13 H s 132 -2.896845 5 C py Vector 49 Occ=0.000000D+00 E= 4.984276D-02 MO Center= -7.9D-01, 4.9D-01, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.627877 4 C s 178 -3.909582 7 H s 131 3.239940 5 C px 162 2.860451 6 C pz 344 -2.835566 16 H s 132 -2.641087 5 C py 334 2.109732 15 H s 102 1.915476 4 C px 198 -1.897595 8 C s 304 1.772366 12 H s Vector 50 Occ=0.000000D+00 E= 5.519920D-02 MO Center= -2.0D-01, 4.6D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -4.324018 8 C s 43 4.291534 2 C s 285 3.586933 11 N s 160 -3.080073 6 C px 334 3.013326 15 H s 178 -2.704568 7 H s 131 2.593491 5 C px 200 -2.585102 8 C py 161 -2.485765 6 C py 132 -2.257515 5 C py Vector 51 Occ=0.000000D+00 E= 6.701054D-02 MO Center= 7.6D-02, 3.0D-01, 2.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.044677 2 C s 198 -5.349352 8 C s 178 4.315149 7 H s 101 -4.233839 4 C s 159 3.661864 6 C s 314 3.210740 13 H s 130 3.177250 5 C s 364 -3.119556 18 H s 161 -3.014470 6 C py 344 -2.895988 16 H s Vector 52 Occ=0.000000D+00 E= 7.903066D-02 MO Center= 6.7D-01, -1.8D-01, -3.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.693830 11 N s 101 -4.572174 4 C s 131 -3.706916 5 C px 160 -3.657218 6 C px 178 3.297197 7 H s 324 -2.818018 14 H s 198 -2.416653 8 C s 374 2.295567 19 H s 130 -2.193400 5 C s 200 -1.988640 8 C py Vector 53 Occ=0.000000D+00 E= 8.294781D-02 MO Center= -1.1D+00, 3.1D-01, 3.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.160625 4 C s 43 -10.661175 2 C s 130 4.090023 5 C s 46 3.332852 2 C pz 104 3.347365 4 C pz 162 3.324085 6 C pz 200 -3.234830 8 C py 45 3.124877 2 C py 160 -2.793433 6 C px 198 -2.664545 8 C s Vector 54 Occ=0.000000D+00 E= 9.054733D-02 MO Center= 4.0D-03, -1.7D-01, -6.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.510258 4 C s 159 -8.072877 6 C s 160 -7.376958 6 C px 43 -7.221191 2 C s 285 5.931266 11 N s 324 3.673379 14 H s 178 3.586760 7 H s 130 -3.263002 5 C s 314 -2.826883 13 H s 46 2.727256 2 C pz Vector 55 Occ=0.000000D+00 E= 9.510358D-02 MO Center= 1.6D-01, -2.5D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.613178 8 C s 43 9.805097 2 C s 101 -7.646786 4 C s 130 -7.653258 5 C s 161 7.610953 6 C py 104 -5.455416 4 C pz 200 3.624772 8 C py 285 -3.148842 11 N s 324 -3.049652 14 H s 199 2.940933 8 C px Vector 56 Occ=0.000000D+00 E= 9.895793D-02 MO Center= -2.6D-02, 2.5D-01, 4.9D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.215176 6 C s 101 6.123987 4 C s 43 4.329547 2 C s 130 -3.921692 5 C s 161 -3.741880 6 C py 102 3.155602 4 C px 131 2.954205 5 C px 200 2.804415 8 C py 72 -2.655436 3 O s 160 1.830200 6 C px Vector 57 Occ=0.000000D+00 E= 1.040944D-01 MO Center= -5.3D-01, 2.4D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.554822 4 C s 159 -8.799394 6 C s 131 8.032869 5 C px 162 5.103273 6 C pz 102 4.422589 4 C px 43 -3.858418 2 C s 201 -3.444292 8 C pz 161 -3.386437 6 C py 46 3.248175 2 C pz 344 -2.493274 16 H s Vector 58 Occ=0.000000D+00 E= 1.093670D-01 MO Center= 5.8D-01, 1.8D-01, -9.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.862545 6 C s 130 15.586226 5 C s 198 -13.849500 8 C s 101 -12.266377 4 C s 160 8.147537 6 C px 285 -7.174607 11 N s 162 -5.376212 6 C pz 199 -5.184805 8 C px 102 -4.799586 4 C px 131 -4.288320 5 C px Vector 59 Occ=0.000000D+00 E= 1.183268D-01 MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.863926 8 C s 43 11.363027 2 C s 161 4.504866 6 C py 101 -4.331107 4 C s 314 -4.246627 13 H s 132 3.821099 5 C py 344 -3.745694 16 H s 133 -3.694218 5 C pz 334 -3.561752 15 H s 200 3.155722 8 C py Vector 60 Occ=0.000000D+00 E= 1.227271D-01 MO Center= 8.6D-01, 3.5D-01, 4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.639624 4 C s 159 -15.509381 6 C s 131 8.712964 5 C px 130 -7.574886 5 C s 178 7.269432 7 H s 43 -3.888588 2 C s 162 -3.538122 6 C pz 102 3.384961 4 C px 304 2.569931 12 H s 160 -2.338343 6 C px Vector 61 Occ=0.000000D+00 E= 1.307506D-01 MO Center= 5.4D-01, 1.4D-02, -2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.905733 8 C s 43 17.609781 2 C s 104 -8.700855 4 C pz 161 -8.456324 6 C py 159 7.866538 6 C s 131 6.950841 5 C px 101 -6.858696 4 C s 130 5.841106 5 C s 178 -5.413893 7 H s 133 5.090598 5 C pz Vector 62 Occ=0.000000D+00 E= 1.354480D-01 MO Center= -6.0D-01, 9.5D-01, 4.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.384956 8 C s 130 -8.850869 5 C s 178 7.244096 7 H s 159 -6.435838 6 C s 132 5.957710 5 C py 161 5.896849 6 C py 101 -5.181850 4 C s 334 -5.138579 15 H s 102 4.331854 4 C px 200 4.077762 8 C py Vector 63 Occ=0.000000D+00 E= 1.400108D-01 MO Center= 7.0D-02, 6.8D-01, -3.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -26.485939 8 C s 159 25.075752 6 C s 130 20.103179 5 C s 101 -18.648523 4 C s 161 -11.378446 6 C py 162 -9.583889 6 C pz 131 -8.428810 5 C px 285 -7.320095 11 N s 133 7.230112 5 C pz 102 -6.643659 4 C px Vector 64 Occ=0.000000D+00 E= 1.438284D-01 MO Center= 1.1D-02, 6.6D-02, -8.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 24.340486 8 C s 101 20.929754 4 C s 43 -16.446541 2 C s 159 -16.338974 6 C s 130 -10.662050 5 C s 161 7.490711 6 C py 46 6.705137 2 C pz 200 6.483642 8 C py 344 5.241916 16 H s 104 5.158777 4 C pz Vector 65 Occ=0.000000D+00 E= 1.477254D-01 MO Center= -3.1D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 9.943807 14 H s 103 7.312328 4 C py 101 -7.233317 4 C s 130 -6.969484 5 C s 198 4.883403 8 C s 199 4.267243 8 C px 344 4.227441 16 H s 43 4.170748 2 C s 159 -4.017154 6 C s 314 -3.851717 13 H s Vector 66 Occ=0.000000D+00 E= 1.509806D-01 MO Center= 9.4D-01, 8.9D-01, -3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.445383 4 C s 162 7.588806 6 C pz 178 -7.567258 7 H s 103 6.890082 4 C py 43 -6.825365 2 C s 132 -6.719097 5 C py 324 6.074172 14 H s 160 5.357674 6 C px 133 -5.236550 5 C pz 285 -5.100416 11 N s Vector 67 Occ=0.000000D+00 E= 1.614484D-01 MO Center= 8.8D-02, 1.3D-01, -9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.194220 4 C s 198 8.359677 8 C s 344 7.134001 16 H s 324 -6.614809 14 H s 132 6.233353 5 C py 159 -6.190873 6 C s 160 5.926395 6 C px 133 4.961504 5 C pz 334 -4.776583 15 H s 103 -3.566248 4 C py Vector 68 Occ=0.000000D+00 E= 1.639809D-01 MO Center= -4.8D-02, 4.2D-01, 5.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.461495 2 C s 198 -15.103891 8 C s 102 11.619957 4 C px 161 -8.281037 6 C py 160 7.799736 6 C px 46 -6.655806 2 C pz 159 -6.669901 6 C s 131 6.469307 5 C px 314 5.369046 13 H s 133 5.085388 5 C pz Vector 69 Occ=0.000000D+00 E= 1.685853D-01 MO Center= 1.2D+00, -4.2D-01, -3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.994582 4 C s 159 -20.942106 6 C s 43 -11.002145 2 C s 131 9.401830 5 C px 102 7.784011 4 C px 161 -6.824266 6 C py 198 -6.145088 8 C s 133 4.794149 5 C pz 130 -4.352164 5 C s 132 -4.091172 5 C py Vector 70 Occ=0.000000D+00 E= 1.727970D-01 MO Center= 7.4D-02, 9.2D-01, 3.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.743076 2 C s 130 -23.043781 5 C s 159 -18.462840 6 C s 198 13.723322 8 C s 131 8.170426 5 C px 102 7.915487 4 C px 334 7.125396 15 H s 132 -6.508896 5 C py 103 6.197402 4 C py 324 5.877842 14 H s Vector 71 Occ=0.000000D+00 E= 1.802150D-01 MO Center= 8.5D-01, 1.1D-01, -8.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.371924 4 C s 43 -22.489638 2 C s 104 9.008251 4 C pz 132 -8.639950 5 C py 159 -8.379631 6 C s 103 6.610576 4 C py 46 5.336040 2 C pz 162 4.985061 6 C pz 334 4.815815 15 H s 133 -4.211488 5 C pz Vector 72 Occ=0.000000D+00 E= 1.985779D-01 MO Center= 1.9D+00, 6.4D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.972574 4 C s 159 -23.935638 6 C s 131 14.579087 5 C px 130 -10.304251 5 C s 102 9.859405 4 C px 178 5.536314 7 H s 132 -4.693855 5 C py 43 -3.640721 2 C s 133 3.433396 5 C pz 198 3.373055 8 C s Vector 73 Occ=0.000000D+00 E= 2.032429D-01 MO Center= 1.1D+00, 5.4D-01, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.885059 4 C s 159 -32.767529 6 C s 130 -18.883478 5 C s 198 18.028316 8 C s 131 16.161717 5 C px 162 11.493991 6 C pz 102 9.538441 4 C px 43 -9.057927 2 C s 285 6.824446 11 N s 132 -6.030879 5 C py Vector 74 Occ=0.000000D+00 E= 2.123304D-01 MO Center= 1.1D+00, -2.1D-03, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.861242 4 C s 43 -28.204844 2 C s 198 -26.694625 8 C s 130 12.765437 5 C s 161 -10.812187 6 C py 132 -9.817790 5 C py 162 9.627705 6 C pz 104 8.756481 4 C pz 285 8.662248 11 N s 131 7.040488 5 C px Vector 75 Occ=0.000000D+00 E= 2.185356D-01 MO Center= 1.0D+00, -2.7D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 21.261432 8 C s 101 14.292767 4 C s 285 -9.328511 11 N s 160 7.780320 6 C px 162 7.451954 6 C pz 178 -7.392902 7 H s 155 6.153457 6 C s 159 -5.567087 6 C s 200 5.423525 8 C py 43 -5.369937 2 C s Vector 76 Occ=0.000000D+00 E= 2.271838D-01 MO Center= 4.0D-01, 3.9D-02, 5.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.825567 2 C s 198 -8.363598 8 C s 161 -7.377864 6 C py 162 -4.995177 6 C pz 159 -4.232734 6 C s 304 -4.241096 12 H s 199 -4.196474 8 C px 285 4.198061 11 N s 14 -4.078133 1 O s 194 3.842197 8 C s Vector 77 Occ=0.000000D+00 E= 2.346254D-01 MO Center= -3.2D-01, -5.8D-01, 2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.049736 8 C s 130 -11.125278 5 C s 159 -9.433206 6 C s 161 7.010219 6 C py 43 6.125141 2 C s 133 -4.703844 5 C pz 194 -3.471245 8 C s 160 3.206523 6 C px 200 3.155366 8 C py 126 2.674558 5 C s Vector 78 Occ=0.000000D+00 E= 2.422106D-01 MO Center= -1.1D-01, 5.6D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.724427 4 C s 43 -11.543612 2 C s 198 -9.874234 8 C s 104 7.710702 4 C pz 130 7.259416 5 C s 132 -6.872467 5 C py 133 -6.443367 5 C pz 334 4.599222 15 H s 344 -3.944594 16 H s 343 -3.860956 16 H s Vector 79 Occ=0.000000D+00 E= 2.457330D-01 MO Center= -4.2D-01, -7.6D-01, 4.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.889308 4 C s 43 -9.670361 2 C s 159 -5.695962 6 C s 39 -5.128074 2 C s 194 4.649047 8 C s 14 4.247036 1 O s 285 -3.800460 11 N s 131 3.398390 5 C px 198 3.314518 8 C s 227 -3.035559 9 O s Vector 80 Occ=0.000000D+00 E= 2.539894D-01 MO Center= -3.9D-01, 3.4D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.796616 2 C s 198 -14.405956 8 C s 161 -9.008681 6 C py 101 -8.900416 4 C s 104 -5.557168 4 C pz 285 5.521199 11 N s 133 4.789795 5 C pz 46 -4.478288 2 C pz 103 -4.134819 4 C py 131 4.036567 5 C px Vector 81 Occ=0.000000D+00 E= 2.624573D-01 MO Center= -3.2D-02, 8.8D-01, 7.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 37.896003 2 C s 101 -20.026590 4 C s 104 -9.754070 4 C pz 131 7.371323 5 C px 46 -6.939214 2 C pz 159 6.464881 6 C s 344 -6.385717 16 H s 44 5.787436 2 C px 178 -5.281376 7 H s 14 -5.209587 1 O s Vector 82 Occ=0.000000D+00 E= 2.656187D-01 MO Center= 3.3D-01, 5.5D-01, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.241020 6 C s 130 17.976620 5 C s 43 -12.590771 2 C s 198 -11.184126 8 C s 285 -8.533290 11 N s 102 -7.299781 4 C px 103 6.928438 4 C py 101 -6.570381 4 C s 131 -6.320744 5 C px 126 -5.177411 5 C s Vector 83 Occ=0.000000D+00 E= 2.724181D-01 MO Center= 9.0D-01, -7.5D-01, -5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -10.666287 6 C s 101 10.339170 4 C s 285 9.970640 11 N s 178 6.211216 7 H s 130 -5.972553 5 C s 160 -5.377234 6 C px 131 4.858897 5 C px 132 3.956274 5 C py 133 3.921325 5 C pz 334 -3.664945 15 H s Vector 84 Occ=0.000000D+00 E= 2.837260D-01 MO Center= 2.5D-01, -6.8D-01, 1.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 32.727851 4 C s 159 -23.455096 6 C s 43 -18.796420 2 C s 198 14.685101 8 C s 130 -11.133728 5 C s 162 8.579985 6 C pz 104 8.417882 4 C pz 161 7.985564 6 C py 131 6.509523 5 C px 285 6.253592 11 N s Vector 85 Occ=0.000000D+00 E= 2.919406D-01 MO Center= 2.8D-01, -2.7D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.660388 8 C s 159 -24.017369 6 C s 130 -20.292595 5 C s 101 19.262311 4 C s 285 13.273516 11 N s 162 11.937559 6 C pz 160 -9.672247 6 C px 161 8.076780 6 C py 43 -7.639160 2 C s 178 -7.528763 7 H s Vector 86 Occ=0.000000D+00 E= 2.948431D-01 MO Center= -3.2D-01, 5.5D-02, 5.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.716743 4 C s 159 -32.396085 6 C s 198 22.427790 8 C s 130 -19.276712 5 C s 43 -10.282478 2 C s 131 6.480159 5 C px 285 6.316430 11 N s 200 6.284452 8 C py 102 5.435051 4 C px 161 4.551014 6 C py Vector 87 Occ=0.000000D+00 E= 3.007657D-01 MO Center= -1.3D-01, -4.7D-01, -9.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.041122 4 C s 43 -13.647788 2 C s 160 -9.150232 6 C px 285 8.475696 11 N s 159 -7.914488 6 C s 103 6.887673 4 C py 162 6.141837 6 C pz 324 5.695491 14 H s 131 5.548600 5 C px 132 -5.465345 5 C py Vector 88 Occ=0.000000D+00 E= 3.069465D-01 MO Center= 5.3D-01, -1.1D+00, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.514767 11 N s 101 -4.134433 4 C s 200 -3.985985 8 C py 131 -3.957809 5 C px 353 -3.720961 17 H s 43 3.632164 2 C s 363 -3.409931 18 H s 198 -3.193885 8 C s 103 -2.619983 4 C py 159 2.221922 6 C s Vector 89 Occ=0.000000D+00 E= 3.111109D-01 MO Center= -3.4D-01, -5.7D-01, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.179627 4 C s 159 -12.774584 6 C s 198 11.621382 8 C s 43 -7.226383 2 C s 160 6.617416 6 C px 161 6.202024 6 C py 103 -5.995069 4 C py 130 -5.766045 5 C s 285 -5.671874 11 N s 303 5.440346 12 H s Vector 90 Occ=0.000000D+00 E= 3.161837D-01 MO Center= -1.1D+00, -2.0D-01, 5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.506330 4 C s 43 -9.729264 2 C s 159 -8.979834 6 C s 160 7.671100 6 C px 130 -4.447543 5 C s 198 4.217888 8 C s 14 3.999988 1 O s 324 -3.943449 14 H s 39 -3.915764 2 C s 304 3.801775 12 H s Vector 91 Occ=0.000000D+00 E= 3.223152D-01 MO Center= -2.9D-01, -2.3D-01, -4.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.944048 4 C s 198 -8.038399 8 C s 162 7.954047 6 C pz 43 -7.209846 2 C s 159 -6.724467 6 C s 324 -4.424352 14 H s 161 -4.381861 6 C py 103 -4.257554 4 C py 256 3.936043 10 O s 178 -3.821604 7 H s Vector 92 Occ=0.000000D+00 E= 3.290730D-01 MO Center= -2.6D-01, 2.3D-01, 6.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.010796 4 C s 43 -17.967227 2 C s 162 10.948122 6 C pz 159 -10.726323 6 C s 160 -9.409022 6 C px 198 6.864799 8 C s 303 6.869476 12 H s 131 5.049466 5 C px 256 5.059818 10 O s 14 -4.649511 1 O s Vector 93 Occ=0.000000D+00 E= 3.311851D-01 MO Center= -1.0D-01, 1.0D+00, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.157062 4 C s 43 -19.330592 2 C s 159 -9.680262 6 C s 104 5.404669 4 C pz 103 -4.789084 4 C py 46 4.519064 2 C pz 130 4.142147 5 C s 334 -4.126367 15 H s 178 3.919977 7 H s 45 3.770515 2 C py Vector 94 Occ=0.000000D+00 E= 3.408789D-01 MO Center= -8.7D-01, -5.5D-01, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.033980 8 C s 43 -8.630721 2 C s 103 7.837178 4 C py 161 7.755666 6 C py 102 -7.005395 4 C px 314 -6.291356 13 H s 101 -5.773015 4 C s 160 -4.808143 6 C px 131 -4.381280 5 C px 201 4.216096 8 C pz Vector 95 Occ=0.000000D+00 E= 3.427366D-01 MO Center= -8.2D-01, -2.6D-01, 4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.578458 4 C s 198 17.951508 8 C s 159 -17.400494 6 C s 130 -10.933889 5 C s 160 7.162601 6 C px 161 5.950504 6 C py 285 -5.899678 11 N s 102 3.964153 4 C px 256 -3.908367 10 O s 103 3.618498 4 C py Vector 96 Occ=0.000000D+00 E= 3.568119D-01 MO Center= -9.0D-01, 9.8D-01, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.591521 11 N s 101 6.621442 4 C s 178 5.974171 7 H s 43 5.513840 2 C s 162 -5.496281 6 C pz 46 -5.129349 2 C pz 160 -5.013279 6 C px 131 4.820242 5 C px 102 4.625068 4 C px 227 -4.317610 9 O s Vector 97 Occ=0.000000D+00 E= 3.652260D-01 MO Center= -8.2D-01, 5.4D-01, 8.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.024709 2 C s 285 13.906229 11 N s 101 -11.279010 4 C s 160 -5.949285 6 C px 130 -5.597595 5 C s 104 -5.078477 4 C pz 103 4.483400 4 C py 303 4.322776 12 H s 72 -3.864328 3 O s 353 -3.629802 17 H s Vector 98 Occ=0.000000D+00 E= 3.779457D-01 MO Center= -1.8D-01, 6.8D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 34.110071 5 C s 198 -26.920623 8 C s 159 23.382432 6 C s 43 -20.275543 2 C s 101 18.586729 4 C s 161 -9.536211 6 C py 285 -7.239567 11 N s 46 7.117033 2 C pz 178 -7.091350 7 H s 177 -6.639960 7 H s Vector 99 Occ=0.000000D+00 E= 3.836057D-01 MO Center= -2.5D-01, 1.2D+00, -7.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.344381 2 C s 130 -9.599004 5 C s 159 -9.565610 6 C s 72 -7.067847 3 O s 285 -6.428169 11 N s 102 5.291898 4 C px 131 5.097614 5 C px 324 4.298820 14 H s 162 4.235363 6 C pz 46 -4.092122 2 C pz Vector 100 Occ=0.000000D+00 E= 3.937738D-01 MO Center= 6.2D-01, -5.7D-01, -7.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 44.140055 4 C s 159 -25.045014 6 C s 198 -14.799688 8 C s 256 14.587157 10 O s 131 12.888216 5 C px 102 10.836171 4 C px 285 10.819261 11 N s 162 8.679220 6 C pz 130 -8.152856 5 C s 132 -7.965573 5 C py Vector 101 Occ=0.000000D+00 E= 4.032165D-01 MO Center= -5.1D-01, -6.7D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.414352 4 C s 159 -18.617078 6 C s 130 -11.487179 5 C s 285 11.270333 11 N s 162 9.308416 6 C pz 256 8.606005 10 O s 131 7.588978 5 C px 43 -7.095689 2 C s 132 -7.107658 5 C py 102 6.022656 4 C px Vector 102 Occ=0.000000D+00 E= 4.129082D-01 MO Center= -6.0D-02, -2.2D-01, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.037045 4 C s 159 -19.097349 6 C s 198 -14.668701 8 C s 285 13.392784 11 N s 43 10.901989 2 C s 131 10.950458 5 C px 14 -10.361609 1 O s 102 9.752541 4 C px 161 -8.798171 6 C py 130 -7.023026 5 C s Vector 103 Occ=0.000000D+00 E= 4.236587D-01 MO Center= -3.4D-01, -2.1D-01, 2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -24.844603 4 C s 43 23.933437 2 C s 14 -13.810325 1 O s 159 8.795168 6 C s 303 8.553942 12 H s 39 7.295215 2 C s 285 -5.435018 11 N s 227 -5.317768 9 O s 198 4.196058 8 C s 45 -4.034761 2 C py Vector 104 Occ=0.000000D+00 E= 4.349216D-01 MO Center= -2.4D-01, 3.0D-01, 1.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.197847 4 C s 159 -11.623775 6 C s 14 -6.187394 1 O s 130 -5.360167 5 C s 102 5.297485 4 C px 131 4.801265 5 C px 126 -4.653090 5 C s 132 -4.616712 5 C py 285 4.369685 11 N s 160 -2.610336 6 C px Vector 105 Occ=0.000000D+00 E= 4.512831D-01 MO Center= 2.5D-01, -5.7D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.725173 4 C s 285 8.855550 11 N s 256 -5.883095 10 O s 162 5.270650 6 C pz 39 5.080824 2 C s 160 -4.715374 6 C px 303 -4.270896 12 H s 199 4.046934 8 C px 103 3.727083 4 C py 133 -3.741275 5 C pz Vector 106 Occ=0.000000D+00 E= 4.654945D-01 MO Center= -5.0D-01, 9.5D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.525332 2 C s 14 -8.152424 1 O s 285 -7.264611 11 N s 103 6.244783 4 C py 39 5.763340 2 C s 101 -5.418667 4 C s 160 4.902821 6 C px 132 -4.816819 5 C py 227 4.685444 9 O s 198 -4.264265 8 C s Vector 107 Occ=0.000000D+00 E= 4.688204D-01 MO Center= -1.8D-01, 3.1D-01, -3.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.829936 8 C s 159 -23.829983 6 C s 130 -20.472891 5 C s 101 16.633391 4 C s 97 10.569044 4 C s 200 7.655566 8 C py 131 7.105934 5 C px 227 -6.553796 9 O s 161 6.218408 6 C py 43 4.907531 2 C s Vector 108 Occ=0.000000D+00 E= 4.767954D-01 MO Center= 9.0D-01, 1.5D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.837758 8 C s 101 -7.171248 4 C s 256 -5.988421 10 O s 285 -5.722873 11 N s 194 5.669634 8 C s 155 4.671700 6 C s 126 4.645510 5 C s 161 4.444100 6 C py 227 -4.339642 9 O s 200 4.311805 8 C py Vector 109 Occ=0.000000D+00 E= 4.958709D-01 MO Center= -9.1D-01, 9.8D-01, 3.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.749001 3 O s 39 -5.707317 2 C s 43 -5.659038 2 C s 101 -4.827030 4 C s 103 4.706089 4 C py 155 4.260879 6 C s 133 -4.169946 5 C pz 41 -3.478167 2 C py 159 3.248867 6 C s 323 3.182266 14 H s Vector 110 Occ=0.000000D+00 E= 5.028939D-01 MO Center= 2.2D-03, 9.7D-01, -4.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.652360 2 C s 155 9.951990 6 C s 194 -7.152976 8 C s 39 6.167965 2 C s 133 -5.788175 5 C pz 14 -5.440886 1 O s 344 -4.373412 16 H s 72 -3.704427 3 O s 285 -3.589471 11 N s 132 -3.255327 5 C py center of mass -------------- x = -0.05045491 y = -0.02836472 z = 0.03707590 moments of inertia (a.u.) ------------------ 1483.209228737588 521.673338994923 421.294964707255 521.673338994923 1525.923018255379 -318.913971267736 421.294964707255 -318.913971267736 2196.494324153391 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.125915 0.002981 0.002981 2.119953 1 0 1 0 0.138052 -0.368339 -0.368339 0.874729 1 0 0 1 -1.022942 -0.110336 -0.110336 -0.802270 2 2 0 0 -40.182626 -327.860708 -327.860708 615.538789 2 1 1 0 3.853608 134.070639 134.070639 -264.287669 2 1 0 1 5.483534 109.079500 109.079500 -212.675466 2 0 2 0 -54.107077 -307.408176 -307.408176 560.709276 2 0 1 1 -6.641170 -79.243945 -79.243945 151.846719 2 0 0 2 -46.726305 -134.365742 -134.365742 222.005179 Line search: step= 1.00 grad=-2.3D-05 hess= 7.2D-06 energy= -551.617314 mode=downhill new step= 1.59 predicted energy= -551.617316 -------- Step 8 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.70093315 0.12924651 1.45954792 2 C 6.0000 -1.52344401 1.25019821 0.75117088 3 O 8.0000 -1.66882343 2.33056673 1.24815129 4 C 6.0000 -1.07844775 1.06802383 -0.69067901 5 C 6.0000 0.45086879 1.01131502 -0.78643004 6 C 6.0000 1.12733911 -0.10811508 0.02123130 7 H 1.0000 0.87599326 0.01315619 1.07609930 8 C 6.0000 0.56655312 -1.46792445 -0.40667833 9 O 8.0000 -0.53989298 -1.84068620 -0.10182322 10 O 8.0000 1.37023515 -2.19209462 -1.16294736 11 N 7.0000 2.57243106 -0.08905057 -0.21590277 12 H 1.0000 -1.47366113 -0.65733540 0.92819295 13 H 1.0000 -1.42914745 1.93346227 -1.24614084 14 H 1.0000 -1.52248794 0.17233479 -1.12063001 15 H 1.0000 0.85869263 1.95715221 -0.42534202 16 H 1.0000 0.73822977 0.90589962 -1.83521571 17 H 1.0000 2.21253062 -1.69397508 -1.21013473 18 H 1.0000 3.09479782 -0.27574671 0.62986230 19 H 1.0000 2.87593700 0.80821157 -0.57065157 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 572.9166724065 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.2295031854 0.9014937787 -0.7750936383 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.10283E-06 Largest S eigenvalue : 6.10283E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.10D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 509.3 Time prior to 1st pass: 509.3 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6172799006 -1.12D+03 7.93D-05 1.98D-04 515.2 d= 0,ls=0.0,diis 2 -551.6173143066 -3.44D-05 1.03D-05 7.12D-06 521.1 d= 0,ls=0.0,diis 3 -551.6173159959 -1.69D-06 4.66D-06 2.03D-06 527.0 d= 0,ls=0.0,diis 4 -551.6173161016 -1.06D-07 2.11D-06 1.93D-06 532.9 Total DFT energy = -551.617316101644 One electron energy = -1888.965658072744 Coulomb energy = 836.096703511631 Exchange-Corr. energy = -71.665033947025 Nuclear repulsion energy = 572.916672406494 Numeric. integr. density = 78.000050883415 Total iterative time = 23.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.057008D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566409 4 C s 89 0.453240 4 C s Vector 11 Occ=2.000000D+00 E=-1.263590D+00 MO Center= 8.0D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.396352 10 O s 219 0.251925 9 O s 252 0.244872 10 O s 190 0.228784 8 C s Vector 12 Occ=2.000000D+00 E=-1.226415D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390225 1 O s 64 0.263310 3 O s 10 0.235039 1 O s 35 0.233143 2 C s 68 0.154906 3 O s Vector 13 Occ=2.000000D+00 E=-1.174777D+00 MO Center= 2.8D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403159 9 O s 248 -0.308500 10 O s 223 0.297751 9 O s 252 -0.201210 10 O s Vector 14 Occ=2.000000D+00 E=-1.138767D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394927 3 O s 6 -0.330147 1 O s 68 0.271087 3 O s 10 -0.214304 1 O s Vector 15 Occ=2.000000D+00 E=-1.052992D+00 MO Center= 2.1D+00, -1.6D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419855 11 N s 281 0.226776 11 N s 151 0.222529 6 C s Vector 16 Occ=2.000000D+00 E=-9.238597D-01 MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304878 5 C s 93 0.265931 4 C s 277 -0.173841 11 N s Vector 17 Occ=2.000000D+00 E=-8.335601D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.289482 6 C s 93 -0.262566 4 C s 277 -0.162290 11 N s 190 0.161209 8 C s Vector 18 Occ=2.000000D+00 E=-7.588231D-01 MO Center= 2.2D-01, 3.7D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.299370 5 C s 190 -0.200847 8 C s 93 -0.168534 4 C s 35 -0.163645 2 C s Vector 19 Occ=2.000000D+00 E=-7.212022D-01 MO Center= 9.1D-01, -1.5D+00, -6.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.260911 10 O px 190 -0.194759 8 C s 245 0.175538 10 O px 253 0.166093 10 O px 155 0.151364 6 C s Vector 20 Occ=2.000000D+00 E=-6.954370D-01 MO Center= -1.2D+00, 2.5D-01, 8.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.283912 1 O py 35 0.250599 2 C s 4 0.191003 1 O py 12 0.175303 1 O py Vector 21 Occ=2.000000D+00 E=-6.439306D-01 MO Center= 7.0D-01, -2.5D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.154804 8 C s Vector 22 Occ=2.000000D+00 E=-6.236293D-01 MO Center= 1.4D+00, 8.7D-02, -4.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.171092 11 N pz 362 0.160086 18 H s Vector 23 Occ=2.000000D+00 E=-6.026390D-01 MO Center= 8.4D-01, -3.6D-01, -2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.183607 11 N px 152 0.168758 6 C px 156 0.150073 6 C px Vector 24 Occ=2.000000D+00 E=-5.910900D-01 MO Center= -2.8D-01, 3.2D-01, -2.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.167760 2 C s Vector 25 Occ=2.000000D+00 E=-5.768844D-01 MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.202680 9 O px 224 0.152042 9 O px Vector 26 Occ=2.000000D+00 E=-5.534970D-01 MO Center= 4.1D-01, -6.8D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176362 10 O pz 191 0.168867 8 C px Vector 27 Occ=2.000000D+00 E=-5.422038D-01 MO Center= -7.8D-01, 4.1D-01, 3.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.257007 4 C s 9 -0.188387 1 O pz 43 -0.160942 2 C s 159 -0.157450 6 C s 66 0.150747 3 O py Vector 28 Occ=2.000000D+00 E=-5.326448D-01 MO Center= -5.7D-01, 7.6D-01, 4.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.208570 4 C s 36 -0.160572 2 C px 159 -0.158182 6 C s Vector 29 Occ=2.000000D+00 E=-5.214969D-01 MO Center= -2.8D-01, 5.4D-01, 4.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.170238 10 O py Vector 30 Occ=2.000000D+00 E=-4.937246D-01 MO Center= -2.4D-02, -2.2D-01, -3.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.160236 5 C s Vector 31 Occ=2.000000D+00 E=-4.780637D-01 MO Center= -1.9D-01, 2.1D-02, -9.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.247512 6 C s 130 0.245454 5 C s 198 -0.221833 8 C s 250 0.172534 10 O py Vector 32 Occ=2.000000D+00 E=-4.639593D-01 MO Center= 1.4D-02, 4.6D-01, -3.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.169337 8 C s Vector 33 Occ=2.000000D+00 E=-4.490813D-01 MO Center= -1.2D-01, 5.0D-01, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.214252 5 C px 94 0.202506 4 C px 127 -0.178015 5 C px Vector 34 Occ=2.000000D+00 E=-4.301409D-01 MO Center= -7.4D-01, 6.9D-01, 4.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.204336 1 O pz 13 0.164710 1 O pz Vector 35 Occ=2.000000D+00 E=-4.174407D-01 MO Center= 3.2D-01, -1.7D+00, -5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.342616 4 C s 159 -0.309890 6 C s 222 -0.255340 9 O pz 226 -0.230069 9 O pz 251 0.229918 10 O pz 255 0.215362 10 O pz 130 -0.199280 5 C s 218 -0.170892 9 O pz 247 0.153603 10 O pz Vector 36 Occ=2.000000D+00 E=-4.014132D-01 MO Center= 1.2D+00, -6.2D-01, -2.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.195147 9 O py 280 0.190698 11 N pz 225 0.188000 9 O py 284 0.185418 11 N pz 283 0.178669 11 N py 279 0.169400 11 N py 281 -0.152979 11 N s Vector 37 Occ=2.000000D+00 E=-3.882881D-01 MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.287326 3 O px 7 0.264091 1 O px 11 0.259100 1 O px 69 -0.251954 3 O px 61 -0.192058 3 O px 3 0.177656 1 O px Vector 38 Occ=2.000000D+00 E=-3.614694D-01 MO Center= 8.7D-01, -7.0D-01, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.224025 9 O py 225 0.221813 9 O py 281 0.176040 11 N s 283 -0.171737 11 N py 155 0.170353 6 C s 279 -0.170806 11 N py 217 0.153073 9 O py 280 -0.150814 11 N pz 284 -0.150803 11 N pz Vector 39 Occ=2.000000D+00 E=-3.474823D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.451622 4 C s 67 -0.342856 3 O pz 71 -0.315889 3 O pz 159 -0.278723 6 C s 63 -0.233048 3 O pz 43 -0.195697 2 C s Vector 40 Occ=0.000000D+00 E=-2.294594D-02 MO Center= 3.3D+00, 4.9D-01, -7.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.833744 2 C s 159 1.719198 6 C s 160 1.397865 6 C px 130 1.182190 5 C s 364 -1.179622 18 H s 374 -1.045659 19 H s 198 0.836620 8 C s 344 -0.792945 16 H s 334 -0.723300 15 H s 101 -0.646285 4 C s Vector 41 Occ=0.000000D+00 E=-3.474819D-03 MO Center= 9.3D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.440798 4 C s 344 -2.314638 16 H s 198 2.013047 8 C s 314 -1.622450 13 H s 159 -1.361944 6 C s 364 1.232049 18 H s 178 1.153811 7 H s 133 -0.866167 5 C pz 161 0.792238 6 C py 131 0.613538 5 C px Vector 42 Occ=0.000000D+00 E= 6.139028D-03 MO Center= 1.5D+00, 1.6D-01, -4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.228974 8 C s 334 2.368119 15 H s 130 -1.772377 5 C s 161 1.755862 6 C py 43 -1.681536 2 C s 354 -1.518946 17 H s 178 1.501997 7 H s 159 -1.452244 6 C s 131 -1.336391 5 C px 133 -1.305505 5 C pz Vector 43 Occ=0.000000D+00 E= 7.616781D-03 MO Center= 7.1D-01, 1.1D-01, -2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.806101 8 C s 178 -2.644643 7 H s 374 1.981539 19 H s 130 -1.650298 5 C s 162 1.518444 6 C pz 43 1.470454 2 C s 200 1.333958 8 C py 324 -1.302460 14 H s 159 -1.246351 6 C s 161 1.136495 6 C py Vector 44 Occ=0.000000D+00 E= 1.959372D-02 MO Center= 6.3D-01, -8.0D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.977216 4 C s 354 2.037458 17 H s 314 -1.940606 13 H s 198 -1.234298 8 C s 199 -1.047181 8 C px 159 -0.972801 6 C s 103 0.842884 4 C py 324 -0.811312 14 H s 43 0.739850 2 C s 132 -0.698454 5 C py Vector 45 Occ=0.000000D+00 E= 3.256146D-02 MO Center= -4.6D-01, -9.4D-03, -7.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -9.073402 6 C s 101 8.477316 4 C s 130 -6.122078 5 C s 198 5.593694 8 C s 344 3.799758 16 H s 324 -3.735380 14 H s 103 -2.536198 4 C py 131 2.535162 5 C px 102 2.356002 4 C px 374 -2.337301 19 H s Vector 46 Occ=0.000000D+00 E= 3.347247D-02 MO Center= 1.1D+00, 3.0D-01, -1.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.467362 4 C s 178 3.613172 7 H s 314 -3.419667 13 H s 160 3.000827 6 C px 159 -2.613731 6 C s 43 -2.587168 2 C s 364 -2.427518 18 H s 344 2.184786 16 H s 133 1.610953 5 C pz 103 1.515740 4 C py Vector 47 Occ=0.000000D+00 E= 3.588722D-02 MO Center= 8.6D-01, 4.2D-01, -9.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.390858 4 C s 198 -5.514706 8 C s 43 -3.912225 2 C s 314 3.463416 13 H s 334 3.104180 15 H s 324 -2.938723 14 H s 103 -2.656260 4 C py 354 2.310408 17 H s 130 2.239631 5 C s 104 2.223143 4 C pz Vector 48 Occ=0.000000D+00 E= 4.647860D-02 MO Center= 4.9D-02, 1.3D-01, 5.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.392277 2 C s 198 5.627255 8 C s 130 -5.251934 5 C s 334 5.159412 15 H s 324 4.644486 14 H s 101 -4.278030 4 C s 103 3.473817 4 C py 344 -3.151193 16 H s 314 -2.934839 13 H s 132 -2.884772 5 C py Vector 49 Occ=0.000000D+00 E= 4.973160D-02 MO Center= -8.0D-01, 5.1D-01, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.585871 4 C s 178 -3.891042 7 H s 131 3.195878 5 C px 162 2.848905 6 C pz 344 -2.855838 16 H s 132 -2.632722 5 C py 334 2.111479 15 H s 102 1.887652 4 C px 198 -1.852633 8 C s 304 1.767759 12 H s Vector 50 Occ=0.000000D+00 E= 5.513227D-02 MO Center= -1.8D-01, 4.5D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -4.322003 8 C s 43 4.288192 2 C s 285 3.575724 11 N s 160 -3.090704 6 C px 334 3.023216 15 H s 178 -2.745818 7 H s 131 2.590014 5 C px 200 -2.591203 8 C py 161 -2.473482 6 C py 132 -2.261976 5 C py Vector 51 Occ=0.000000D+00 E= 6.701150D-02 MO Center= 8.0D-02, 3.0D-01, 2.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.998136 2 C s 198 -5.419162 8 C s 178 4.339058 7 H s 101 -4.152583 4 C s 159 3.650673 6 C s 314 3.231000 13 H s 130 3.175032 5 C s 364 -3.120960 18 H s 161 -3.048963 6 C py 344 -2.859592 16 H s Vector 52 Occ=0.000000D+00 E= 7.902455D-02 MO Center= 6.7D-01, -1.8D-01, -3.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.683021 11 N s 101 -4.582482 4 C s 131 -3.715218 5 C px 160 -3.630904 6 C px 178 3.285061 7 H s 324 -2.835901 14 H s 198 -2.489227 8 C s 374 2.287991 19 H s 130 -2.150545 5 C s 200 -2.005437 8 C py Vector 53 Occ=0.000000D+00 E= 8.291267D-02 MO Center= -1.1D+00, 3.1D-01, 3.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.200150 4 C s 43 -10.708082 2 C s 130 4.097131 5 C s 46 3.352705 2 C pz 104 3.348860 4 C pz 162 3.328681 6 C pz 200 -3.228968 8 C py 45 3.121633 2 C py 160 -2.832290 6 C px 198 -2.643383 8 C s Vector 54 Occ=0.000000D+00 E= 9.055704D-02 MO Center= 8.4D-03, -1.7D-01, -6.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.442865 4 C s 159 -8.096675 6 C s 160 -7.390646 6 C px 43 -7.249999 2 C s 285 5.952747 11 N s 324 3.694703 14 H s 178 3.607997 7 H s 130 -3.278410 5 C s 314 -2.831582 13 H s 46 2.729420 2 C pz Vector 55 Occ=0.000000D+00 E= 9.504493D-02 MO Center= 1.6D-01, -2.4D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.634279 8 C s 43 9.770504 2 C s 101 -7.618388 4 C s 130 -7.643648 5 C s 161 7.631233 6 C py 104 -5.458337 4 C pz 200 3.632328 8 C py 285 -3.142920 11 N s 324 -3.060940 14 H s 199 2.936572 8 C px Vector 56 Occ=0.000000D+00 E= 9.899010D-02 MO Center= -2.8D-02, 2.5D-01, 2.3D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.180535 6 C s 101 6.073056 4 C s 43 4.363828 2 C s 130 -3.889776 5 C s 161 -3.721581 6 C py 102 3.139338 4 C px 131 2.927846 5 C px 200 2.800503 8 C py 72 -2.667100 3 O s 160 1.862590 6 C px Vector 57 Occ=0.000000D+00 E= 1.041070D-01 MO Center= -5.3D-01, 2.3D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.492106 4 C s 159 -8.795607 6 C s 131 8.020304 5 C px 162 5.132094 6 C pz 102 4.433924 4 C px 43 -3.818001 2 C s 201 -3.461361 8 C pz 161 -3.419764 6 C py 46 3.236811 2 C pz 344 -2.482740 16 H s Vector 58 Occ=0.000000D+00 E= 1.093978D-01 MO Center= 5.8D-01, 1.8D-01, -9.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.959470 6 C s 130 15.603749 5 C s 198 -13.882848 8 C s 101 -12.260327 4 C s 160 8.152481 6 C px 285 -7.197924 11 N s 162 -5.370884 6 C pz 199 -5.163928 8 C px 102 -4.813681 4 C px 131 -4.311656 5 C px Vector 59 Occ=0.000000D+00 E= 1.183628D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.936067 8 C s 43 11.290309 2 C s 161 4.536117 6 C py 101 -4.338864 4 C s 314 -4.252031 13 H s 132 3.844318 5 C py 344 -3.736835 16 H s 133 -3.704753 5 C pz 334 -3.571445 15 H s 200 3.172387 8 C py Vector 60 Occ=0.000000D+00 E= 1.227644D-01 MO Center= 8.7D-01, 3.5D-01, 4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.611826 4 C s 159 -15.480813 6 C s 131 8.699766 5 C px 130 -7.496546 5 C s 178 7.275813 7 H s 43 -3.930785 2 C s 162 -3.545473 6 C pz 102 3.353074 4 C px 304 2.559277 12 H s 160 -2.342268 6 C px Vector 61 Occ=0.000000D+00 E= 1.307282D-01 MO Center= 5.3D-01, 1.7D-02, -2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.889707 8 C s 43 17.714131 2 C s 104 -8.740403 4 C pz 161 -8.437036 6 C py 159 7.994020 6 C s 101 -6.976740 4 C s 131 6.906662 5 C px 130 5.827158 5 C s 178 -5.420921 7 H s 133 5.083016 5 C pz Vector 62 Occ=0.000000D+00 E= 1.354785D-01 MO Center= -6.0D-01, 9.5D-01, 4.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.387951 8 C s 130 -8.851958 5 C s 178 7.240225 7 H s 159 -6.438700 6 C s 132 5.934729 5 C py 161 5.919774 6 C py 101 -5.216794 4 C s 334 -5.105237 15 H s 102 4.324623 4 C px 200 4.075524 8 C py Vector 63 Occ=0.000000D+00 E= 1.399952D-01 MO Center= 7.4D-02, 6.8D-01, -3.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -26.272438 8 C s 159 25.072389 6 C s 130 19.947599 5 C s 101 -18.642656 4 C s 161 -11.271249 6 C py 162 -9.600600 6 C pz 131 -8.474807 5 C px 285 -7.340202 11 N s 133 7.194314 5 C pz 102 -6.671880 4 C px Vector 64 Occ=0.000000D+00 E= 1.438279D-01 MO Center= 9.8D-03, 7.2D-02, -9.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 24.525888 8 C s 101 20.922877 4 C s 159 -16.573257 6 C s 43 -16.352737 2 C s 130 -10.785269 5 C s 161 7.562032 6 C py 46 6.669596 2 C pz 200 6.512038 8 C py 344 5.263624 16 H s 104 5.183151 4 C pz Vector 65 Occ=0.000000D+00 E= 1.476935D-01 MO Center= -3.2D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 9.994085 14 H s 101 -7.426247 4 C s 103 7.368567 4 C py 130 -6.836103 5 C s 198 4.680033 8 C s 43 4.259153 2 C s 199 4.270179 8 C px 344 4.192278 16 H s 314 -3.918139 13 H s 159 -3.817697 6 C s Vector 66 Occ=0.000000D+00 E= 1.510371D-01 MO Center= 9.5D-01, 9.0D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.557695 4 C s 162 7.607354 6 C pz 178 -7.615409 7 H s 43 -6.937581 2 C s 103 6.852935 4 C py 132 -6.729507 5 C py 324 5.981720 14 H s 160 5.422125 6 C px 133 -5.220103 5 C pz 285 -5.152773 11 N s Vector 67 Occ=0.000000D+00 E= 1.614868D-01 MO Center= 7.8D-02, 1.4D-01, -9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.139107 4 C s 198 8.514581 8 C s 344 7.145939 16 H s 324 -6.628030 14 H s 132 6.294398 5 C py 159 -6.027307 6 C s 160 5.779051 6 C px 133 4.884038 5 C pz 334 -4.746733 15 H s 103 -3.527419 4 C py Vector 68 Occ=0.000000D+00 E= 1.641490D-01 MO Center= -5.0D-02, 4.0D-01, 5.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.547366 2 C s 198 -15.128040 8 C s 102 11.652778 4 C px 161 -8.424009 6 C py 160 7.978915 6 C px 159 -6.881771 6 C s 46 -6.699286 2 C pz 131 6.502588 5 C px 314 5.345372 13 H s 133 5.234102 5 C pz Vector 69 Occ=0.000000D+00 E= 1.685262D-01 MO Center= 1.2D+00, -4.2D-01, -3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.951802 4 C s 159 -20.851758 6 C s 43 -11.343230 2 C s 131 9.280569 5 C px 102 7.657189 4 C px 161 -6.731828 6 C py 198 -6.021292 8 C s 133 4.749999 5 C pz 130 -4.178690 5 C s 132 -4.041782 5 C py Vector 70 Occ=0.000000D+00 E= 1.729496D-01 MO Center= 7.5D-02, 9.2D-01, 4.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.848167 2 C s 130 -23.180818 5 C s 159 -18.630550 6 C s 198 13.859529 8 C s 131 8.232361 5 C px 102 7.974546 4 C px 334 7.100162 15 H s 132 -6.473992 5 C py 103 6.115401 4 C py 324 5.866379 14 H s Vector 71 Occ=0.000000D+00 E= 1.801834D-01 MO Center= 8.7D-01, 1.1D-01, -8.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.471633 4 C s 43 -22.165374 2 C s 104 8.914933 4 C pz 132 -8.724748 5 C py 159 -8.692116 6 C s 103 6.638432 4 C py 46 5.255799 2 C pz 162 5.012345 6 C pz 334 4.845770 15 H s 133 -4.178409 5 C pz Vector 72 Occ=0.000000D+00 E= 1.985986D-01 MO Center= 1.9D+00, 6.5D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.032625 4 C s 159 -24.267343 6 C s 131 14.663669 5 C px 130 -10.569229 5 C s 102 9.919485 4 C px 178 5.534236 7 H s 132 -4.608444 5 C py 198 3.811036 8 C s 43 -3.508321 2 C s 133 3.453487 5 C pz Vector 73 Occ=0.000000D+00 E= 2.031902D-01 MO Center= 1.1D+00, 5.2D-01, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.503162 4 C s 159 -32.535475 6 C s 130 -18.678509 5 C s 198 18.103585 8 C s 131 15.943040 5 C px 162 11.559614 6 C pz 102 9.371697 4 C px 43 -9.152975 2 C s 285 6.864520 11 N s 132 -5.966381 5 C py Vector 74 Occ=0.000000D+00 E= 2.124152D-01 MO Center= 1.1D+00, -9.9D-04, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.822474 4 C s 43 -28.079675 2 C s 198 -26.904225 8 C s 130 12.789625 5 C s 161 -10.852715 6 C py 132 -9.856032 5 C py 162 9.566283 6 C pz 104 8.712606 4 C pz 285 8.694599 11 N s 131 7.124519 5 C px Vector 75 Occ=0.000000D+00 E= 2.185613D-01 MO Center= 1.0D+00, -2.6D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 21.200324 8 C s 101 14.468609 4 C s 285 -9.260639 11 N s 160 7.767860 6 C px 162 7.459597 6 C pz 178 -7.381586 7 H s 155 6.141133 6 C s 159 -5.676220 6 C s 43 -5.491335 2 C s 200 5.420363 8 C py Vector 76 Occ=0.000000D+00 E= 2.271013D-01 MO Center= 4.1D-01, 3.8D-02, 5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.890164 2 C s 198 -8.274339 8 C s 161 -7.307534 6 C py 162 -5.067746 6 C pz 159 -4.286176 6 C s 304 -4.238795 12 H s 199 -4.190930 8 C px 285 4.190842 11 N s 14 -4.078093 1 O s 194 3.846541 8 C s Vector 77 Occ=0.000000D+00 E= 2.345954D-01 MO Center= -3.1D-01, -5.9D-01, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 15.875087 8 C s 130 -10.983232 5 C s 159 -9.465495 6 C s 161 6.970340 6 C py 43 5.892929 2 C s 133 -4.756075 5 C pz 194 -3.489801 8 C s 160 3.234612 6 C px 200 3.103028 8 C py 126 2.632656 5 C s Vector 78 Occ=0.000000D+00 E= 2.422599D-01 MO Center= -1.3D-01, 5.5D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.149865 4 C s 43 -12.135882 2 C s 198 -9.879931 8 C s 104 7.880789 4 C pz 130 7.337953 5 C s 132 -6.890561 5 C py 133 -6.366861 5 C pz 334 4.583285 15 H s 344 -3.884831 16 H s 343 -3.828731 16 H s Vector 79 Occ=0.000000D+00 E= 2.457007D-01 MO Center= -4.1D-01, -7.5D-01, 4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.842158 4 C s 43 9.954298 2 C s 159 5.618610 6 C s 39 5.142861 2 C s 194 -4.638656 8 C s 14 -4.288298 1 O s 285 3.923933 11 N s 198 -3.486896 8 C s 131 -3.250284 5 C px 227 3.016328 9 O s Vector 80 Occ=0.000000D+00 E= 2.541849D-01 MO Center= -4.0D-01, 3.4D-01, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.594092 2 C s 198 -14.407186 8 C s 161 -8.986191 6 C py 101 -8.548106 4 C s 285 5.476678 11 N s 104 -5.426712 4 C pz 133 4.708830 5 C pz 46 -4.445829 2 C pz 103 -4.183957 4 C py 131 4.135806 5 C px Vector 81 Occ=0.000000D+00 E= 2.625219D-01 MO Center= -2.5D-02, 8.9D-01, 8.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 38.071870 2 C s 101 -19.818588 4 C s 104 -9.730641 4 C pz 131 7.459350 5 C px 46 -6.990596 2 C pz 344 -6.432130 16 H s 159 6.223787 6 C s 44 5.813179 2 C px 14 -5.276731 1 O s 178 -5.288497 7 H s Vector 82 Occ=0.000000D+00 E= 2.655689D-01 MO Center= 3.3D-01, 5.4D-01, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.244546 6 C s 130 17.861094 5 C s 43 -11.959589 2 C s 198 -11.202745 8 C s 285 -8.566004 11 N s 102 -7.203000 4 C px 103 6.958950 4 C py 101 -6.713947 4 C s 131 -6.115976 5 C px 126 -5.231732 5 C s Vector 83 Occ=0.000000D+00 E= 2.724334D-01 MO Center= 9.0D-01, -7.5D-01, -5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -10.508168 6 C s 101 9.975167 4 C s 285 9.907324 11 N s 178 6.218208 7 H s 130 -5.918514 5 C s 160 -5.339062 6 C px 131 4.931614 5 C px 132 3.962590 5 C py 133 3.934439 5 C pz 334 -3.666708 15 H s Vector 84 Occ=0.000000D+00 E= 2.836645D-01 MO Center= 2.5D-01, -6.8D-01, 1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 32.972419 4 C s 159 -23.783327 6 C s 43 -18.863071 2 C s 198 14.826424 8 C s 130 -11.219175 5 C s 162 8.582243 6 C pz 104 8.442438 4 C pz 161 8.053944 6 C py 131 6.553600 5 C px 285 6.371379 11 N s Vector 85 Occ=0.000000D+00 E= 2.918734D-01 MO Center= 3.0D-01, -2.7D-01, -9.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.539713 8 C s 159 -24.090921 6 C s 130 -20.195726 5 C s 101 19.302605 4 C s 285 13.391795 11 N s 162 11.989095 6 C pz 160 -9.822374 6 C px 161 8.052721 6 C py 43 -7.745939 2 C s 178 -7.545685 7 H s Vector 86 Occ=0.000000D+00 E= 2.948661D-01 MO Center= -3.1D-01, 4.6D-02, 4.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.944878 4 C s 159 -32.579154 6 C s 198 22.460376 8 C s 130 -19.183544 5 C s 43 -10.415517 2 C s 131 6.469582 5 C px 285 6.341943 11 N s 200 6.289342 8 C py 102 5.457196 4 C px 161 4.516594 6 C py Vector 87 Occ=0.000000D+00 E= 3.008097D-01 MO Center= -1.4D-01, -4.7D-01, -9.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.851087 4 C s 43 -13.517244 2 C s 160 -8.973727 6 C px 285 8.354770 11 N s 159 -7.690233 6 C s 103 6.974139 4 C py 162 5.932485 6 C pz 324 5.742061 14 H s 131 5.523430 5 C px 132 -5.503105 5 C py Vector 88 Occ=0.000000D+00 E= 3.069883D-01 MO Center= 5.2D-01, -1.1D+00, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.424085 11 N s 101 -4.146762 4 C s 131 -4.002513 5 C px 200 -3.992549 8 C py 353 -3.717918 17 H s 43 3.633451 2 C s 363 -3.404414 18 H s 198 -3.300196 8 C s 103 -2.733617 4 C py 159 2.294020 6 C s Vector 89 Occ=0.000000D+00 E= 3.110819D-01 MO Center= -3.2D-01, -5.7D-01, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.924933 4 C s 159 -12.670760 6 C s 198 11.536316 8 C s 43 -7.144517 2 C s 160 6.512007 6 C px 161 6.228296 6 C py 103 -5.954123 4 C py 130 -5.686358 5 C s 285 -5.689139 11 N s 303 5.428263 12 H s Vector 90 Occ=0.000000D+00 E= 3.161445D-01 MO Center= -1.1D+00, -1.9D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.126143 4 C s 43 -9.560599 2 C s 159 -8.840095 6 C s 160 7.785902 6 C px 130 -4.384825 5 C s 198 4.293079 8 C s 14 3.993441 1 O s 39 -3.906691 2 C s 324 -3.915298 14 H s 304 3.785408 12 H s Vector 91 Occ=0.000000D+00 E= 3.224165D-01 MO Center= -2.8D-01, -2.7D-01, -6.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.537548 4 C s 198 -8.108727 8 C s 162 8.005680 6 C pz 43 -6.964825 2 C s 159 -6.565618 6 C s 161 -4.432493 6 C py 324 -4.429964 14 H s 103 -4.160772 4 C py 256 3.972347 10 O s 178 -3.890099 7 H s Vector 92 Occ=0.000000D+00 E= 3.290288D-01 MO Center= -2.6D-01, 2.3D-01, 6.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.677927 4 C s 43 -18.457558 2 C s 159 -11.101663 6 C s 162 10.929863 6 C pz 160 -9.381141 6 C px 198 7.085758 8 C s 303 6.908856 12 H s 131 5.133295 5 C px 256 5.016575 10 O s 14 -4.640004 1 O s Vector 93 Occ=0.000000D+00 E= 3.310993D-01 MO Center= -1.1D-01, 1.0D+00, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.903970 4 C s 43 -19.093535 2 C s 159 -9.544581 6 C s 104 5.372844 4 C pz 103 -4.861013 4 C py 46 4.537014 2 C pz 130 4.316872 5 C s 334 -4.081742 15 H s 178 3.995390 7 H s 45 3.827135 2 C py Vector 94 Occ=0.000000D+00 E= 3.409432D-01 MO Center= -8.5D-01, -5.6D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.600521 8 C s 43 -8.747446 2 C s 103 8.004414 4 C py 161 7.959001 6 C py 102 -6.941112 4 C px 314 -6.405405 13 H s 101 -5.243535 4 C s 160 -4.765058 6 C px 131 -4.293060 5 C px 201 4.225319 8 C pz Vector 95 Occ=0.000000D+00 E= 3.426963D-01 MO Center= -8.1D-01, -2.4D-01, 4.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.878574 4 C s 198 17.740790 8 C s 159 -17.486796 6 C s 130 -10.755676 5 C s 160 7.265489 6 C px 285 -6.083630 11 N s 161 5.792924 6 C py 102 4.114784 4 C px 256 -3.879904 10 O s 103 3.403088 4 C py Vector 96 Occ=0.000000D+00 E= 3.567309D-01 MO Center= -8.9D-01, 9.7D-01, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.735905 11 N s 101 6.495308 4 C s 178 6.008915 7 H s 43 5.627763 2 C s 162 -5.535912 6 C pz 46 -5.148431 2 C pz 160 -5.032463 6 C px 131 4.825034 5 C px 102 4.637810 4 C px 227 -4.323073 9 O s Vector 97 Occ=0.000000D+00 E= 3.652350D-01 MO Center= -8.3D-01, 5.4D-01, 9.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.103994 2 C s 285 13.814314 11 N s 101 -11.448127 4 C s 160 -5.875454 6 C px 130 -5.740100 5 C s 104 -5.113549 4 C pz 103 4.471823 4 C py 303 4.292035 12 H s 72 -3.811371 3 O s 353 -3.588657 17 H s Vector 98 Occ=0.000000D+00 E= 3.778972D-01 MO Center= -1.7D-01, 6.8D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 34.063405 5 C s 198 -27.021596 8 C s 159 23.289587 6 C s 43 -20.239533 2 C s 101 18.749932 4 C s 161 -9.548194 6 C py 285 -7.168744 11 N s 46 7.086669 2 C pz 178 -7.093165 7 H s 177 -6.642967 7 H s Vector 99 Occ=0.000000D+00 E= 3.836134D-01 MO Center= -2.6D-01, 1.2D+00, -8.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.254810 2 C s 130 -9.658944 5 C s 159 -9.648266 6 C s 72 -7.067538 3 O s 285 -6.301672 11 N s 102 5.296762 4 C px 131 5.140725 5 C px 162 4.295698 6 C pz 324 4.311920 14 H s 46 -4.086979 2 C pz Vector 100 Occ=0.000000D+00 E= 3.937159D-01 MO Center= 6.1D-01, -5.7D-01, -7.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.747577 4 C s 159 -25.070169 6 C s 198 -14.542305 8 C s 256 14.515133 10 O s 131 12.800135 5 C px 102 10.797297 4 C px 285 10.775800 11 N s 162 8.670529 6 C pz 130 -8.271145 5 C s 132 -7.889372 5 C py Vector 101 Occ=0.000000D+00 E= 4.032801D-01 MO Center= -5.0D-01, -6.6D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.216116 4 C s 159 -18.616730 6 C s 130 -11.534109 5 C s 285 11.219444 11 N s 162 9.319584 6 C pz 256 8.642994 10 O s 131 7.480118 5 C px 43 -7.209701 2 C s 132 -7.086792 5 C py 102 5.939695 4 C px Vector 102 Occ=0.000000D+00 E= 4.130866D-01 MO Center= -4.1D-02, -2.5D-01, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.739068 4 C s 159 -19.579611 6 C s 198 -14.665201 8 C s 285 13.671884 11 N s 131 11.074158 5 C px 43 10.446032 2 C s 14 -10.089860 1 O s 102 9.829430 4 C px 161 -8.740536 6 C py 130 -7.203454 5 C s Vector 103 Occ=0.000000D+00 E= 4.234351D-01 MO Center= -3.6D-01, -2.0D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.119890 2 C s 101 -24.209367 4 C s 14 -13.976725 1 O s 303 8.558393 12 H s 159 8.469551 6 C s 39 7.371984 2 C s 227 -5.255395 9 O s 285 -5.242126 11 N s 198 4.136948 8 C s 45 -4.096362 2 C py Vector 104 Occ=0.000000D+00 E= 4.348422D-01 MO Center= -2.4D-01, 3.0D-01, 1.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.251081 4 C s 159 -11.744028 6 C s 14 -6.184666 1 O s 130 -5.422270 5 C s 102 5.331355 4 C px 131 4.826482 5 C px 126 -4.654768 5 C s 132 -4.617000 5 C py 285 4.470873 11 N s 160 -2.618371 6 C px Vector 105 Occ=0.000000D+00 E= 4.511239D-01 MO Center= 2.4D-01, -5.6D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.922984 4 C s 285 8.809725 11 N s 256 -5.868477 10 O s 162 5.271911 6 C pz 39 5.041881 2 C s 160 -4.748441 6 C px 303 -4.352575 12 H s 199 4.048662 8 C px 103 3.745125 4 C py 159 -3.670750 6 C s Vector 106 Occ=0.000000D+00 E= 4.653596D-01 MO Center= -4.9D-01, 7.6D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.438202 2 C s 14 -8.101409 1 O s 285 -7.244228 11 N s 103 6.106243 4 C py 39 5.793176 2 C s 101 -5.713779 4 C s 198 -5.135838 8 C s 160 4.894774 6 C px 132 -4.844984 5 C py 227 4.847434 9 O s Vector 107 Occ=0.000000D+00 E= 4.688194D-01 MO Center= -1.9D-01, 3.2D-01, -3.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 31.207825 8 C s 159 -23.900925 6 C s 130 -20.637302 5 C s 101 16.207358 4 C s 97 10.513881 4 C s 200 7.730696 8 C py 131 7.046925 5 C px 227 -6.561089 9 O s 161 6.363118 6 C py 43 5.347611 2 C s Vector 108 Occ=0.000000D+00 E= 4.768074D-01 MO Center= 9.2D-01, 1.6D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.475351 8 C s 101 -6.967039 4 C s 256 -5.998141 10 O s 194 5.608323 8 C s 285 -5.565005 11 N s 155 4.728399 6 C s 126 4.644488 5 C s 161 4.335441 6 C py 200 4.217166 8 C py 227 -4.220933 9 O s Vector 109 Occ=0.000000D+00 E= 4.957784D-01 MO Center= -9.0D-01, 9.8D-01, 3.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.751367 3 O s 39 -5.677451 2 C s 43 -5.633299 2 C s 101 -4.882616 4 C s 103 4.715821 4 C py 155 4.249016 6 C s 133 -4.218981 5 C pz 41 -3.484821 2 C py 159 3.310506 6 C s 323 3.174461 14 H s Vector 110 Occ=0.000000D+00 E= 5.030298D-01 MO Center= -1.1D-03, 9.8D-01, -4.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.744580 2 C s 155 9.900082 6 C s 194 -7.182227 8 C s 39 6.145960 2 C s 133 -5.793446 5 C pz 14 -5.444856 1 O s 344 -4.375709 16 H s 72 -3.751404 3 O s 285 -3.533461 11 N s 132 -3.292724 5 C py center of mass -------------- x = -0.04885426 y = -0.02797036 z = 0.03747371 moments of inertia (a.u.) ------------------ 1483.695368870388 520.568443273064 421.021843318862 520.568443273064 1524.627617126679 -318.997892265767 421.021843318862 -318.997892265767 2194.558203557034 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.119245 -0.055129 -0.055129 2.229503 1 0 1 0 0.139325 -0.381084 -0.381084 0.901494 1 0 0 1 -1.024001 -0.124454 -0.124454 -0.775094 2 2 0 0 -40.156448 -327.367648 -327.367648 614.578848 2 1 1 0 3.825566 133.779479 133.779479 -263.733392 2 1 0 1 5.484887 109.001557 109.001557 -212.518226 2 0 2 0 -54.107857 -307.375982 -307.375982 560.644107 2 0 1 1 -6.638136 -79.266746 -79.266746 151.895356 2 0 0 2 -46.735144 -134.519948 -134.519948 222.304752 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.214298 0.244240 2.758146 0.000357 -0.000287 0.000038 2 C -2.878892 2.362532 1.419507 0.000123 -0.000421 -0.000186 3 O -3.153619 4.404133 2.358664 -0.000205 0.000487 0.000149 4 C -2.037971 2.018272 -1.305194 -0.000062 0.000655 0.000037 5 C 0.852018 1.911108 -1.486137 0.000187 -0.000018 0.000280 6 C 2.130362 -0.204308 0.040121 0.000091 0.000269 -0.000208 7 H 1.655387 0.024862 2.033533 -0.000160 -0.000095 -0.000056 8 C 1.070630 -2.773975 -0.768511 -0.000833 -0.000502 -0.000044 9 O -1.020250 -3.478393 -0.192418 0.000513 0.000196 0.000091 10 O 2.589369 -4.142458 -2.197652 -0.000169 0.000089 -0.000032 11 N 4.861190 -0.168281 -0.407997 0.000111 -0.000459 0.000182 12 H -2.784816 -1.242184 1.754030 -0.000288 0.000098 -0.000102 13 H -2.700697 3.653714 -2.354865 -0.000149 -0.000217 -0.000192 14 H -2.877085 0.325666 -2.117684 0.000142 -0.000128 0.000136 15 H 1.622694 3.698481 -0.803780 0.000145 -0.000034 0.000136 16 H 1.395052 1.711902 -3.468055 -0.000288 0.000058 -0.000170 17 H 4.181077 -3.201149 -2.286823 0.000470 0.000082 0.000047 18 H 5.848320 -0.521086 1.190267 0.000007 0.000300 0.000040 19 H 5.434733 1.527298 -1.078375 0.000008 -0.000075 -0.000145 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.36 | ---------------------------------------- | WALL | 0.01 | 11.38 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 8 -551.61731610 -1.8D-05 0.00053 0.00012 0.01035 0.03348 552.4 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33785 0.00011 2 Stretch 1 12 0.97606 -0.00009 3 Stretch 2 3 1.19805 0.00053 4 Stretch 2 4 1.51991 -0.00011 5 Stretch 4 5 1.53336 0.00008 6 Stretch 4 13 1.08651 -0.00003 7 Stretch 4 14 1.08825 -0.00001 8 Stretch 5 6 1.53722 0.00010 9 Stretch 5 15 1.09147 0.00007 10 Stretch 5 16 1.09254 0.00008 11 Stretch 6 7 1.09116 -0.00003 12 Stretch 6 8 1.53188 0.00011 13 Stretch 6 11 1.46454 0.00011 14 Stretch 8 9 1.20669 -0.00051 15 Stretch 8 10 1.31995 0.00008 16 Stretch 10 17 0.97970 0.00044 17 Stretch 11 18 1.01145 -0.00002 18 Stretch 11 19 1.01146 -0.00001 19 Bend 1 2 3 121.32093 0.00012 20 Bend 1 2 4 116.14924 -0.00020 21 Bend 2 1 12 110.85986 -0.00007 22 Bend 2 4 5 110.83487 -0.00003 23 Bend 2 4 13 107.15777 0.00008 24 Bend 2 4 14 110.73096 -0.00003 25 Bend 3 2 4 122.48858 0.00008 26 Bend 4 5 6 115.65954 -0.00008 27 Bend 4 5 15 108.66008 0.00011 28 Bend 4 5 16 109.01652 -0.00011 29 Bend 5 4 13 108.63017 0.00010 30 Bend 5 4 14 110.60020 -0.00009 31 Bend 5 6 7 109.00362 -0.00012 32 Bend 5 6 8 109.78900 0.00012 33 Bend 5 6 11 109.85644 0.00010 34 Bend 6 5 15 107.02604 -0.00006 35 Bend 6 5 16 108.56341 0.00015 36 Bend 6 8 9 122.63635 0.00001 37 Bend 6 8 10 115.09745 -0.00017 38 Bend 6 11 18 111.82644 -0.00001 39 Bend 6 11 19 111.37190 0.00002 40 Bend 7 6 8 106.52155 -0.00001 41 Bend 7 6 11 112.48075 0.00004 42 Bend 8 6 11 109.11953 -0.00014 43 Bend 8 10 17 105.79080 0.00010 44 Bend 9 8 10 122.24623 0.00017 45 Bend 13 4 14 108.77805 -0.00002 46 Bend 15 5 16 107.63268 0.00001 47 Bend 18 11 19 107.58068 -0.00003 48 Torsion 1 2 4 5 -88.47306 0.00009 49 Torsion 1 2 4 13 153.15289 -0.00005 50 Torsion 1 2 4 14 34.65837 -0.00006 51 Torsion 2 4 5 6 58.80764 -0.00011 52 Torsion 2 4 5 15 -61.53016 -0.00005 53 Torsion 2 4 5 16 -178.56718 -0.00006 54 Torsion 3 2 1 12 -175.38687 -0.00014 55 Torsion 3 2 4 5 89.21770 0.00010 56 Torsion 3 2 4 13 -29.15635 -0.00004 57 Torsion 3 2 4 14 -147.65088 -0.00005 58 Torsion 4 2 1 12 2.33302 -0.00013 59 Torsion 4 5 6 7 -59.29140 -0.00002 60 Torsion 4 5 6 8 57.03992 -0.00003 61 Torsion 4 5 6 11 177.04247 -0.00006 62 Torsion 5 6 8 9 -73.24731 0.00004 63 Torsion 5 6 8 10 105.15946 0.00009 64 Torsion 5 6 11 18 140.60439 -0.00015 65 Torsion 5 6 11 19 20.19799 -0.00012 66 Torsion 6 5 4 13 176.28476 0.00002 67 Torsion 6 5 4 14 -64.39924 0.00000 68 Torsion 6 8 10 17 5.04824 0.00005 69 Torsion 7 6 5 15 61.92951 0.00001 70 Torsion 7 6 5 16 177.84370 0.00007 71 Torsion 7 6 8 9 44.63742 -0.00004 72 Torsion 7 6 8 10 -136.95581 0.00001 73 Torsion 7 6 11 18 18.99474 -0.00009 74 Torsion 7 6 11 19 -101.41166 -0.00006 75 Torsion 8 6 5 15 178.26083 0.00001 76 Torsion 8 6 5 16 -65.82497 0.00006 77 Torsion 8 6 11 18 -98.98685 -0.00002 78 Torsion 8 6 11 19 140.60675 0.00001 79 Torsion 9 8 6 11 166.30255 -0.00008 80 Torsion 9 8 10 17 -176.53811 0.00010 81 Torsion 10 8 6 11 -15.29069 -0.00003 82 Torsion 11 6 5 15 -61.73661 -0.00002 83 Torsion 11 6 5 16 54.17758 0.00003 84 Torsion 13 4 5 15 55.94696 0.00008 85 Torsion 13 4 5 16 -61.09007 0.00007 86 Torsion 14 4 5 15 175.26296 0.00006 87 Torsion 14 4 5 16 58.22593 0.00005 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.10815E-06 Largest S eigenvalue : 6.10815E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.11D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 545.8 Time prior to 1st pass: 545.8 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6172929654 -1.12D+03 7.02D-05 1.80D-04 551.7 d= 0,ls=0.0,diis 2 -551.6173228700 -2.99D-05 9.02D-06 6.80D-06 557.6 d= 0,ls=0.0,diis 3 -551.6173241890 -1.32D-06 4.94D-06 3.25D-06 563.5 d= 0,ls=0.0,diis 4 -551.6173244246 -2.36D-07 2.11D-06 1.31D-06 569.4 Total DFT energy = -551.617324424586 One electron energy = -1889.001362743059 Coulomb energy = 836.114115724796 Exchange-Corr. energy = -71.665216375709 Nuclear repulsion energy = 572.935138969386 Numeric. integr. density = 78.000050280021 Total iterative time = 23.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.057001D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566409 4 C s 89 0.453240 4 C s Vector 11 Occ=2.000000D+00 E=-1.263580D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397145 10 O s 219 0.250998 9 O s 252 0.245399 10 O s 190 0.228574 8 C s Vector 12 Occ=2.000000D+00 E=-1.226515D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.389910 1 O s 64 0.263816 3 O s 10 0.234826 1 O s 35 0.233224 2 C s 68 0.155233 3 O s Vector 13 Occ=2.000000D+00 E=-1.174571D+00 MO Center= 2.7D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403687 9 O s 248 -0.307729 10 O s 223 0.298121 9 O s 252 -0.200783 10 O s Vector 14 Occ=2.000000D+00 E=-1.138948D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394540 3 O s 6 -0.330626 1 O s 68 0.270803 3 O s 10 -0.214639 1 O s Vector 15 Occ=2.000000D+00 E=-1.053001D+00 MO Center= 2.1D+00, -1.4D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419544 11 N s 281 0.226820 11 N s 151 0.222854 6 C s Vector 16 Occ=2.000000D+00 E=-9.238858D-01 MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304823 5 C s 93 0.265912 4 C s 277 -0.174104 11 N s Vector 17 Occ=2.000000D+00 E=-8.335429D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.289231 6 C s 93 -0.262539 4 C s 277 -0.162416 11 N s 190 0.161484 8 C s Vector 18 Occ=2.000000D+00 E=-7.588507D-01 MO Center= 2.2D-01, 3.7D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.299242 5 C s 190 -0.200992 8 C s 93 -0.168380 4 C s 35 -0.163752 2 C s Vector 19 Occ=2.000000D+00 E=-7.212616D-01 MO Center= 9.2D-01, -1.5D+00, -7.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.261025 10 O px 190 -0.194696 8 C s 245 0.175621 10 O px 253 0.166076 10 O px 155 0.151901 6 C s Vector 20 Occ=2.000000D+00 E=-6.955713D-01 MO Center= -1.2D+00, 2.5D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284266 1 O py 35 0.250395 2 C s 4 0.191243 1 O py 12 0.175430 1 O py Vector 21 Occ=2.000000D+00 E=-6.438827D-01 MO Center= 7.0D-01, -2.5D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.154673 8 C s Vector 22 Occ=2.000000D+00 E=-6.235673D-01 MO Center= 1.4D+00, 8.7D-02, -4.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.170973 11 N pz 362 0.160318 18 H s Vector 23 Occ=2.000000D+00 E=-6.026034D-01 MO Center= 8.4D-01, -3.5D-01, -2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.183622 11 N px 152 0.168855 6 C px Vector 24 Occ=2.000000D+00 E=-5.911513D-01 MO Center= -2.8D-01, 3.2D-01, -2.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.167942 2 C s Vector 25 Occ=2.000000D+00 E=-5.768542D-01 MO Center= 1.6D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.202678 9 O px 101 0.151697 4 C s 224 0.152051 9 O px Vector 26 Occ=2.000000D+00 E=-5.534238D-01 MO Center= 4.1D-01, -6.8D-01, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176665 10 O pz 191 0.168843 8 C px Vector 27 Occ=2.000000D+00 E=-5.421883D-01 MO Center= -7.8D-01, 4.2D-01, 3.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.256069 4 C s 9 -0.188289 1 O pz 43 -0.160174 2 C s 159 -0.156524 6 C s 66 0.152565 3 O py Vector 28 Occ=2.000000D+00 E=-5.325468D-01 MO Center= -5.6D-01, 7.4D-01, 4.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.210973 4 C s 36 -0.160743 2 C px 159 -0.160463 6 C s Vector 29 Occ=2.000000D+00 E=-5.215847D-01 MO Center= -2.7D-01, 5.4D-01, 4.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.170916 10 O py Vector 30 Occ=2.000000D+00 E=-4.937582D-01 MO Center= -2.3D-02, -2.2D-01, -3.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.162864 5 C s Vector 31 Occ=2.000000D+00 E=-4.782799D-01 MO Center= -1.9D-01, 1.5D-02, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.248056 6 C s 130 0.245086 5 C s 198 -0.221447 8 C s 250 0.172955 10 O py Vector 32 Occ=2.000000D+00 E=-4.638849D-01 MO Center= 1.3D-02, 4.6D-01, -3.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.169048 8 C s Vector 33 Occ=2.000000D+00 E=-4.489878D-01 MO Center= -1.2D-01, 5.1D-01, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.214737 5 C px 94 0.203089 4 C px 127 -0.178411 5 C px Vector 34 Occ=2.000000D+00 E=-4.301956D-01 MO Center= -7.4D-01, 6.9D-01, 4.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203746 1 O pz 13 0.164303 1 O pz Vector 35 Occ=2.000000D+00 E=-4.173483D-01 MO Center= 3.2D-01, -1.7D+00, -5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.344386 4 C s 159 -0.312047 6 C s 222 -0.254757 9 O pz 226 -0.229585 9 O pz 251 0.229113 10 O pz 255 0.214627 10 O pz 130 -0.200064 5 C s 218 -0.170507 9 O pz 247 0.153064 10 O pz Vector 36 Occ=2.000000D+00 E=-4.012167D-01 MO Center= 1.2D+00, -6.2D-01, -2.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.196115 9 O py 280 0.191145 11 N pz 225 0.189065 9 O py 284 0.185930 11 N pz 283 0.176965 11 N py 279 0.167559 11 N py 281 -0.152499 11 N s Vector 37 Occ=2.000000D+00 E=-3.883925D-01 MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.287283 3 O px 7 0.264065 1 O px 11 0.259012 1 O px 69 -0.251866 3 O px 61 -0.192024 3 O px 3 0.177638 1 O px Vector 38 Occ=2.000000D+00 E=-3.614501D-01 MO Center= 8.8D-01, -7.0D-01, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.223429 9 O py 225 0.221228 9 O py 281 0.177181 11 N s 155 0.171036 6 C s 283 -0.171640 11 N py 279 -0.170638 11 N py 217 0.152672 9 O py 280 -0.152132 11 N pz 284 -0.152037 11 N pz Vector 39 Occ=2.000000D+00 E=-3.475574D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.451234 4 C s 67 -0.342992 3 O pz 71 -0.316022 3 O pz 159 -0.278601 6 C s 63 -0.233140 3 O pz 43 -0.196415 2 C s Vector 40 Occ=0.000000D+00 E=-2.288693D-02 MO Center= 3.3D+00, 4.8D-01, -4.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.829697 2 C s 159 1.717199 6 C s 160 1.397663 6 C px 130 1.175494 5 C s 364 -1.180726 18 H s 374 -1.045629 19 H s 198 0.849439 8 C s 344 -0.792748 16 H s 334 -0.721484 15 H s 101 -0.643846 4 C s Vector 41 Occ=0.000000D+00 E=-3.445946D-03 MO Center= 9.3D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.439343 4 C s 344 -2.311182 16 H s 198 2.025298 8 C s 314 -1.626961 13 H s 159 -1.362310 6 C s 364 1.230572 18 H s 178 1.159240 7 H s 133 -0.861918 5 C pz 161 0.793519 6 C py 131 0.611154 5 C px Vector 42 Occ=0.000000D+00 E= 6.109463D-03 MO Center= 1.5D+00, 1.4D-01, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.278350 8 C s 334 2.373880 15 H s 130 -1.780085 5 C s 161 1.772218 6 C py 43 -1.659062 2 C s 354 -1.511396 17 H s 159 -1.451182 6 C s 178 1.457762 7 H s 131 -1.347988 5 C px 133 -1.323827 5 C pz Vector 43 Occ=0.000000D+00 E= 7.661468D-03 MO Center= 6.9D-01, 1.2D-01, -2.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.740002 8 C s 178 -2.677682 7 H s 374 1.976638 19 H s 130 -1.618740 5 C s 162 1.532787 6 C pz 43 1.521512 2 C s 200 1.325245 8 C py 324 -1.279757 14 H s 159 -1.223970 6 C s 161 1.092576 6 C py Vector 44 Occ=0.000000D+00 E= 1.952285D-02 MO Center= 6.5D-01, -8.1D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.977484 4 C s 354 2.044705 17 H s 314 -1.931351 13 H s 198 -1.256910 8 C s 199 -1.047041 8 C px 159 -0.973726 6 C s 103 0.837946 4 C py 324 -0.807458 14 H s 43 0.742795 2 C s 132 -0.695907 5 C py Vector 45 Occ=0.000000D+00 E= 3.255284D-02 MO Center= -4.7D-01, -5.6D-03, -7.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -9.059986 6 C s 101 8.402102 4 C s 130 -6.120735 5 C s 198 5.612774 8 C s 324 -3.746839 14 H s 344 3.760400 16 H s 103 -2.561055 4 C py 131 2.525082 5 C px 102 2.354333 4 C px 374 -2.343511 19 H s Vector 46 Occ=0.000000D+00 E= 3.347257D-02 MO Center= 1.1D+00, 3.0D-01, -1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.620855 4 C s 178 3.643573 7 H s 314 -3.367331 13 H s 160 3.036239 6 C px 159 -2.739613 6 C s 43 -2.591240 2 C s 364 -2.426691 18 H s 344 2.228112 16 H s 133 1.635587 5 C pz 103 1.461861 4 C py Vector 47 Occ=0.000000D+00 E= 3.592930D-02 MO Center= 8.5D-01, 4.3D-01, -9.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.327471 4 C s 198 -5.480593 8 C s 43 -3.865469 2 C s 314 3.490127 13 H s 334 3.118061 15 H s 324 -2.933607 14 H s 103 -2.662029 4 C py 354 2.309188 17 H s 344 -2.268022 16 H s 130 2.246789 5 C s Vector 48 Occ=0.000000D+00 E= 4.653167D-02 MO Center= 3.7D-02, 1.1D-01, 6.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.379646 2 C s 198 5.666826 8 C s 130 -5.266503 5 C s 334 5.124148 15 H s 324 4.643887 14 H s 101 -4.337109 4 C s 103 3.458566 4 C py 344 -3.132702 16 H s 314 -2.923177 13 H s 132 -2.851570 5 C py Vector 49 Occ=0.000000D+00 E= 4.970884D-02 MO Center= -7.9D-01, 5.1D-01, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.525774 4 C s 178 -3.919292 7 H s 131 3.204803 5 C px 344 -2.896611 16 H s 162 2.874130 6 C pz 132 -2.676605 5 C py 334 2.182079 15 H s 102 1.898575 4 C px 198 -1.795145 8 C s 304 1.732497 12 H s Vector 50 Occ=0.000000D+00 E= 5.510675D-02 MO Center= -1.9D-01, 4.6D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.335809 2 C s 198 -4.317139 8 C s 285 3.562355 11 N s 160 -3.077958 6 C px 334 3.030615 15 H s 178 -2.738544 7 H s 131 2.583017 5 C px 200 -2.586482 8 C py 161 -2.471113 6 C py 132 -2.262224 5 C py Vector 51 Occ=0.000000D+00 E= 6.701801D-02 MO Center= 8.6D-02, 3.1D-01, 2.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.960859 2 C s 198 -5.503591 8 C s 178 4.380078 7 H s 101 -4.120504 4 C s 159 3.656834 6 C s 314 3.246098 13 H s 130 3.190849 5 C s 364 -3.128679 18 H s 161 -3.073545 6 C py 344 -2.827462 16 H s Vector 52 Occ=0.000000D+00 E= 7.900775D-02 MO Center= 6.7D-01, -1.8D-01, -4.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.667809 11 N s 101 -4.668076 4 C s 131 -3.737599 5 C px 160 -3.615124 6 C px 178 3.267822 7 H s 324 -2.848688 14 H s 198 -2.534885 8 C s 374 2.282205 19 H s 130 -2.117399 5 C s 200 -2.009614 8 C py Vector 53 Occ=0.000000D+00 E= 8.288133D-02 MO Center= -1.1D+00, 3.0D-01, 3.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.210671 4 C s 43 -10.759231 2 C s 130 4.123203 5 C s 46 3.373756 2 C pz 104 3.343572 4 C pz 162 3.310815 6 C pz 200 -3.241503 8 C py 45 3.124610 2 C py 160 -2.881751 6 C px 198 -2.679134 8 C s Vector 54 Occ=0.000000D+00 E= 9.061641D-02 MO Center= 1.3D-02, -1.6D-01, -6.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.422648 4 C s 159 -8.083629 6 C s 160 -7.391689 6 C px 43 -7.292754 2 C s 285 5.974955 11 N s 324 3.726701 14 H s 178 3.649151 7 H s 130 -3.232819 5 C s 314 -2.829092 13 H s 46 2.734577 2 C pz Vector 55 Occ=0.000000D+00 E= 9.498535D-02 MO Center= 1.6D-01, -2.5D-01, -5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.708791 8 C s 43 9.738794 2 C s 130 -7.733731 5 C s 161 7.642623 6 C py 101 -7.493005 4 C s 104 -5.456891 4 C pz 200 3.660525 8 C py 285 -3.087984 11 N s 324 -3.036222 14 H s 199 2.961894 8 C px Vector 56 Occ=0.000000D+00 E= 9.906346D-02 MO Center= -3.4D-02, 2.6D-01, 6.5D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.143881 6 C s 101 6.105141 4 C s 43 4.317080 2 C s 130 -3.809493 5 C s 161 -3.783072 6 C py 102 3.135768 4 C px 131 2.941611 5 C px 200 2.765296 8 C py 72 -2.678397 3 O s 160 1.860007 6 C px Vector 57 Occ=0.000000D+00 E= 1.040920D-01 MO Center= -5.3D-01, 2.2D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.503506 4 C s 159 -8.844963 6 C s 131 8.048413 5 C px 162 5.185281 6 C pz 102 4.462664 4 C px 43 -3.781654 2 C s 201 -3.496134 8 C pz 161 -3.472684 6 C py 46 3.214118 2 C pz 178 -2.470062 7 H s Vector 58 Occ=0.000000D+00 E= 1.094130D-01 MO Center= 5.8D-01, 1.9D-01, -9.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.936576 6 C s 130 15.569116 5 C s 198 -13.791405 8 C s 101 -12.171582 4 C s 160 8.156959 6 C px 285 -7.215227 11 N s 162 -5.390697 6 C pz 199 -5.147087 8 C px 102 -4.813931 4 C px 131 -4.296256 5 C px Vector 59 Occ=0.000000D+00 E= 1.183969D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.017899 8 C s 43 11.201222 2 C s 161 4.532653 6 C py 101 -4.231992 4 C s 314 -4.247136 13 H s 132 3.864802 5 C py 344 -3.729184 16 H s 133 -3.698715 5 C pz 334 -3.587813 15 H s 200 3.201957 8 C py Vector 60 Occ=0.000000D+00 E= 1.227907D-01 MO Center= 8.6D-01, 3.4D-01, 4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.574930 4 C s 159 -15.420584 6 C s 131 8.672092 5 C px 130 -7.396253 5 C s 178 7.314827 7 H s 43 -4.011818 2 C s 162 -3.570610 6 C pz 102 3.334232 4 C px 304 2.556303 12 H s 160 -2.353932 6 C px Vector 61 Occ=0.000000D+00 E= 1.306889D-01 MO Center= 5.3D-01, 2.1D-02, -2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.726531 2 C s 198 -17.804792 8 C s 104 -8.756248 4 C pz 161 -8.373724 6 C py 159 8.014591 6 C s 101 -6.998961 4 C s 131 6.865266 5 C px 130 5.790366 5 C s 178 -5.395712 7 H s 133 5.076937 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355059D-01 MO Center= -6.0D-01, 9.4D-01, 4.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.354213 8 C s 130 -8.782070 5 C s 178 7.242486 7 H s 159 -6.354041 6 C s 132 5.917342 5 C py 161 5.911657 6 C py 101 -5.247468 4 C s 334 -5.058940 15 H s 102 4.285006 4 C px 200 4.065648 8 C py Vector 63 Occ=0.000000D+00 E= 1.400099D-01 MO Center= 7.3D-02, 6.8D-01, -3.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -26.101034 8 C s 159 25.052423 6 C s 130 19.882335 5 C s 101 -18.521783 4 C s 161 -11.179366 6 C py 162 -9.600819 6 C pz 131 -8.524330 5 C px 285 -7.361807 11 N s 133 7.175175 5 C pz 102 -6.727598 4 C px Vector 64 Occ=0.000000D+00 E= 1.438314D-01 MO Center= 2.2D-02, 8.2D-02, -1.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 24.880743 8 C s 101 21.164315 4 C s 159 -17.021953 6 C s 43 -16.328407 2 C s 130 -11.101500 5 C s 161 7.685896 6 C py 46 6.645472 2 C pz 200 6.577869 8 C py 344 5.247549 16 H s 104 5.217843 4 C pz Vector 65 Occ=0.000000D+00 E= 1.477234D-01 MO Center= -3.3D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.028290 14 H s 101 -7.504266 4 C s 103 7.422319 4 C py 130 -6.703716 5 C s 198 4.407899 8 C s 43 4.320903 2 C s 199 4.255073 8 C px 344 4.183628 16 H s 314 -3.977920 13 H s 159 -3.663290 6 C s Vector 66 Occ=0.000000D+00 E= 1.511116D-01 MO Center= 9.5D-01, 9.0D-01, -3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.692051 4 C s 162 7.649691 6 C pz 178 -7.650785 7 H s 43 -7.035335 2 C s 103 6.863672 4 C py 132 -6.762335 5 C py 324 5.928223 14 H s 160 5.432398 6 C px 133 -5.232969 5 C pz 285 -5.149782 11 N s Vector 67 Occ=0.000000D+00 E= 1.615208D-01 MO Center= 7.4D-02, 1.4D-01, -9.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.057945 4 C s 198 8.481271 8 C s 344 7.175321 16 H s 324 -6.673022 14 H s 132 6.356450 5 C py 159 -5.898460 6 C s 160 5.737452 6 C px 133 4.881678 5 C pz 334 -4.769695 15 H s 103 -3.565835 4 C py Vector 68 Occ=0.000000D+00 E= 1.642208D-01 MO Center= -3.5D-02, 3.9D-01, 6.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.683512 2 C s 198 -15.187572 8 C s 102 11.632938 4 C px 161 -8.427347 6 C py 160 8.019478 6 C px 159 -6.784397 6 C s 46 -6.735622 2 C pz 131 6.466902 5 C px 314 5.315022 13 H s 133 5.224524 5 C pz Vector 69 Occ=0.000000D+00 E= 1.684995D-01 MO Center= 1.2D+00, -4.2D-01, -3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.037995 4 C s 159 -20.947731 6 C s 43 -11.374678 2 C s 131 9.267540 5 C px 102 7.679514 4 C px 161 -6.699996 6 C py 198 -5.958128 8 C s 133 4.756325 5 C pz 130 -4.160560 5 C s 132 -4.046754 5 C py Vector 70 Occ=0.000000D+00 E= 1.730635D-01 MO Center= 7.0D-02, 9.1D-01, 5.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.129654 2 C s 130 -23.285280 5 C s 159 -18.678264 6 C s 198 13.902576 8 C s 131 8.255941 5 C px 102 8.025309 4 C px 334 7.013455 15 H s 132 -6.341007 5 C py 103 5.953666 4 C py 324 5.784742 14 H s Vector 71 Occ=0.000000D+00 E= 1.802284D-01 MO Center= 8.8D-01, 1.1D-01, -8.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.278838 4 C s 43 -21.520154 2 C s 159 -9.076715 6 C s 104 8.769114 4 C pz 132 -8.801786 5 C py 103 6.748668 4 C py 46 5.121562 2 C pz 162 5.018849 6 C pz 334 4.934845 15 H s 133 -4.260246 5 C pz Vector 72 Occ=0.000000D+00 E= 1.986582D-01 MO Center= 1.9D+00, 6.6D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.259247 4 C s 159 -24.553940 6 C s 131 14.746462 5 C px 130 -10.734799 5 C s 102 9.967830 4 C px 178 5.513132 7 H s 132 -4.558702 5 C py 198 4.116999 8 C s 43 -3.554185 2 C s 133 3.480222 5 C pz Vector 73 Occ=0.000000D+00 E= 2.032149D-01 MO Center= 1.1D+00, 5.2D-01, -5.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.573389 4 C s 159 -32.576834 6 C s 130 -18.625745 5 C s 198 18.220324 8 C s 131 15.901883 5 C px 162 11.693989 6 C pz 43 -9.328718 2 C s 102 9.328217 4 C px 285 6.901546 11 N s 178 -6.087647 7 H s Vector 74 Occ=0.000000D+00 E= 2.125783D-01 MO Center= 1.1D+00, 5.9D-03, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.823259 4 C s 43 -28.102812 2 C s 198 -27.110018 8 C s 130 12.876553 5 C s 161 -10.876013 6 C py 132 -9.895169 5 C py 162 9.479328 6 C pz 104 8.728218 4 C pz 285 8.724045 11 N s 131 7.141742 5 C px Vector 75 Occ=0.000000D+00 E= 2.186300D-01 MO Center= 1.0D+00, -2.6D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 21.086780 8 C s 101 14.165379 4 C s 285 -9.265282 11 N s 160 7.743588 6 C px 162 7.454334 6 C pz 178 -7.393141 7 H s 155 6.151351 6 C s 43 -5.504298 2 C s 159 -5.421702 6 C s 200 5.398207 8 C py Vector 76 Occ=0.000000D+00 E= 2.270349D-01 MO Center= 4.0D-01, 3.8D-02, 5.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.965735 2 C s 198 -7.997620 8 C s 161 -7.215176 6 C py 162 -5.053982 6 C pz 159 -4.469359 6 C s 304 -4.204863 12 H s 199 -4.155341 8 C px 285 4.146656 11 N s 14 -4.069638 1 O s 194 3.838865 8 C s Vector 77 Occ=0.000000D+00 E= 2.343989D-01 MO Center= -3.1D-01, -6.0D-01, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 15.902791 8 C s 130 -10.949952 5 C s 159 -9.397602 6 C s 161 6.966646 6 C py 43 6.004421 2 C s 133 -4.785137 5 C pz 194 -3.534848 8 C s 160 3.262831 6 C px 200 3.104637 8 C py 126 2.580379 5 C s Vector 78 Occ=0.000000D+00 E= 2.422844D-01 MO Center= -1.4D-01, 5.5D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.383274 4 C s 43 -12.617141 2 C s 198 -9.916863 8 C s 104 8.012048 4 C pz 130 7.462691 5 C s 132 -6.905136 5 C py 133 -6.322988 5 C pz 334 4.577416 15 H s 344 -3.836713 16 H s 343 -3.817556 16 H s Vector 79 Occ=0.000000D+00 E= 2.456547D-01 MO Center= -4.0D-01, -7.5D-01, 4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.923969 4 C s 43 10.106848 2 C s 159 5.584994 6 C s 39 5.160931 2 C s 194 -4.611193 8 C s 14 -4.305929 1 O s 285 4.060005 11 N s 198 -3.547294 8 C s 131 -3.211165 5 C px 227 2.977178 9 O s Vector 80 Occ=0.000000D+00 E= 2.543197D-01 MO Center= -4.1D-01, 3.5D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.058036 2 C s 198 -14.382895 8 C s 161 -8.905704 6 C py 101 -8.130911 4 C s 285 5.527251 11 N s 104 -5.212348 4 C pz 133 4.673838 5 C pz 46 -4.342096 2 C pz 103 -4.287727 4 C py 131 4.088780 5 C px Vector 81 Occ=0.000000D+00 E= 2.625926D-01 MO Center= -1.6D-02, 9.0D-01, 8.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 38.474265 2 C s 101 -19.342399 4 C s 104 -9.732345 4 C pz 131 7.790855 5 C px 46 -7.096397 2 C pz 344 -6.489794 16 H s 44 5.856773 2 C px 159 5.505437 6 C s 14 -5.384753 1 O s 133 -5.188747 5 C pz Vector 82 Occ=0.000000D+00 E= 2.656545D-01 MO Center= 3.4D-01, 5.2D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.355557 6 C s 130 17.672269 5 C s 198 -11.312585 8 C s 43 -10.514223 2 C s 285 -8.618121 11 N s 101 -7.325085 4 C s 103 7.092020 4 C py 102 -7.013590 4 C px 131 -5.765928 5 C px 126 -5.251742 5 C s Vector 83 Occ=0.000000D+00 E= 2.723560D-01 MO Center= 9.0D-01, -7.5D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -10.422222 6 C s 285 9.848494 11 N s 101 9.620149 4 C s 178 6.232083 7 H s 130 -5.953158 5 C s 160 -5.281201 6 C px 131 4.993280 5 C px 132 4.037576 5 C py 133 3.944601 5 C pz 334 -3.700876 15 H s Vector 84 Occ=0.000000D+00 E= 2.835439D-01 MO Center= 2.5D-01, -6.8D-01, 1.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.230353 4 C s 159 -24.041042 6 C s 43 -19.019122 2 C s 198 14.943314 8 C s 130 -11.281991 5 C s 162 8.641705 6 C pz 104 8.490179 4 C pz 161 8.117390 6 C py 131 6.608795 5 C px 285 6.465173 11 N s Vector 85 Occ=0.000000D+00 E= 2.918395D-01 MO Center= 3.0D-01, -2.7D-01, -7.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.229287 8 C s 159 -23.874716 6 C s 130 -19.943258 5 C s 101 19.154801 4 C s 285 13.438155 11 N s 162 12.019930 6 C pz 160 -9.950116 6 C px 161 7.948806 6 C py 43 -7.838873 2 C s 178 -7.571237 7 H s Vector 86 Occ=0.000000D+00 E= 2.948676D-01 MO Center= -3.2D-01, 4.5D-02, 4.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.394454 4 C s 159 -32.939659 6 C s 198 22.704518 8 C s 130 -19.265364 5 C s 43 -10.725082 2 C s 131 6.537652 5 C px 285 6.401895 11 N s 200 6.346014 8 C py 102 5.501925 4 C px 161 4.590389 6 C py Vector 87 Occ=0.000000D+00 E= 3.008207D-01 MO Center= -1.5D-01, -4.6D-01, -1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.670143 4 C s 43 -13.380162 2 C s 160 -8.780329 6 C px 285 8.300870 11 N s 159 -7.494632 6 C s 103 7.002299 4 C py 162 5.775941 6 C pz 324 5.746689 14 H s 132 -5.515529 5 C py 131 5.460967 5 C px Vector 88 Occ=0.000000D+00 E= 3.070033D-01 MO Center= 5.1D-01, -1.1D+00, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.187255 11 N s 131 -4.080033 5 C px 101 -4.011080 4 C s 200 -3.934915 8 C py 353 -3.706872 17 H s 43 3.653624 2 C s 363 -3.365012 18 H s 198 -3.173229 8 C s 103 -2.907738 4 C py 159 2.183670 6 C s Vector 89 Occ=0.000000D+00 E= 3.111597D-01 MO Center= -3.2D-01, -5.8D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.894554 4 C s 159 -12.704463 6 C s 198 11.585962 8 C s 43 -7.129832 2 C s 160 6.544336 6 C px 161 6.193737 6 C py 103 -5.983972 4 C py 285 -5.826805 11 N s 130 -5.680916 5 C s 303 5.368876 12 H s Vector 90 Occ=0.000000D+00 E= 3.160451D-01 MO Center= -1.1D+00, -1.8D-01, 5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.889488 4 C s 43 -9.327295 2 C s 159 -8.752893 6 C s 160 7.831974 6 C px 130 -4.361025 5 C s 198 4.373735 8 C s 14 3.968381 1 O s 324 -3.904401 14 H s 39 -3.857734 2 C s 304 3.714439 12 H s Vector 91 Occ=0.000000D+00 E= 3.224631D-01 MO Center= -2.6D-01, -3.0D-01, -8.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.085332 4 C s 198 -8.119271 8 C s 162 8.062192 6 C pz 43 -6.702133 2 C s 159 -6.408063 6 C s 161 -4.457162 6 C py 324 -4.429099 14 H s 103 -4.077828 4 C py 256 4.013876 10 O s 178 -3.971905 7 H s Vector 92 Occ=0.000000D+00 E= 3.288869D-01 MO Center= -2.7D-01, 2.1D-01, 5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.577548 4 C s 43 -19.626930 2 C s 159 -11.756722 6 C s 162 10.805846 6 C pz 160 -9.227402 6 C px 198 7.211024 8 C s 303 6.947119 12 H s 131 5.331268 5 C px 256 4.806614 10 O s 14 -4.609468 1 O s Vector 93 Occ=0.000000D+00 E= 3.311792D-01 MO Center= -1.3D-01, 1.1D+00, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.381679 4 C s 43 -17.821420 2 C s 159 -8.865707 6 C s 104 5.129563 4 C pz 103 -4.803102 4 C py 46 4.486990 2 C pz 130 4.482915 5 C s 178 4.241203 7 H s 256 -4.010180 10 O s 334 -3.963831 15 H s Vector 94 Occ=0.000000D+00 E= 3.410325D-01 MO Center= -8.6D-01, -5.3D-01, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.325586 8 C s 43 -8.657321 2 C s 103 7.973326 4 C py 161 7.883428 6 C py 102 -7.072976 4 C px 314 -6.374820 13 H s 101 -5.949919 4 C s 160 -4.993482 6 C px 131 -4.370216 5 C px 201 4.180662 8 C pz Vector 95 Occ=0.000000D+00 E= 3.426670D-01 MO Center= -8.0D-01, -2.6D-01, 4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.994022 4 C s 198 18.103347 8 C s 159 -17.616163 6 C s 130 -10.829510 5 C s 160 7.161786 6 C px 285 -6.048102 11 N s 161 5.980722 6 C py 102 3.988189 4 C px 256 -3.861652 10 O s 103 3.577164 4 C py Vector 96 Occ=0.000000D+00 E= 3.567069D-01 MO Center= -8.9D-01, 9.7D-01, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.922961 11 N s 101 6.285494 4 C s 178 6.033895 7 H s 43 5.832359 2 C s 162 -5.564875 6 C pz 46 -5.185428 2 C pz 160 -5.100842 6 C px 131 4.848333 5 C px 102 4.671169 4 C px 227 -4.325133 9 O s Vector 97 Occ=0.000000D+00 E= 3.653064D-01 MO Center= -8.4D-01, 5.4D-01, 9.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.141413 2 C s 285 13.693214 11 N s 101 -11.719287 4 C s 160 -5.837981 6 C px 130 -5.717254 5 C s 104 -5.141662 4 C pz 103 4.436469 4 C py 303 4.232573 12 H s 72 -3.754976 3 O s 353 -3.565322 17 H s Vector 98 Occ=0.000000D+00 E= 3.778972D-01 MO Center= -1.6D-01, 6.9D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.987128 5 C s 198 -27.032577 8 C s 159 23.185363 6 C s 43 -20.060925 2 C s 101 18.748782 4 C s 161 -9.553421 6 C py 285 -7.254380 11 N s 178 -7.066848 7 H s 46 7.012127 2 C pz 177 -6.620316 7 H s Vector 99 Occ=0.000000D+00 E= 3.837155D-01 MO Center= -2.7D-01, 1.2D+00, -9.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.518254 2 C s 130 -10.208196 5 C s 159 -10.016139 6 C s 72 -7.074909 3 O s 285 -6.095410 11 N s 102 5.354964 4 C px 131 5.146376 5 C px 324 4.339312 14 H s 162 4.270640 6 C pz 46 -4.198544 2 C pz Vector 100 Occ=0.000000D+00 E= 3.937931D-01 MO Center= 6.2D-01, -5.8D-01, -7.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.522372 4 C s 159 -25.082055 6 C s 256 14.524832 10 O s 198 -14.289582 8 C s 131 12.741678 5 C px 102 10.738890 4 C px 285 10.658273 11 N s 162 8.718043 6 C pz 130 -8.322986 5 C s 132 -7.872199 5 C py Vector 101 Occ=0.000000D+00 E= 4.032251D-01 MO Center= -5.0D-01, -6.6D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.850698 4 C s 159 -18.556307 6 C s 130 -11.594670 5 C s 285 11.155619 11 N s 162 9.279241 6 C pz 256 8.595410 10 O s 131 7.386143 5 C px 43 -7.081999 2 C s 132 -7.049351 5 C py 102 5.872986 4 C px Vector 102 Occ=0.000000D+00 E= 4.131332D-01 MO Center= -5.0D-02, -2.5D-01, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.986669 4 C s 159 -19.832597 6 C s 198 -14.810340 8 C s 285 13.799717 11 N s 131 11.144206 5 C px 43 10.506881 2 C s 14 -10.127465 1 O s 102 9.927261 4 C px 161 -8.757637 6 C py 130 -7.336026 5 C s Vector 103 Occ=0.000000D+00 E= 4.232749D-01 MO Center= -3.6D-01, -2.0D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -24.573134 4 C s 43 24.290599 2 C s 14 -13.946474 1 O s 159 8.771482 6 C s 303 8.536001 12 H s 39 7.387692 2 C s 285 -5.357104 11 N s 227 -5.293436 9 O s 198 4.166321 8 C s 45 -4.113597 2 C py Vector 104 Occ=0.000000D+00 E= 4.348660D-01 MO Center= -2.4D-01, 3.0D-01, 1.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.344594 4 C s 159 -11.821772 6 C s 14 -6.284950 1 O s 130 -5.440592 5 C s 102 5.378890 4 C px 131 4.873440 5 C px 126 -4.652056 5 C s 132 -4.631662 5 C py 285 4.501906 11 N s 160 -2.602244 6 C px Vector 105 Occ=0.000000D+00 E= 4.508852D-01 MO Center= 2.3D-01, -5.6D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.234214 4 C s 285 8.787913 11 N s 256 -5.880497 10 O s 162 5.278018 6 C pz 39 5.016016 2 C s 160 -4.771537 6 C px 303 -4.341035 12 H s 199 4.047448 8 C px 159 -3.871021 6 C s 103 3.763185 4 C py Vector 106 Occ=0.000000D+00 E= 4.654027D-01 MO Center= -4.9D-01, 6.0D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.288406 2 C s 14 -8.027508 1 O s 285 -7.195061 11 N s 103 6.009002 4 C py 101 -5.964854 4 C s 198 -5.954305 8 C s 39 5.873426 2 C s 227 5.032642 9 O s 132 -4.925318 5 C py 160 4.855754 6 C px Vector 107 Occ=0.000000D+00 E= 4.689722D-01 MO Center= -1.8D-01, 3.3D-01, -3.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 31.228627 8 C s 159 -23.808200 6 C s 130 -20.690169 5 C s 101 15.715802 4 C s 97 10.466664 4 C s 200 7.710238 8 C py 131 6.967737 5 C px 227 -6.450569 9 O s 161 6.380747 6 C py 43 5.873759 2 C s Vector 108 Occ=0.000000D+00 E= 4.769016D-01 MO Center= 9.2D-01, 1.6D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.513146 8 C s 101 -6.606283 4 C s 256 -6.018260 10 O s 194 5.596541 8 C s 285 -5.365734 11 N s 155 4.730563 6 C s 126 4.621560 5 C s 161 4.331898 6 C py 200 4.219012 8 C py 227 -4.186751 9 O s Vector 109 Occ=0.000000D+00 E= 4.956618D-01 MO Center= -8.9D-01, 9.7D-01, 2.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.723927 3 O s 39 -5.647624 2 C s 43 -5.526190 2 C s 101 -4.815542 4 C s 103 4.673957 4 C py 155 4.287801 6 C s 133 -4.224696 5 C pz 41 -3.484451 2 C py 159 3.234731 6 C s 323 3.141230 14 H s Vector 110 Occ=0.000000D+00 E= 5.032600D-01 MO Center= -3.5D-03, 9.8D-01, -4.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.788529 2 C s 155 9.844910 6 C s 194 -7.188012 8 C s 39 6.112752 2 C s 133 -5.782202 5 C pz 14 -5.435783 1 O s 344 -4.363173 16 H s 72 -3.784961 3 O s 285 -3.493013 11 N s 132 -3.295908 5 C py center of mass -------------- x = -0.04805300 y = -0.02701739 z = 0.03670864 moments of inertia (a.u.) ------------------ 1484.043425227872 519.476931102668 420.823383530220 519.476931102668 1524.187195124520 -319.552694504773 420.823383530220 -319.552694504773 2193.088848561635 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.114803 -0.084515 -0.084515 2.283833 1 0 1 0 0.136451 -0.415340 -0.415340 0.967131 1 0 0 1 -1.020683 -0.096551 -0.096551 -0.827581 2 2 0 0 -40.155508 -327.067443 -327.067443 613.979379 2 1 1 0 3.799715 133.481223 133.481223 -263.162732 2 1 0 1 5.473778 108.943526 108.943526 -212.413274 2 0 2 0 -54.097116 -307.272385 -307.272385 560.447654 2 0 1 1 -6.633620 -79.415320 -79.415320 152.197019 2 0 0 2 -46.729771 -134.705053 -134.705053 222.680336 Line search: step= 1.00 grad=-1.2D-05 hess= 3.3D-06 energy= -551.617324 mode=downhill new step= 1.78 predicted energy= -551.617326 -------- Step 9 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.70506028 0.13237245 1.46156883 2 C 6.0000 -1.52111338 1.25098206 0.75074685 3 O 8.0000 -1.65977380 2.33287868 1.24524654 4 C 6.0000 -1.07753622 1.06464290 -0.69091351 5 C 6.0000 0.45136377 1.00927844 -0.78758158 6 C 6.0000 1.12738477 -0.10808922 0.02239140 7 H 1.0000 0.87407655 0.01191100 1.07707677 8 C 6.0000 0.56794148 -1.46672421 -0.40823104 9 O 8.0000 -0.53787519 -1.84162445 -0.10095517 10 O 8.0000 1.36729786 -2.18885560 -1.17133891 11 N 7.0000 2.57197019 -0.08496887 -0.21248191 12 H 1.0000 -1.47592094 -0.65663620 0.93523330 13 H 1.0000 -1.42850875 1.92880894 -1.24827008 14 H 1.0000 -1.52251421 0.16834792 -1.11871551 15 H 1.0000 0.85771401 1.95672823 -0.42962199 16 H 1.0000 0.74020133 0.90055514 -1.83549114 17 H 1.0000 2.20962492 -1.69250274 -1.22013012 18 H 1.0000 3.09340186 -0.27844251 0.63242203 19 H 1.0000 2.87409655 0.81597686 -0.55927445 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 572.9495862581 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.3260897663 1.0179444379 -0.8683320155 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.11238E-06 Largest S eigenvalue : 6.11238E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.11D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 569.6 Time prior to 1st pass: 569.6 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6173075399 -1.12D+03 5.40D-05 1.09D-04 575.5 d= 0,ls=0.0,diis 2 -551.6173255579 -1.80D-05 7.11D-06 4.28D-06 581.4 d= 0,ls=0.0,diis 3 -551.6173263271 -7.69D-07 3.79D-06 2.51D-06 587.3 Total DFT energy = -551.617326327120 One electron energy = -1889.030268596828 Coulomb energy = 836.129125148416 Exchange-Corr. energy = -71.665769136813 Nuclear repulsion energy = 572.949586258104 Numeric. integr. density = 78.000049697284 Total iterative time = 17.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056996D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566409 4 C s 89 0.453239 4 C s Vector 11 Occ=2.000000D+00 E=-1.263624D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397975 10 O s 219 0.249987 9 O s 252 0.245945 10 O s 190 0.228382 8 C s Vector 12 Occ=2.000000D+00 E=-1.226602D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.389734 1 O s 64 0.264129 3 O s 10 0.234707 1 O s 35 0.233276 2 C s 68 0.155429 3 O s Vector 13 Occ=2.000000D+00 E=-1.174405D+00 MO Center= 2.7D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.404213 9 O s 248 -0.306887 10 O s 223 0.298461 9 O s 252 -0.200294 10 O s Vector 14 Occ=2.000000D+00 E=-1.139084D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394283 3 O s 6 -0.330931 1 O s 68 0.270607 3 O s 10 -0.214859 1 O s Vector 15 Occ=2.000000D+00 E=-1.053023D+00 MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419309 11 N s 281 0.226855 11 N s 151 0.223103 6 C s Vector 16 Occ=2.000000D+00 E=-9.239137D-01 MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304787 5 C s 93 0.265873 4 C s 277 -0.174320 11 N s Vector 17 Occ=2.000000D+00 E=-8.335435D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.289028 6 C s 93 -0.262513 4 C s 190 0.161726 8 C s 277 -0.162505 11 N s Vector 18 Occ=2.000000D+00 E=-7.588856D-01 MO Center= 2.2D-01, 3.6D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.299131 5 C s 190 -0.201129 8 C s 93 -0.168296 4 C s 35 -0.163833 2 C s Vector 19 Occ=2.000000D+00 E=-7.213538D-01 MO Center= 9.2D-01, -1.5D+00, -7.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.261203 10 O px 190 -0.194588 8 C s 245 0.175747 10 O px 253 0.166117 10 O px 155 0.152328 6 C s Vector 20 Occ=2.000000D+00 E=-6.956881D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284596 1 O py 35 0.250236 2 C s 4 0.191466 1 O py 12 0.175561 1 O py Vector 21 Occ=2.000000D+00 E=-6.438703D-01 MO Center= 6.9D-01, -2.5D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.154610 8 C s Vector 22 Occ=2.000000D+00 E=-6.235277D-01 MO Center= 1.4D+00, 8.7D-02, -4.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.170888 11 N pz 362 0.160489 18 H s Vector 23 Occ=2.000000D+00 E=-6.025724D-01 MO Center= 8.5D-01, -3.5D-01, -2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.183745 11 N px 152 0.169009 6 C px Vector 24 Occ=2.000000D+00 E=-5.912132D-01 MO Center= -2.8D-01, 3.2D-01, -2.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.168084 2 C s Vector 25 Occ=2.000000D+00 E=-5.768253D-01 MO Center= 1.6D-01, -5.8D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.202587 9 O px 101 0.153140 4 C s 224 0.151999 9 O px Vector 26 Occ=2.000000D+00 E=-5.533740D-01 MO Center= 4.0D-01, -6.7D-01, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176998 10 O pz 191 0.168827 8 C px Vector 27 Occ=2.000000D+00 E=-5.421824D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.255781 4 C s 9 -0.188254 1 O pz 43 -0.159779 2 C s 159 -0.156114 6 C s 66 0.153651 3 O py Vector 28 Occ=2.000000D+00 E=-5.324697D-01 MO Center= -5.5D-01, 7.3D-01, 4.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.212485 4 C s 159 -0.162036 6 C s 36 -0.160811 2 C px Vector 29 Occ=2.000000D+00 E=-5.216673D-01 MO Center= -2.7D-01, 5.3D-01, 3.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171491 10 O py Vector 30 Occ=2.000000D+00 E=-4.938012D-01 MO Center= -2.2D-02, -2.2D-01, -3.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.164840 5 C s Vector 31 Occ=2.000000D+00 E=-4.784619D-01 MO Center= -1.9D-01, 1.0D-02, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.248561 6 C s 130 0.244875 5 C s 198 -0.221252 8 C s 250 0.173278 10 O py Vector 32 Occ=2.000000D+00 E=-4.638268D-01 MO Center= 1.2D-02, 4.6D-01, -3.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.168624 8 C s Vector 33 Occ=2.000000D+00 E=-4.489235D-01 MO Center= -1.3D-01, 5.1D-01, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.215116 5 C px 94 0.203543 4 C px 127 -0.178725 5 C px Vector 34 Occ=2.000000D+00 E=-4.302452D-01 MO Center= -7.4D-01, 6.9D-01, 4.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203293 1 O pz 13 0.163990 1 O pz Vector 35 Occ=2.000000D+00 E=-4.172741D-01 MO Center= 3.2D-01, -1.7D+00, -5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.345629 4 C s 159 -0.313569 6 C s 222 -0.254293 9 O pz 226 -0.229204 9 O pz 251 0.228403 10 O pz 255 0.213974 10 O pz 130 -0.200586 5 C s 218 -0.170198 9 O pz 247 0.152590 10 O pz Vector 36 Occ=2.000000D+00 E=-4.010564D-01 MO Center= 1.2D+00, -6.3D-01, -2.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.196700 9 O py 280 0.191588 11 N pz 225 0.189743 9 O py 284 0.186418 11 N pz 283 0.175773 11 N py 279 0.166254 11 N py 281 -0.152255 11 N s Vector 37 Occ=2.000000D+00 E=-3.884714D-01 MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.287261 3 O px 7 0.264005 1 O px 11 0.258905 1 O px 69 -0.251809 3 O px 61 -0.192004 3 O px 3 0.177598 1 O px Vector 38 Occ=2.000000D+00 E=-3.614292D-01 MO Center= 8.8D-01, -7.0D-01, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.223141 9 O py 225 0.220953 9 O py 281 0.177988 11 N s 155 0.171485 6 C s 283 -0.171455 11 N py 279 -0.170401 11 N py 217 0.152478 9 O py 280 -0.153029 11 N pz 284 -0.152861 11 N pz Vector 39 Occ=2.000000D+00 E=-3.476047D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.450950 4 C s 67 -0.343101 3 O pz 71 -0.316130 3 O pz 159 -0.278512 6 C s 63 -0.233212 3 O pz 43 -0.196945 2 C s Vector 40 Occ=0.000000D+00 E=-2.284517D-02 MO Center= 3.3D+00, 4.8D-01, -1.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.826274 2 C s 159 1.715323 6 C s 160 1.397393 6 C px 364 -1.181540 18 H s 130 1.169992 5 C s 374 -1.045519 19 H s 198 0.859678 8 C s 344 -0.792645 16 H s 334 -0.719850 15 H s 101 -0.641987 4 C s Vector 41 Occ=0.000000D+00 E=-3.425247D-03 MO Center= 9.3D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.437801 4 C s 344 -2.308816 16 H s 198 2.034624 8 C s 314 -1.629970 13 H s 159 -1.362274 6 C s 364 1.229526 18 H s 178 1.163397 7 H s 133 -0.858823 5 C pz 161 0.794586 6 C py 131 0.609215 5 C px Vector 42 Occ=0.000000D+00 E= 6.077373D-03 MO Center= 1.5D+00, 1.3D-01, -5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.305204 8 C s 334 2.375551 15 H s 130 -1.781332 5 C s 161 1.781145 6 C py 43 -1.644199 2 C s 354 -1.504517 17 H s 159 -1.446704 6 C s 178 1.429171 7 H s 131 -1.355828 5 C px 133 -1.334613 5 C pz Vector 43 Occ=0.000000D+00 E= 7.695679D-03 MO Center= 6.9D-01, 1.3D-01, -2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.696519 8 C s 178 -2.699123 7 H s 374 1.972727 19 H s 130 -1.598709 5 C s 43 1.556143 2 C s 162 1.542008 6 C pz 200 1.319531 8 C py 324 -1.264191 14 H s 159 -1.209945 6 C s 161 1.062902 6 C py Vector 44 Occ=0.000000D+00 E= 1.945572D-02 MO Center= 6.6D-01, -8.2D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.975111 4 C s 354 2.050546 17 H s 314 -1.924477 13 H s 198 -1.273698 8 C s 199 -1.046808 8 C px 159 -0.972134 6 C s 103 0.834514 4 C py 324 -0.804009 14 H s 43 0.746893 2 C s 132 -0.693261 5 C py Vector 45 Occ=0.000000D+00 E= 3.254751D-02 MO Center= -4.7D-01, -2.9D-03, -7.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -9.052186 6 C s 101 8.349901 4 C s 130 -6.120589 5 C s 198 5.627825 8 C s 324 -3.754203 14 H s 344 3.733608 16 H s 103 -2.576913 4 C py 131 2.517323 5 C px 102 2.352727 4 C px 374 -2.347238 19 H s Vector 46 Occ=0.000000D+00 E= 3.347026D-02 MO Center= 1.1D+00, 2.9D-01, -1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.727997 4 C s 178 3.663382 7 H s 314 -3.328766 13 H s 160 3.060510 6 C px 159 -2.824274 6 C s 43 -2.596723 2 C s 364 -2.427671 18 H s 344 2.253896 16 H s 133 1.650343 5 C pz 103 1.423288 4 C py Vector 47 Occ=0.000000D+00 E= 3.595869D-02 MO Center= 8.4D-01, 4.4D-01, -9.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.277016 4 C s 198 -5.449557 8 C s 43 -3.826554 2 C s 314 3.511338 13 H s 334 3.129373 15 H s 324 -2.929564 14 H s 103 -2.666646 4 C py 344 -2.304686 16 H s 354 2.308488 17 H s 130 2.249103 5 C s Vector 48 Occ=0.000000D+00 E= 4.657193D-02 MO Center= 2.8D-02, 1.0D-01, 7.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.370640 2 C s 198 5.700696 8 C s 130 -5.279299 5 C s 334 5.094774 15 H s 324 4.642149 14 H s 101 -4.385704 4 C s 103 3.446071 4 C py 344 -3.116849 16 H s 314 -2.913740 13 H s 132 -2.823826 5 C py Vector 49 Occ=0.000000D+00 E= 4.969194D-02 MO Center= -7.8D-01, 5.2D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.478627 4 C s 178 -3.940653 7 H s 131 3.212194 5 C px 344 -2.928923 16 H s 162 2.893749 6 C pz 132 -2.711456 5 C py 334 2.237770 15 H s 102 1.907432 4 C px 198 -1.750077 8 C s 304 1.704151 12 H s Vector 50 Occ=0.000000D+00 E= 5.508632D-02 MO Center= -1.9D-01, 4.6D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.371322 2 C s 198 -4.314257 8 C s 285 3.552172 11 N s 160 -3.068514 6 C px 334 3.035953 15 H s 178 -2.732513 7 H s 131 2.577910 5 C px 200 -2.583201 8 C py 161 -2.469644 6 C py 132 -2.262547 5 C py Vector 51 Occ=0.000000D+00 E= 6.702174D-02 MO Center= 9.1D-02, 3.1D-01, 2.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.933428 2 C s 198 -5.567269 8 C s 178 4.411108 7 H s 101 -4.096702 4 C s 159 3.661516 6 C s 314 3.258034 13 H s 130 3.202588 5 C s 364 -3.134720 18 H s 161 -3.092402 6 C py 334 -2.825186 15 H s Vector 52 Occ=0.000000D+00 E= 7.899231D-02 MO Center= 6.7D-01, -1.8D-01, -4.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.657455 11 N s 101 -4.730261 4 C s 131 -3.753472 5 C px 160 -3.604763 6 C px 178 3.255264 7 H s 324 -2.858359 14 H s 198 -2.572425 8 C s 374 2.278159 19 H s 130 -2.091457 5 C s 200 -2.013870 8 C py Vector 53 Occ=0.000000D+00 E= 8.285604D-02 MO Center= -1.1D+00, 3.0D-01, 3.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.217877 4 C s 43 -10.797647 2 C s 130 4.142650 5 C s 46 3.389618 2 C pz 104 3.339498 4 C pz 162 3.297521 6 C pz 200 -3.249863 8 C py 45 3.126758 2 C py 160 -2.918266 6 C px 198 -2.703307 8 C s Vector 54 Occ=0.000000D+00 E= 9.066131D-02 MO Center= 1.6D-02, -1.6D-01, -6.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.411796 4 C s 159 -8.072168 6 C s 160 -7.391937 6 C px 43 -7.329986 2 C s 285 5.991632 11 N s 324 3.752438 14 H s 178 3.680568 7 H s 130 -3.193906 5 C s 314 -2.826482 13 H s 46 2.739307 2 C pz Vector 55 Occ=0.000000D+00 E= 9.493797D-02 MO Center= 1.6D-01, -2.6D-01, -5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.765073 8 C s 43 9.710411 2 C s 130 -7.804403 5 C s 161 7.651338 6 C py 101 -7.392468 4 C s 104 -5.454585 4 C pz 200 3.682250 8 C py 285 -3.042569 11 N s 324 -3.015815 14 H s 159 -2.967441 6 C s Vector 56 Occ=0.000000D+00 E= 9.911909D-02 MO Center= -3.9D-02, 2.7D-01, 9.7D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.126975 4 C s 159 -6.112876 6 C s 43 4.279353 2 C s 161 -3.830604 6 C py 130 -3.745974 5 C s 102 3.131694 4 C px 131 2.950230 5 C px 200 2.737147 8 C py 72 -2.686883 3 O s 160 1.857322 6 C px Vector 57 Occ=0.000000D+00 E= 1.040797D-01 MO Center= -5.3D-01, 2.1D-01, 1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.514381 4 C s 159 -8.885593 6 C s 131 8.071104 5 C px 162 5.226683 6 C pz 102 4.485460 4 C px 43 -3.752956 2 C s 161 -3.514082 6 C py 201 -3.522871 8 C pz 46 3.196249 2 C pz 178 -2.491150 7 H s Vector 58 Occ=0.000000D+00 E= 1.094226D-01 MO Center= 5.8D-01, 1.9D-01, -9.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.916405 6 C s 130 15.541724 5 C s 198 -13.721608 8 C s 101 -12.101087 4 C s 160 8.160099 6 C px 285 -7.227601 11 N s 162 -5.405141 6 C pz 199 -5.133963 8 C px 102 -4.812735 4 C px 131 -4.282911 5 C px Vector 59 Occ=0.000000D+00 E= 1.184228D-01 MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.078343 8 C s 43 11.128475 2 C s 161 4.528974 6 C py 314 -4.242960 13 H s 101 -4.145649 4 C s 132 3.880185 5 C py 344 -3.724234 16 H s 133 -3.693787 5 C pz 334 -3.600544 15 H s 200 3.224327 8 C py Vector 60 Occ=0.000000D+00 E= 1.228090D-01 MO Center= 8.6D-01, 3.4D-01, 4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.546690 4 C s 159 -15.372845 6 C s 131 8.648839 5 C px 130 -7.317542 5 C s 178 7.345137 7 H s 43 -4.079700 2 C s 162 -3.590283 6 C pz 102 3.319884 4 C px 304 2.554409 12 H s 160 -2.361078 6 C px Vector 61 Occ=0.000000D+00 E= 1.306548D-01 MO Center= 5.3D-01, 2.4D-02, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.734571 2 C s 198 -17.726541 8 C s 104 -8.767553 4 C pz 161 -8.320178 6 C py 159 8.019170 6 C s 101 -7.006575 4 C s 131 6.835686 5 C px 130 5.754155 5 C s 178 -5.375272 7 H s 133 5.071417 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355259D-01 MO Center= -6.0D-01, 9.4D-01, 4.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.333386 8 C s 130 -8.730704 5 C s 178 7.244063 7 H s 159 -6.292463 6 C s 132 5.903896 5 C py 161 5.907167 6 C py 101 -5.265945 4 C s 334 -5.023126 15 H s 102 4.254452 4 C px 200 4.059025 8 C py Vector 63 Occ=0.000000D+00 E= 1.400196D-01 MO Center= 7.1D-02, 6.8D-01, -3.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.968234 8 C s 159 25.032583 6 C s 130 19.829444 5 C s 101 -18.427734 4 C s 161 -11.108467 6 C py 162 -9.598668 6 C pz 131 -8.559181 5 C px 285 -7.376467 11 N s 133 7.160603 5 C pz 102 -6.768360 4 C px Vector 64 Occ=0.000000D+00 E= 1.438347D-01 MO Center= 3.2D-02, 9.0D-02, -1.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.155538 8 C s 101 21.346976 4 C s 159 -17.367498 6 C s 43 -16.309558 2 C s 130 -11.345924 5 C s 161 7.781659 6 C py 46 6.626523 2 C pz 200 6.628305 8 C py 104 5.244984 4 C pz 344 5.236113 16 H s Vector 65 Occ=0.000000D+00 E= 1.477473D-01 MO Center= -3.3D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.051729 14 H s 101 -7.577278 4 C s 103 7.461327 4 C py 130 -6.594685 5 C s 43 4.377134 2 C s 199 4.243240 8 C px 198 4.184098 8 C s 344 4.177631 16 H s 314 -4.024008 13 H s 334 -3.631737 15 H s Vector 66 Occ=0.000000D+00 E= 1.511670D-01 MO Center= 9.5D-01, 9.1D-01, -3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.791383 4 C s 162 7.680370 6 C pz 178 -7.676413 7 H s 43 -7.107080 2 C s 103 6.872688 4 C py 132 -6.786491 5 C py 324 5.889055 14 H s 160 5.439436 6 C px 133 -5.241019 5 C pz 285 -5.147134 11 N s Vector 67 Occ=0.000000D+00 E= 1.615437D-01 MO Center= 7.2D-02, 1.4D-01, -9.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.980154 4 C s 198 8.457761 8 C s 344 7.196311 16 H s 324 -6.707128 14 H s 132 6.405132 5 C py 159 -5.791163 6 C s 160 5.704723 6 C px 133 4.877097 5 C pz 334 -4.786268 15 H s 103 -3.594335 4 C py Vector 68 Occ=0.000000D+00 E= 1.642758D-01 MO Center= -2.4D-02, 3.8D-01, 6.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.791177 2 C s 198 -15.227621 8 C s 102 11.615828 4 C px 161 -8.426637 6 C py 160 8.050025 6 C px 46 -6.764185 2 C pz 159 -6.706986 6 C s 131 6.437639 5 C px 314 5.291165 13 H s 133 5.214784 5 C pz Vector 69 Occ=0.000000D+00 E= 1.684748D-01 MO Center= 1.2D+00, -4.2D-01, -3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.105337 4 C s 159 -21.021838 6 C s 43 -11.398158 2 C s 131 9.254869 5 C px 102 7.696038 4 C px 161 -6.676110 6 C py 198 -5.906024 8 C s 133 4.763862 5 C pz 130 -4.146147 5 C s 132 -4.046867 5 C py Vector 70 Occ=0.000000D+00 E= 1.731500D-01 MO Center= 6.6D-02, 9.0D-01, 6.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.337738 2 C s 130 -23.361398 5 C s 159 -18.711504 6 C s 198 13.932188 8 C s 131 8.271773 5 C px 102 8.062826 4 C px 334 6.944938 15 H s 132 -6.236014 5 C py 103 5.825305 4 C py 324 5.719086 14 H s Vector 71 Occ=0.000000D+00 E= 1.802582D-01 MO Center= 9.0D-01, 1.2D-01, -8.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.115665 4 C s 43 -21.007722 2 C s 159 -9.375196 6 C s 132 -8.858576 5 C py 104 8.652216 4 C pz 103 6.833863 4 C py 46 5.015072 2 C pz 162 5.020494 6 C pz 334 5.003949 15 H s 133 -4.325262 5 C pz Vector 72 Occ=0.000000D+00 E= 1.986975D-01 MO Center= 1.8D+00, 6.6D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.429254 4 C s 159 -24.767424 6 C s 131 14.806320 5 C px 130 -10.855978 5 C s 102 10.002277 4 C px 178 5.496800 7 H s 132 -4.519576 5 C py 198 4.347466 8 C s 43 -3.594705 2 C s 133 3.500681 5 C pz Vector 73 Occ=0.000000D+00 E= 2.032234D-01 MO Center= 1.1D+00, 5.1D-01, -5.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.635498 4 C s 159 -32.616281 6 C s 130 -18.589091 5 C s 198 18.307899 8 C s 131 15.874846 5 C px 162 11.795192 6 C pz 43 -9.461897 2 C s 102 9.298318 4 C px 285 6.930987 11 N s 178 -6.174209 7 H s Vector 74 Occ=0.000000D+00 E= 2.126972D-01 MO Center= 1.1D+00, 1.1D-02, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.824772 4 C s 43 -28.119837 2 C s 198 -27.280634 8 C s 130 12.942002 5 C s 161 -10.894496 6 C py 132 -9.928160 5 C py 162 9.408839 6 C pz 104 8.740465 4 C pz 285 8.754339 11 N s 131 7.154931 5 C px Vector 75 Occ=0.000000D+00 E= 2.186778D-01 MO Center= 1.0D+00, -2.6D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 20.982590 8 C s 101 13.952256 4 C s 285 -9.263547 11 N s 160 7.719387 6 C px 162 7.458721 6 C pz 178 -7.407451 7 H s 155 6.159825 6 C s 43 -5.540365 2 C s 200 5.376426 8 C py 159 -5.222649 6 C s Vector 76 Occ=0.000000D+00 E= 2.269769D-01 MO Center= 3.9D-01, 3.8D-02, 5.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.029307 2 C s 198 -7.781786 8 C s 161 -7.146193 6 C py 162 -5.043541 6 C pz 159 -4.600532 6 C s 304 -4.178941 12 H s 199 -4.128188 8 C px 285 4.104143 11 N s 14 -4.061763 1 O s 194 3.832649 8 C s Vector 77 Occ=0.000000D+00 E= 2.342454D-01 MO Center= -3.1D-01, -6.1D-01, 1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 15.928318 8 C s 130 -10.924152 5 C s 159 -9.346549 6 C s 161 6.966454 6 C py 43 6.081523 2 C s 133 -4.809813 5 C pz 194 -3.567689 8 C s 160 3.282483 6 C px 200 3.106543 8 C py 126 2.539806 5 C s Vector 78 Occ=0.000000D+00 E= 2.422990D-01 MO Center= -1.4D-01, 5.4D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.554138 4 C s 43 -12.981169 2 C s 198 -9.950640 8 C s 104 8.110498 4 C pz 130 7.562216 5 C s 132 -6.915675 5 C py 133 -6.287668 5 C pz 334 4.572479 15 H s 343 -3.808723 16 H s 344 -3.799337 16 H s Vector 79 Occ=0.000000D+00 E= 2.456184D-01 MO Center= -3.9D-01, -7.4D-01, 4.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.985800 4 C s 43 10.224049 2 C s 159 5.557400 6 C s 39 5.173979 2 C s 194 -4.589198 8 C s 14 -4.318725 1 O s 285 4.166853 11 N s 198 -3.592988 8 C s 131 -3.179632 5 C px 227 2.946295 9 O s Vector 80 Occ=0.000000D+00 E= 2.544216D-01 MO Center= -4.2D-01, 3.6D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.623175 2 C s 198 -14.360625 8 C s 161 -8.839011 6 C py 101 -7.802392 4 C s 285 5.563606 11 N s 104 -5.041913 4 C pz 133 4.647278 5 C pz 103 -4.366684 4 C py 46 -4.258058 2 C pz 131 4.045875 5 C px Vector 81 Occ=0.000000D+00 E= 2.626409D-01 MO Center= -7.5D-03, 9.2D-01, 9.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 38.743516 2 C s 101 -18.951905 4 C s 104 -9.721191 4 C pz 131 8.039473 5 C px 46 -7.170219 2 C pz 344 -6.528357 16 H s 44 5.884305 2 C px 14 -5.463285 1 O s 133 -5.245387 5 C pz 178 -5.112956 7 H s Vector 82 Occ=0.000000D+00 E= 2.657218D-01 MO Center= 3.4D-01, 5.1D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.416983 6 C s 130 17.507295 5 C s 198 -11.394023 8 C s 43 -9.385136 2 C s 285 -8.645505 11 N s 101 -7.776736 4 C s 103 7.185460 4 C py 102 -6.856436 4 C px 131 -5.481608 5 C px 126 -5.267256 5 C s Vector 83 Occ=0.000000D+00 E= 2.722928D-01 MO Center= 9.0D-01, -7.4D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.361757 6 C s 285 -9.805580 11 N s 101 -9.353256 4 C s 178 -6.240301 7 H s 130 5.984840 5 C s 160 5.238593 6 C px 131 -5.044967 5 C px 132 -4.093279 5 C py 133 -3.950151 5 C pz 334 3.726049 15 H s Vector 84 Occ=0.000000D+00 E= 2.834463D-01 MO Center= 2.6D-01, -6.8D-01, 8.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.430448 4 C s 159 -24.248338 6 C s 43 -19.142927 2 C s 198 15.050767 8 C s 130 -11.340551 5 C s 162 8.694112 6 C pz 104 8.528832 4 C pz 161 8.171930 6 C py 131 6.649410 5 C px 285 6.544534 11 N s Vector 85 Occ=0.000000D+00 E= 2.918053D-01 MO Center= 3.0D-01, -2.7D-01, -7.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.973634 8 C s 159 -23.687683 6 C s 130 -19.739041 5 C s 101 19.016327 4 C s 285 13.469538 11 N s 162 12.034431 6 C pz 160 -10.043638 6 C px 43 -7.896201 2 C s 161 7.860442 6 C py 178 -7.586235 7 H s Vector 86 Occ=0.000000D+00 E= 2.948672D-01 MO Center= -3.2D-01, 4.5D-02, 4.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.740762 4 C s 159 -33.217922 6 C s 198 22.892202 8 C s 130 -19.328504 5 C s 43 -10.964019 2 C s 131 6.591204 5 C px 285 6.450807 11 N s 200 6.388719 8 C py 102 5.536738 4 C px 161 4.647505 6 C py Vector 87 Occ=0.000000D+00 E= 3.008268D-01 MO Center= -1.6D-01, -4.5D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.535434 4 C s 43 -13.274432 2 C s 160 -8.626845 6 C px 285 8.256863 11 N s 159 -7.349325 6 C s 103 7.022561 4 C py 324 5.749194 14 H s 162 5.654885 6 C pz 132 -5.525514 5 C py 131 5.411199 5 C px Vector 88 Occ=0.000000D+00 E= 3.070083D-01 MO Center= 5.0D-01, -1.1D+00, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.000542 11 N s 131 -4.140056 5 C px 101 -3.917094 4 C s 200 -3.889183 8 C py 353 -3.696211 17 H s 43 3.676625 2 C s 363 -3.332016 18 H s 198 -3.071350 8 C s 103 -3.044571 4 C py 159 2.101685 6 C s Vector 89 Occ=0.000000D+00 E= 3.112190D-01 MO Center= -3.2D-01, -6.0D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.866936 4 C s 159 -12.735427 6 C s 198 11.634008 8 C s 43 -7.111328 2 C s 160 6.576396 6 C px 161 6.166609 6 C py 103 -6.004331 4 C py 285 -5.930285 11 N s 130 -5.686129 5 C s 303 5.318724 12 H s Vector 90 Occ=0.000000D+00 E= 3.159697D-01 MO Center= -1.0D+00, -1.7D-01, 5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.703874 4 C s 43 -9.147792 2 C s 159 -8.679837 6 C s 160 7.859151 6 C px 198 4.424857 8 C s 130 -4.339793 5 C s 14 3.949963 1 O s 324 -3.893874 14 H s 39 -3.817786 2 C s 304 3.658176 12 H s Vector 91 Occ=0.000000D+00 E= 3.224942D-01 MO Center= -2.4D-01, -3.3D-01, -9.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.737290 4 C s 162 8.108137 6 C pz 198 -8.109537 8 C s 43 -6.498451 2 C s 159 -6.293189 6 C s 161 -4.468991 6 C py 324 -4.427973 14 H s 178 -4.037694 7 H s 256 4.044008 10 O s 103 -4.012960 4 C py Vector 92 Occ=0.000000D+00 E= 3.287653D-01 MO Center= -2.8D-01, 2.0D-01, 5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.738126 4 C s 43 -20.324120 2 C s 159 -12.162224 6 C s 162 10.709155 6 C pz 160 -9.108475 6 C px 198 7.261519 8 C s 303 6.962291 12 H s 131 5.447369 5 C px 256 4.671093 10 O s 14 -4.585707 1 O s Vector 93 Occ=0.000000D+00 E= 3.312487D-01 MO Center= -1.4D-01, 1.1D+00, 2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.357272 4 C s 43 -16.968454 2 C s 159 -8.414807 6 C s 104 4.959236 4 C pz 103 -4.735821 4 C py 130 4.585958 5 C s 46 4.450163 2 C pz 178 4.388730 7 H s 256 -4.179707 10 O s 45 3.906283 2 C py Vector 94 Occ=0.000000D+00 E= 3.411041D-01 MO Center= -8.7D-01, -5.1D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.031735 8 C s 43 -8.570466 2 C s 103 7.929020 4 C py 161 7.796280 6 C py 102 -7.189358 4 C px 101 -6.594590 4 C s 314 -6.336071 13 H s 160 -5.196326 6 C px 131 -4.438904 5 C px 201 4.138339 8 C pz Vector 95 Occ=0.000000D+00 E= 3.426428D-01 MO Center= -7.8D-01, -2.7D-01, 3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.039653 4 C s 198 18.435017 8 C s 159 -17.704587 6 C s 130 -10.899375 5 C s 160 7.055981 6 C px 161 6.160674 6 C py 285 -6.008528 11 N s 102 3.856908 4 C px 256 -3.847003 10 O s 103 3.745044 4 C py Vector 96 Occ=0.000000D+00 E= 3.566867D-01 MO Center= -8.8D-01, 9.6D-01, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.062282 11 N s 101 6.122788 4 C s 178 6.052979 7 H s 43 5.985115 2 C s 162 -5.587448 6 C pz 46 -5.212814 2 C pz 160 -5.151238 6 C px 131 4.862745 5 C px 102 4.694690 4 C px 227 -4.326189 9 O s Vector 97 Occ=0.000000D+00 E= 3.653602D-01 MO Center= -8.4D-01, 5.4D-01, 9.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.162731 2 C s 285 13.601524 11 N s 101 -11.912555 4 C s 160 -5.809670 6 C px 130 -5.698160 5 C s 104 -5.161215 4 C pz 103 4.409222 4 C py 303 4.185858 12 H s 72 -3.710956 3 O s 353 -3.547393 17 H s Vector 98 Occ=0.000000D+00 E= 3.778928D-01 MO Center= -1.5D-01, 7.0D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.924839 5 C s 198 -27.040394 8 C s 159 23.101855 6 C s 43 -19.924400 2 C s 101 18.746033 4 C s 161 -9.556594 6 C py 285 -7.313111 11 N s 178 -7.043186 7 H s 46 6.954183 2 C pz 177 -6.601405 7 H s Vector 99 Occ=0.000000D+00 E= 3.837931D-01 MO Center= -2.8D-01, 1.2D+00, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.714983 2 C s 130 -10.620016 5 C s 159 -10.291598 6 C s 72 -7.079587 3 O s 285 -5.934469 11 N s 102 5.398823 4 C px 131 5.151365 5 C px 198 4.536894 8 C s 324 4.358532 14 H s 46 -4.281598 2 C pz Vector 100 Occ=0.000000D+00 E= 3.938371D-01 MO Center= 6.3D-01, -5.8D-01, -7.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.357549 4 C s 159 -25.098801 6 C s 256 14.533542 10 O s 198 -14.088351 8 C s 131 12.697704 5 C px 102 10.695034 4 C px 285 10.571931 11 N s 162 8.758154 6 C pz 130 -8.369251 5 C s 132 -7.861288 5 C py Vector 101 Occ=0.000000D+00 E= 4.031786D-01 MO Center= -5.0D-01, -6.5D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.544195 4 C s 159 -18.494675 6 C s 130 -11.636172 5 C s 285 11.098601 11 N s 162 9.241282 6 C pz 256 8.550162 10 O s 131 7.307887 5 C px 132 -7.015188 5 C py 43 -6.974985 2 C s 102 5.816575 4 C px Vector 102 Occ=0.000000D+00 E= 4.131680D-01 MO Center= -5.7D-02, -2.5D-01, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.166487 4 C s 159 -20.025554 6 C s 198 -14.914674 8 C s 285 13.893108 11 N s 131 11.195668 5 C px 43 10.561711 2 C s 14 -10.157448 1 O s 102 10.001351 4 C px 161 -8.769206 6 C py 130 -7.441199 5 C s Vector 103 Occ=0.000000D+00 E= 4.231477D-01 MO Center= -3.6D-01, -1.9D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -24.850696 4 C s 43 24.416229 2 C s 14 -13.922357 1 O s 159 9.004315 6 C s 303 8.517896 12 H s 39 7.399878 2 C s 285 -5.442017 11 N s 227 -5.321735 9 O s 198 4.189932 8 C s 45 -4.126433 2 C py Vector 104 Occ=0.000000D+00 E= 4.348778D-01 MO Center= -2.4D-01, 3.0D-01, 1.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.437008 4 C s 159 -11.890480 6 C s 14 -6.354699 1 O s 130 -5.455481 5 C s 102 5.416622 4 C px 131 4.913231 5 C px 126 -4.650662 5 C s 132 -4.644415 5 C py 285 4.535790 11 N s 160 -2.595854 6 C px Vector 105 Occ=0.000000D+00 E= 4.506821D-01 MO Center= 2.3D-01, -5.6D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.467456 4 C s 285 8.773415 11 N s 256 -5.893119 10 O s 162 5.280818 6 C pz 39 4.988524 2 C s 160 -4.794188 6 C px 303 -4.334624 12 H s 199 4.049369 8 C px 159 -4.015373 6 C s 103 3.772927 4 C py Vector 106 Occ=0.000000D+00 E= 4.654251D-01 MO Center= -4.9D-01, 5.0D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.174171 2 C s 14 -7.972934 1 O s 285 -7.148621 11 N s 198 -6.533221 8 C s 101 -6.109767 4 C s 39 5.937152 2 C s 103 5.940724 4 C py 227 5.163233 9 O s 132 -4.987335 5 C py 160 4.823520 6 C px Vector 107 Occ=0.000000D+00 E= 4.690954D-01 MO Center= -1.8D-01, 3.4D-01, -3.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 31.240611 8 C s 159 -23.722336 6 C s 130 -20.716464 5 C s 101 15.340296 4 C s 97 10.430067 4 C s 200 7.694086 8 C py 131 6.899547 5 C px 161 6.394148 6 C py 227 -6.369146 9 O s 43 6.245251 2 C s Vector 108 Occ=0.000000D+00 E= 4.769692D-01 MO Center= 9.2D-01, 1.6D-01, -5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.535964 8 C s 101 -6.328791 4 C s 256 -6.033278 10 O s 194 5.585041 8 C s 285 -5.211470 11 N s 155 4.732633 6 C s 126 4.602791 5 C s 161 4.327009 6 C py 200 4.219068 8 C py 227 -4.160003 9 O s Vector 109 Occ=0.000000D+00 E= 4.955666D-01 MO Center= -8.8D-01, 9.6D-01, 2.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.701649 3 O s 39 -5.626479 2 C s 43 -5.440652 2 C s 101 -4.760278 4 C s 103 4.640464 4 C py 155 4.320147 6 C s 133 -4.229016 5 C pz 41 -3.484020 2 C py 159 3.171478 6 C s 344 -3.149145 16 H s Vector 110 Occ=0.000000D+00 E= 5.034350D-01 MO Center= -5.1D-03, 9.8D-01, -4.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.819227 2 C s 155 9.800704 6 C s 194 -7.193198 8 C s 39 6.084861 2 C s 133 -5.772889 5 C pz 14 -5.425425 1 O s 344 -4.352770 16 H s 72 -3.811169 3 O s 285 -3.459336 11 N s 131 3.291297 5 C px center of mass -------------- x = -0.04742981 y = -0.02627966 z = 0.03611464 moments of inertia (a.u.) ------------------ 1484.311788972872 518.631616180680 420.668659805994 518.631616180680 1523.847944023009 -319.980955292333 420.668659805994 -319.980955292333 2191.950039001989 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.110838 -0.107626 -0.107626 2.326090 1 0 1 0 0.134414 -0.441765 -0.441765 1.017944 1 0 0 1 -1.017770 -0.074719 -0.074719 -0.868332 2 2 0 0 -40.154236 -326.834928 -326.834928 613.515621 2 1 1 0 3.781951 133.251343 133.251343 -262.720735 2 1 0 1 5.465909 108.898760 108.898760 -212.331611 2 0 2 0 -54.087157 -307.190850 -307.190850 560.294543 2 0 1 1 -6.630874 -79.530414 -79.530414 152.429955 2 0 0 2 -46.725880 -134.848860 -134.848860 222.971840 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.222097 0.250148 2.761965 0.000244 -0.000348 -0.000149 2 C -2.874487 2.364013 1.418706 -0.000113 0.000147 0.000178 3 O -3.136518 4.408501 2.353175 0.000043 -0.000092 -0.000281 4 C -2.036248 2.011883 -1.305637 0.000190 0.000603 0.000368 5 C 0.852954 1.907260 -1.488313 0.000376 0.000081 0.000233 6 C 2.130448 -0.204259 0.042314 -0.000059 0.000156 -0.000388 7 H 1.651765 0.022509 2.035380 -0.000052 -0.000150 0.000038 8 C 1.073254 -2.771707 -0.771445 0.000871 0.000370 -0.000354 9 O -1.016437 -3.480166 -0.190778 -0.000533 -0.000338 0.000157 10 O 2.583818 -4.136337 -2.213510 -0.000325 -0.000161 -0.000214 11 N 4.860319 -0.160568 -0.401533 -0.000227 -0.000142 0.000338 12 H -2.789086 -1.240862 1.767335 -0.000226 0.000100 0.000226 13 H -2.699490 3.644920 -2.358888 -0.000071 -0.000223 -0.000237 14 H -2.877135 0.318131 -2.114066 0.000033 -0.000150 0.000095 15 H 1.620844 3.697680 -0.811868 0.000021 -0.000067 -0.000025 16 H 1.398778 1.701802 -3.468575 -0.000141 -0.000012 -0.000031 17 H 4.175586 -3.198366 -2.305712 0.000043 -0.000069 0.000143 18 H 5.845682 -0.526180 1.195104 -0.000022 0.000246 0.000125 19 H 5.431255 1.541973 -1.056875 -0.000053 0.000049 -0.000220 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.35 | ---------------------------------------- | WALL | 0.01 | 11.37 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 9 -551.61732633 -1.0D-05 0.00063 0.00012 0.00690 0.02150 607.3 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33806 0.00024 2 Stretch 1 12 0.97574 -0.00025 3 Stretch 2 3 1.19760 -0.00021 4 Stretch 2 4 1.51982 -0.00004 5 Stretch 4 5 1.53295 -0.00008 6 Stretch 4 13 1.08656 -0.00003 7 Stretch 4 14 1.08829 0.00007 8 Stretch 5 6 1.53674 -0.00032 9 Stretch 5 15 1.09129 -0.00006 10 Stretch 5 16 1.09241 -0.00001 11 Stretch 6 7 1.09130 0.00003 12 Stretch 6 8 1.53111 0.00023 13 Stretch 6 11 1.46374 -0.00034 14 Stretch 8 9 1.20739 0.00063 15 Stretch 8 10 1.32014 -0.00000 16 Stretch 10 17 0.97891 -0.00000 17 Stretch 11 18 1.01153 0.00005 18 Stretch 11 19 1.01156 0.00010 19 Bend 1 2 3 121.32944 0.00007 20 Bend 1 2 4 116.20211 0.00012 21 Bend 2 1 12 110.92618 0.00016 22 Bend 2 4 5 110.81391 0.00003 23 Bend 2 4 13 107.14485 0.00003 24 Bend 2 4 14 110.76406 -0.00001 25 Bend 3 2 4 122.42693 -0.00019 26 Bend 4 5 6 115.57967 -0.00017 27 Bend 4 5 15 108.62255 0.00002 28 Bend 4 5 16 109.13471 0.00005 29 Bend 5 4 13 108.57440 0.00002 30 Bend 5 4 14 110.68717 -0.00005 31 Bend 5 6 7 109.10664 0.00002 32 Bend 5 6 8 109.64695 -0.00004 33 Bend 5 6 11 109.76057 -0.00004 34 Bend 6 5 15 107.13203 0.00010 35 Bend 6 5 16 108.47691 0.00002 36 Bend 6 8 9 122.58800 -0.00005 37 Bend 6 8 10 115.25979 0.00026 38 Bend 6 11 18 111.82015 -0.00005 39 Bend 6 11 19 111.33656 -0.00004 40 Bend 7 6 8 106.53349 0.00000 41 Bend 7 6 11 112.48374 -0.00004 42 Bend 8 6 11 109.23780 0.00010 43 Bend 8 10 17 105.81166 -0.00002 44 Bend 9 8 10 122.12910 -0.00021 45 Bend 13 4 14 108.74164 -0.00002 46 Bend 15 5 16 107.61427 -0.00002 47 Bend 18 11 19 107.62275 0.00002 48 Torsion 1 2 4 5 -88.87427 0.00003 49 Torsion 1 2 4 13 152.83829 -0.00003 50 Torsion 1 2 4 14 34.37697 -0.00002 51 Torsion 2 4 5 6 58.87244 0.00006 52 Torsion 2 4 5 15 -61.52086 0.00002 53 Torsion 2 4 5 16 -178.58049 0.00001 54 Torsion 3 2 1 12 -174.91446 -0.00006 55 Torsion 3 2 4 5 88.80908 0.00003 56 Torsion 3 2 4 13 -29.47836 -0.00003 57 Torsion 3 2 4 14 -147.93968 -0.00002 58 Torsion 4 2 1 12 2.79634 -0.00007 59 Torsion 4 5 6 7 -59.09541 0.00003 60 Torsion 4 5 6 8 57.22912 0.00002 61 Torsion 4 5 6 11 177.22923 0.00009 62 Torsion 5 6 8 9 -73.59714 -0.00001 63 Torsion 5 6 8 10 104.68726 -0.00002 64 Torsion 5 6 11 18 141.15038 -0.00010 65 Torsion 5 6 11 19 20.71905 -0.00006 66 Torsion 6 5 4 13 176.28810 0.00012 67 Torsion 6 5 4 14 -64.42314 0.00008 68 Torsion 6 8 10 17 5.19580 0.00008 69 Torsion 7 6 5 15 62.10453 0.00002 70 Torsion 7 6 5 16 178.00887 0.00006 71 Torsion 7 6 8 9 44.34173 -0.00000 72 Torsion 7 6 8 10 -137.37386 -0.00002 73 Torsion 7 6 11 18 19.47501 -0.00006 74 Torsion 7 6 11 19 -100.95632 -0.00003 75 Torsion 8 6 5 15 178.42907 0.00001 76 Torsion 8 6 5 16 -65.66659 0.00005 77 Torsion 8 6 11 18 -98.60061 -0.00011 78 Torsion 8 6 11 19 140.96805 -0.00007 79 Torsion 9 8 6 11 166.08417 0.00000 80 Torsion 9 8 10 17 -176.51110 0.00007 81 Torsion 10 8 6 11 -15.63142 -0.00001 82 Torsion 11 6 5 15 -61.57082 0.00008 83 Torsion 11 6 5 16 54.33352 0.00013 84 Torsion 13 4 5 15 55.89481 0.00009 85 Torsion 13 4 5 16 -61.16482 0.00007 86 Torsion 14 4 5 15 175.18356 0.00004 87 Torsion 14 4 5 16 58.12393 0.00003 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.10261E-06 Largest S eigenvalue : 6.10261E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.10D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 600.2 Time prior to 1st pass: 600.2 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6173239929 -1.12D+03 4.42D-05 6.47D-05 606.1 d= 0,ls=0.0,diis 2 -551.6173336864 -9.69D-06 8.79D-06 4.90D-06 612.0 d= 0,ls=0.0,diis 3 -551.6173337655 -7.92D-08 4.24D-06 7.53D-06 617.9 Total DFT energy = -551.617333765520 One electron energy = -1889.036728715240 Coulomb energy = 836.131648125766 Exchange-Corr. energy = -71.665849435440 Nuclear repulsion energy = 572.953596259394 Numeric. integr. density = 78.000050936196 Total iterative time = 17.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056999D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566409 4 C s 89 0.453239 4 C s Vector 11 Occ=2.000000D+00 E=-1.263674D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397380 10 O s 219 0.250715 9 O s 252 0.245532 10 O s 190 0.228534 8 C s Vector 12 Occ=2.000000D+00 E=-1.226564D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.389620 1 O s 64 0.264194 3 O s 10 0.234480 1 O s 35 0.233351 2 C s 68 0.155463 3 O s Vector 13 Occ=2.000000D+00 E=-1.174645D+00 MO Center= 2.7D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403848 9 O s 248 -0.307515 10 O s 223 0.298217 9 O s 252 -0.200712 10 O s Vector 14 Occ=2.000000D+00 E=-1.138990D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394315 3 O s 6 -0.330999 1 O s 68 0.270666 3 O s 10 -0.214800 1 O s Vector 15 Occ=2.000000D+00 E=-1.053010D+00 MO Center= 2.1D+00, -1.4D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419332 11 N s 281 0.226958 11 N s 151 0.223065 6 C s Vector 16 Occ=2.000000D+00 E=-9.239242D-01 MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304796 5 C s 93 0.265869 4 C s 277 -0.174297 11 N s Vector 17 Occ=2.000000D+00 E=-8.336859D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.289045 6 C s 93 -0.262475 4 C s 190 0.161871 8 C s 277 -0.162492 11 N s Vector 18 Occ=2.000000D+00 E=-7.589489D-01 MO Center= 2.2D-01, 3.6D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.299099 5 C s 190 -0.201177 8 C s 93 -0.168595 4 C s 35 -0.163734 2 C s Vector 19 Occ=2.000000D+00 E=-7.214105D-01 MO Center= 9.2D-01, -1.5D+00, -7.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.261004 10 O px 190 -0.194601 8 C s 245 0.175618 10 O px 253 0.165973 10 O px 155 0.152262 6 C s Vector 20 Occ=2.000000D+00 E=-6.955030D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284569 1 O py 35 0.250500 2 C s 4 0.191445 1 O py 12 0.175584 1 O py Vector 21 Occ=2.000000D+00 E=-6.438434D-01 MO Center= 6.9D-01, -2.5D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.154820 8 C s Vector 22 Occ=2.000000D+00 E=-6.236005D-01 MO Center= 1.4D+00, 8.5D-02, -4.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.170491 11 N pz 362 0.160558 18 H s Vector 23 Occ=2.000000D+00 E=-6.026767D-01 MO Center= 8.4D-01, -3.5D-01, -2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.183382 11 N px 152 0.168771 6 C px Vector 24 Occ=2.000000D+00 E=-5.912238D-01 MO Center= -2.9D-01, 3.2D-01, -2.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.168491 2 C s Vector 25 Occ=2.000000D+00 E=-5.769544D-01 MO Center= 1.6D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.202532 9 O px 101 0.153108 4 C s 224 0.151865 9 O px Vector 26 Occ=2.000000D+00 E=-5.534209D-01 MO Center= 4.1D-01, -6.8D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176637 10 O pz 191 0.169176 8 C px Vector 27 Occ=2.000000D+00 E=-5.421826D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.253747 4 C s 9 -0.187840 1 O pz 43 -0.158416 2 C s 159 -0.155562 6 C s 66 0.154286 3 O py Vector 28 Occ=2.000000D+00 E=-5.324681D-01 MO Center= -5.6D-01, 7.3D-01, 4.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.214854 4 C s 159 -0.163499 6 C s 36 -0.160933 2 C px Vector 29 Occ=2.000000D+00 E=-5.216969D-01 MO Center= -2.7D-01, 5.4D-01, 4.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171369 10 O py Vector 30 Occ=2.000000D+00 E=-4.937939D-01 MO Center= -2.3D-02, -2.2D-01, -3.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.165034 5 C s Vector 31 Occ=2.000000D+00 E=-4.785514D-01 MO Center= -1.8D-01, 9.2D-03, -1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.248960 6 C s 130 0.245511 5 C s 198 -0.221808 8 C s 250 0.173667 10 O py Vector 32 Occ=2.000000D+00 E=-4.637879D-01 MO Center= 1.2D-02, 4.6D-01, -3.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.169253 8 C s Vector 33 Occ=2.000000D+00 E=-4.489560D-01 MO Center= -1.3D-01, 5.1D-01, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.215253 5 C px 94 0.203741 4 C px 127 -0.178614 5 C px Vector 34 Occ=2.000000D+00 E=-4.301760D-01 MO Center= -7.4D-01, 6.9D-01, 4.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203292 1 O pz 13 0.163953 1 O pz Vector 35 Occ=2.000000D+00 E=-4.174023D-01 MO Center= 3.2D-01, -1.7D+00, -5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.347537 4 C s 159 -0.314303 6 C s 222 -0.253940 9 O pz 226 -0.228860 9 O pz 251 0.228501 10 O pz 255 0.214100 10 O pz 130 -0.200508 5 C s 218 -0.169962 9 O pz 247 0.152654 10 O pz Vector 36 Occ=2.000000D+00 E=-4.010793D-01 MO Center= 1.2D+00, -6.3D-01, -2.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.197194 9 O py 280 0.191811 11 N pz 225 0.190106 9 O py 284 0.186624 11 N pz 283 0.174794 11 N py 279 0.165295 11 N py 281 -0.151776 11 N s Vector 37 Occ=2.000000D+00 E=-3.883834D-01 MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286961 3 O px 7 0.263580 1 O px 11 0.258482 1 O px 69 -0.251540 3 O px 61 -0.191809 3 O px 3 0.177302 1 O px Vector 38 Occ=2.000000D+00 E=-3.615399D-01 MO Center= 8.9D-01, -6.9D-01, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222598 9 O py 225 0.220299 9 O py 281 0.178417 11 N s 155 0.171607 6 C s 283 -0.171436 11 N py 279 -0.170401 11 N py 280 -0.153745 11 N pz 284 -0.153482 11 N pz 217 0.152100 9 O py Vector 39 Occ=2.000000D+00 E=-3.476016D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.451652 4 C s 67 -0.342868 3 O pz 71 -0.315923 3 O pz 159 -0.279291 6 C s 63 -0.233054 3 O pz 43 -0.196741 2 C s Vector 40 Occ=0.000000D+00 E=-2.285940D-02 MO Center= 3.3D+00, 4.8D-01, -2.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.830456 2 C s 159 1.713477 6 C s 160 1.392707 6 C px 364 -1.181012 18 H s 130 1.167887 5 C s 374 -1.045394 19 H s 198 0.857173 8 C s 344 -0.792595 16 H s 334 -0.720490 15 H s 101 -0.641802 4 C s Vector 41 Occ=0.000000D+00 E=-3.444463D-03 MO Center= 9.3D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.449531 4 C s 344 -2.307600 16 H s 198 2.037706 8 C s 314 -1.627543 13 H s 159 -1.367490 6 C s 364 1.229234 18 H s 178 1.164985 7 H s 133 -0.857772 5 C pz 161 0.793996 6 C py 131 0.610385 5 C px Vector 42 Occ=0.000000D+00 E= 6.054013D-03 MO Center= 1.5D+00, 1.3D-01, -5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.294525 8 C s 334 2.372376 15 H s 130 -1.775253 5 C s 161 1.777059 6 C py 43 -1.627818 2 C s 354 -1.502840 17 H s 159 -1.427896 6 C s 178 1.429966 7 H s 131 -1.359405 5 C px 133 -1.331370 5 C pz Vector 43 Occ=0.000000D+00 E= 7.690055D-03 MO Center= 6.9D-01, 1.3D-01, -2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.694877 8 C s 178 -2.703433 7 H s 374 1.972700 19 H s 130 -1.596403 5 C s 43 1.548064 2 C s 162 1.546155 6 C pz 200 1.319574 8 C py 324 -1.268353 14 H s 159 -1.205506 6 C s 161 1.062681 6 C py Vector 44 Occ=0.000000D+00 E= 1.947500D-02 MO Center= 6.6D-01, -8.2D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.994171 4 C s 354 2.053874 17 H s 314 -1.920823 13 H s 198 -1.278721 8 C s 199 -1.045427 8 C px 159 -0.988603 6 C s 103 0.831815 4 C py 324 -0.800864 14 H s 43 0.740716 2 C s 132 -0.693956 5 C py Vector 45 Occ=0.000000D+00 E= 3.255650D-02 MO Center= -4.8D-01, 2.3D-04, -7.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -9.033924 6 C s 101 8.364222 4 C s 130 -6.094035 5 C s 198 5.583863 8 C s 324 -3.782420 14 H s 344 3.722798 16 H s 103 -2.608061 4 C py 131 2.517417 5 C px 102 2.347197 4 C px 374 -2.350284 19 H s Vector 46 Occ=0.000000D+00 E= 3.345170D-02 MO Center= 1.1D+00, 2.9D-01, -1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.756564 4 C s 178 3.665245 7 H s 314 -3.308623 13 H s 160 3.064700 6 C px 159 -2.851276 6 C s 43 -2.578374 2 C s 364 -2.429408 18 H s 344 2.254327 16 H s 133 1.654493 5 C pz 103 1.408240 4 C py Vector 47 Occ=0.000000D+00 E= 3.595614D-02 MO Center= 8.4D-01, 4.4D-01, -9.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.175804 4 C s 198 -5.513817 8 C s 43 -3.827921 2 C s 314 3.505617 13 H s 334 3.135785 15 H s 324 -2.904034 14 H s 103 -2.652410 4 C py 344 -2.340441 16 H s 130 2.323622 5 C s 354 2.317962 17 H s Vector 48 Occ=0.000000D+00 E= 4.658310D-02 MO Center= 3.0D-02, 1.0D-01, 7.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.372367 2 C s 198 5.755688 8 C s 130 -5.321854 5 C s 334 5.097854 15 H s 324 4.627710 14 H s 101 -4.322364 4 C s 103 3.435561 4 C py 344 -3.124610 16 H s 314 -2.902896 13 H s 304 -2.841820 12 H s Vector 49 Occ=0.000000D+00 E= 4.972146D-02 MO Center= -7.7D-01, 5.1D-01, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.511774 4 C s 178 -3.951789 7 H s 131 3.238384 5 C px 162 2.909002 6 C pz 344 -2.913620 16 H s 132 -2.723218 5 C py 334 2.243879 15 H s 102 1.921791 4 C px 198 -1.792870 8 C s 304 1.714250 12 H s Vector 50 Occ=0.000000D+00 E= 5.509643D-02 MO Center= -2.0D-01, 4.7D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.366127 2 C s 198 -4.276030 8 C s 285 3.543313 11 N s 160 -3.044331 6 C px 334 3.025923 15 H s 178 -2.699554 7 H s 131 2.565154 5 C px 200 -2.568127 8 C py 161 -2.458533 6 C py 132 -2.251190 5 C py Vector 51 Occ=0.000000D+00 E= 6.703148D-02 MO Center= 9.0D-02, 3.1D-01, 2.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.956095 2 C s 198 -5.595399 8 C s 178 4.400319 7 H s 101 -4.110879 4 C s 159 3.681355 6 C s 314 3.259520 13 H s 130 3.222663 5 C s 364 -3.135346 18 H s 161 -3.101471 6 C py 334 -2.833379 15 H s Vector 52 Occ=0.000000D+00 E= 7.899600D-02 MO Center= 6.6D-01, -1.8D-01, -4.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.631103 11 N s 101 -4.823033 4 C s 131 -3.777270 5 C px 160 -3.582832 6 C px 178 3.240168 7 H s 324 -2.854131 14 H s 198 -2.538975 8 C s 374 2.268191 19 H s 130 -2.102687 5 C s 200 -2.001985 8 C py Vector 53 Occ=0.000000D+00 E= 8.285329D-02 MO Center= -1.1D+00, 3.0D-01, 3.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.184387 4 C s 43 -10.807408 2 C s 130 4.149205 5 C s 46 3.395335 2 C pz 104 3.330615 4 C pz 162 3.291737 6 C pz 200 -3.252648 8 C py 45 3.129881 2 C py 160 -2.918763 6 C px 198 -2.703634 8 C s Vector 54 Occ=0.000000D+00 E= 9.063615D-02 MO Center= 2.0D-02, -1.6D-01, -6.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.447913 4 C s 159 -8.098972 6 C s 160 -7.391123 6 C px 43 -7.340554 2 C s 285 6.012459 11 N s 324 3.739988 14 H s 178 3.669203 7 H s 130 -3.206296 5 C s 314 -2.824522 13 H s 46 2.740355 2 C pz Vector 55 Occ=0.000000D+00 E= 9.495700D-02 MO Center= 1.6D-01, -2.6D-01, -5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.747980 8 C s 43 9.719269 2 C s 130 -7.800612 5 C s 161 7.668735 6 C py 101 -7.461086 4 C s 104 -5.463797 4 C pz 200 3.673394 8 C py 285 -3.058009 11 N s 324 -3.003045 14 H s 199 2.977796 8 C px Vector 56 Occ=0.000000D+00 E= 9.911329D-02 MO Center= -3.8D-02, 2.7D-01, 9.5D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.164232 4 C s 159 -6.169419 6 C s 43 4.293208 2 C s 130 -3.796556 5 C s 161 -3.805789 6 C py 102 3.139143 4 C px 131 2.974065 5 C px 200 2.755860 8 C py 72 -2.683826 3 O s 160 1.829419 6 C px Vector 57 Occ=0.000000D+00 E= 1.040760D-01 MO Center= -5.3D-01, 2.1D-01, 1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.560746 4 C s 159 -8.949009 6 C s 131 8.092378 5 C px 162 5.236241 6 C pz 102 4.493307 4 C px 43 -3.762368 2 C s 201 -3.523241 8 C pz 161 -3.490938 6 C py 46 3.193790 2 C pz 178 -2.480469 7 H s Vector 58 Occ=0.000000D+00 E= 1.094436D-01 MO Center= 5.8D-01, 2.0D-01, -9.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.887281 6 C s 130 15.558220 5 C s 198 -13.806052 8 C s 101 -12.072538 4 C s 160 8.120770 6 C px 285 -7.202898 11 N s 162 -5.423995 6 C pz 199 -5.134047 8 C px 102 -4.796197 4 C px 131 -4.232318 5 C px Vector 59 Occ=0.000000D+00 E= 1.183684D-01 MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.065873 8 C s 43 11.101776 2 C s 161 4.521193 6 C py 314 -4.234303 13 H s 101 -4.053082 4 C s 132 3.880644 5 C py 344 -3.718849 16 H s 133 -3.680118 5 C pz 334 -3.615482 15 H s 200 3.224755 8 C py Vector 60 Occ=0.000000D+00 E= 1.228369D-01 MO Center= 8.6D-01, 3.3D-01, 4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.663934 4 C s 159 -15.483752 6 C s 131 8.669421 5 C px 130 -7.369414 5 C s 178 7.377400 7 H s 43 -4.189672 2 C s 162 -3.582206 6 C pz 102 3.372636 4 C px 304 2.569128 12 H s 160 -2.358190 6 C px Vector 61 Occ=0.000000D+00 E= 1.306547D-01 MO Center= 5.3D-01, 2.3D-02, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.745386 8 C s 43 17.624250 2 C s 104 -8.725708 4 C pz 161 -8.334535 6 C py 159 7.918571 6 C s 131 6.894181 5 C px 101 -6.825928 4 C s 130 5.737387 5 C s 178 -5.418895 7 H s 133 5.062718 5 C pz Vector 62 Occ=0.000000D+00 E= 1.354965D-01 MO Center= -6.0D-01, 9.3D-01, 4.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.176567 8 C s 130 -8.633276 5 C s 178 7.174998 7 H s 159 -6.152751 6 C s 132 5.879511 5 C py 161 5.821397 6 C py 101 -5.315704 4 C s 334 -5.008780 15 H s 102 4.242595 4 C px 200 4.032083 8 C py Vector 63 Occ=0.000000D+00 E= 1.399952D-01 MO Center= 6.6D-02, 6.8D-01, -3.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -26.010751 8 C s 159 25.004859 6 C s 130 19.870874 5 C s 101 -18.321651 4 C s 161 -11.142303 6 C py 162 -9.563895 6 C pz 131 -8.520224 5 C px 285 -7.339603 11 N s 133 7.151116 5 C pz 102 -6.763237 4 C px Vector 64 Occ=0.000000D+00 E= 1.438314D-01 MO Center= 3.5D-02, 9.7D-02, -1.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.168588 8 C s 101 21.445950 4 C s 159 -17.394202 6 C s 43 -16.424295 2 C s 130 -11.349071 5 C s 161 7.806357 6 C py 46 6.657804 2 C pz 200 6.622520 8 C py 104 5.287373 4 C pz 344 5.220217 16 H s Vector 65 Occ=0.000000D+00 E= 1.477145D-01 MO Center= -3.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.093320 14 H s 101 -7.553933 4 C s 103 7.516617 4 C py 130 -6.608896 5 C s 43 4.359376 2 C s 199 4.233164 8 C px 198 4.195173 8 C s 344 4.127910 16 H s 314 -4.052066 13 H s 334 -3.575157 15 H s Vector 66 Occ=0.000000D+00 E= 1.511344D-01 MO Center= 9.6D-01, 9.1D-01, -2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.742863 4 C s 162 7.673373 6 C pz 178 -7.671945 7 H s 43 -7.104977 2 C s 103 6.818009 4 C py 132 -6.769415 5 C py 324 5.817285 14 H s 160 5.464212 6 C px 133 -5.245818 5 C pz 285 -5.165523 11 N s Vector 67 Occ=0.000000D+00 E= 1.615416D-01 MO Center= 6.8D-02, 1.4D-01, -9.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.192693 4 C s 198 8.276494 8 C s 344 7.271081 16 H s 324 -6.742285 14 H s 132 6.420472 5 C py 159 -5.902774 6 C s 160 5.734684 6 C px 133 5.008056 5 C pz 334 -4.856362 15 H s 103 -3.650420 4 C py Vector 68 Occ=0.000000D+00 E= 1.642905D-01 MO Center= -3.0D-02, 4.0D-01, 5.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.732193 2 C s 198 -15.385313 8 C s 102 11.650440 4 C px 161 -8.474285 6 C py 160 8.016333 6 C px 46 -6.740232 2 C pz 159 -6.670101 6 C s 131 6.483081 5 C px 314 5.324758 13 H s 133 5.251024 5 C pz Vector 69 Occ=0.000000D+00 E= 1.684846D-01 MO Center= 1.2D+00, -4.2D-01, -3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.073379 4 C s 159 -20.833833 6 C s 43 -11.664964 2 C s 131 9.211710 5 C px 102 7.604403 4 C px 161 -6.673846 6 C py 198 -6.040233 8 C s 133 4.737840 5 C pz 132 -4.070149 5 C py 104 3.956711 4 C pz Vector 70 Occ=0.000000D+00 E= 1.731621D-01 MO Center= 6.8D-02, 9.0D-01, 5.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.345013 2 C s 130 -23.509226 5 C s 159 -18.971995 6 C s 198 14.017369 8 C s 131 8.366686 5 C px 102 8.170145 4 C px 334 6.908985 15 H s 132 -6.233672 5 C py 103 5.753719 4 C py 46 -5.667015 2 C pz Vector 71 Occ=0.000000D+00 E= 1.803587D-01 MO Center= 9.0D-01, 1.2D-01, -8.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.230749 4 C s 43 -20.933265 2 C s 159 -9.537625 6 C s 132 -8.901408 5 C py 104 8.647088 4 C pz 103 6.863020 4 C py 162 5.071961 6 C pz 46 4.995671 2 C pz 334 5.018566 15 H s 133 -4.355603 5 C pz Vector 72 Occ=0.000000D+00 E= 1.986779D-01 MO Center= 1.9D+00, 6.6D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.041576 4 C s 159 -24.484700 6 C s 131 14.651295 5 C px 130 -10.692225 5 C s 102 9.910780 4 C px 178 5.564358 7 H s 132 -4.437334 5 C py 198 4.220906 8 C s 43 -3.517846 2 C s 133 3.519089 5 C pz Vector 73 Occ=0.000000D+00 E= 2.032324D-01 MO Center= 1.1D+00, 5.1D-01, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 44.062578 4 C s 159 -32.907900 6 C s 130 -18.705988 5 C s 198 18.370129 8 C s 131 16.046154 5 C px 162 11.850200 6 C pz 43 -9.559734 2 C s 102 9.418751 4 C px 285 6.956720 11 N s 178 -6.156858 7 H s Vector 74 Occ=0.000000D+00 E= 2.127244D-01 MO Center= 1.1D+00, 1.7D-02, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.885451 4 C s 43 -28.202077 2 C s 198 -27.108825 8 C s 130 12.964087 5 C s 161 -10.840314 6 C py 132 -9.914220 5 C py 162 9.448108 6 C pz 104 8.742309 4 C pz 285 8.659805 11 N s 131 7.190315 5 C px Vector 75 Occ=0.000000D+00 E= 2.186822D-01 MO Center= 1.0D+00, -2.6D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 21.151534 8 C s 101 13.663366 4 C s 285 -9.318201 11 N s 160 7.749549 6 C px 162 7.325129 6 C pz 178 -7.326467 7 H s 155 6.152855 6 C s 200 5.429904 8 C py 43 -5.275171 2 C s 159 -5.188476 6 C s Vector 76 Occ=0.000000D+00 E= 2.269572D-01 MO Center= 4.0D-01, 4.5D-02, 5.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.015693 2 C s 198 -7.794181 8 C s 161 -7.103202 6 C py 162 -4.959155 6 C pz 159 -4.734419 6 C s 285 4.182572 11 N s 304 -4.169146 12 H s 199 -4.132483 8 C px 14 -4.105705 1 O s 324 3.846093 14 H s Vector 77 Occ=0.000000D+00 E= 2.342862D-01 MO Center= -3.1D-01, -6.2D-01, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.053239 8 C s 130 -10.946965 5 C s 159 -9.251667 6 C s 161 7.079889 6 C py 43 6.068220 2 C s 133 -4.808382 5 C pz 194 -3.602940 8 C s 160 3.269425 6 C px 200 3.120497 8 C py 126 2.569857 5 C s Vector 78 Occ=0.000000D+00 E= 2.421749D-01 MO Center= -1.4D-01, 5.5D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.309467 4 C s 43 -12.596556 2 C s 198 -10.121381 8 C s 104 8.019416 4 C pz 130 7.589812 5 C s 132 -6.927756 5 C py 133 -6.288817 5 C pz 334 4.581480 15 H s 343 -3.817954 16 H s 344 -3.821912 16 H s Vector 79 Occ=0.000000D+00 E= 2.456445D-01 MO Center= -3.9D-01, -7.4D-01, 4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -11.129437 4 C s 43 10.460620 2 C s 159 5.573546 6 C s 39 5.166499 2 C s 194 -4.586131 8 C s 14 -4.362843 1 O s 285 4.231511 11 N s 198 -3.641407 8 C s 131 -3.126105 5 C px 227 2.940022 9 O s Vector 80 Occ=0.000000D+00 E= 2.544303D-01 MO Center= -4.2D-01, 3.5D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.721868 2 C s 198 -14.216885 8 C s 161 -8.820141 6 C py 101 -7.757809 4 C s 285 5.548858 11 N s 104 -5.087836 4 C pz 133 4.663840 5 C pz 103 -4.359998 4 C py 46 -4.276866 2 C pz 131 4.111573 5 C px Vector 81 Occ=0.000000D+00 E= 2.626193D-01 MO Center= -8.7D-03, 9.2D-01, 8.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 38.854441 2 C s 101 -18.886706 4 C s 104 -9.742255 4 C pz 131 8.117300 5 C px 46 -7.194047 2 C pz 344 -6.544856 16 H s 44 5.889883 2 C px 14 -5.477031 1 O s 133 -5.251616 5 C pz 178 -5.041100 7 H s Vector 82 Occ=0.000000D+00 E= 2.657369D-01 MO Center= 3.4D-01, 5.0D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.570193 6 C s 130 17.523850 5 C s 198 -11.447890 8 C s 43 -8.930670 2 C s 285 -8.734901 11 N s 101 -8.142024 4 C s 103 7.237125 4 C py 102 -6.830909 4 C px 131 -5.435816 5 C px 126 -5.275270 5 C s Vector 83 Occ=0.000000D+00 E= 2.723407D-01 MO Center= 9.0D-01, -7.5D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.357014 6 C s 285 -9.802201 11 N s 101 -9.405683 4 C s 178 -6.228554 7 H s 130 5.942843 5 C s 160 5.265914 6 C px 131 -5.052422 5 C px 132 -4.058826 5 C py 133 -3.974605 5 C pz 198 3.689545 8 C s Vector 84 Occ=0.000000D+00 E= 2.834580D-01 MO Center= 2.6D-01, -6.8D-01, 9.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.391508 4 C s 159 -24.156486 6 C s 43 -19.130135 2 C s 198 14.947878 8 C s 130 -11.256165 5 C s 162 8.664767 6 C pz 104 8.528530 4 C pz 161 8.159158 6 C py 131 6.632422 5 C px 285 6.486209 11 N s Vector 85 Occ=0.000000D+00 E= 2.917174D-01 MO Center= 3.1D-01, -2.6D-01, -7.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.159947 8 C s 159 -23.894704 6 C s 130 -19.874765 5 C s 101 19.341139 4 C s 285 13.534932 11 N s 162 12.095858 6 C pz 160 -10.002242 6 C px 43 -8.076368 2 C s 161 7.938317 6 C py 178 -7.600577 7 H s Vector 86 Occ=0.000000D+00 E= 2.948708D-01 MO Center= -3.2D-01, 4.5D-02, 4.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.656203 4 C s 159 -33.081296 6 C s 198 22.632956 8 C s 130 -19.213081 5 C s 43 -10.952723 2 C s 131 6.610093 5 C px 285 6.409026 11 N s 200 6.333456 8 C py 102 5.542788 4 C px 161 4.585903 6 C py Vector 87 Occ=0.000000D+00 E= 3.008920D-01 MO Center= -1.6D-01, -4.5D-01, -1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.099727 4 C s 43 -13.085599 2 C s 160 -8.686539 6 C px 285 8.197249 11 N s 103 7.074176 4 C py 159 -7.015693 6 C s 324 5.790585 14 H s 162 5.647807 6 C pz 132 -5.535322 5 C py 131 5.399632 5 C px Vector 88 Occ=0.000000D+00 E= 3.070380D-01 MO Center= 5.0D-01, -1.1D+00, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.033620 11 N s 131 -4.150182 5 C px 101 -4.027338 4 C s 200 -3.962703 8 C py 353 -3.728033 17 H s 43 3.657730 2 C s 198 -3.364117 8 C s 363 -3.351025 18 H s 103 -2.984685 4 C py 159 2.306537 6 C s Vector 89 Occ=0.000000D+00 E= 3.111800D-01 MO Center= -3.2D-01, -5.9D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.106431 4 C s 159 -12.857036 6 C s 198 11.636554 8 C s 43 -7.291232 2 C s 160 6.528902 6 C px 161 6.173993 6 C py 103 -6.006719 4 C py 130 -5.740593 5 C s 285 -5.749719 11 N s 303 5.326443 12 H s Vector 90 Occ=0.000000D+00 E= 3.159527D-01 MO Center= -1.0D+00, -1.7D-01, 5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.671411 4 C s 43 -9.145729 2 C s 159 -8.728386 6 C s 160 7.678363 6 C px 198 4.484393 8 C s 130 -4.414457 5 C s 14 3.935017 1 O s 324 -3.829015 14 H s 39 -3.760203 2 C s 304 3.663601 12 H s Vector 91 Occ=0.000000D+00 E= 3.225329D-01 MO Center= -2.5D-01, -3.3D-01, -9.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.996455 4 C s 162 8.156253 6 C pz 198 -8.123639 8 C s 43 -6.636630 2 C s 159 -6.406539 6 C s 161 -4.483471 6 C py 324 -4.430555 14 H s 178 -4.040055 7 H s 256 4.058066 10 O s 103 -4.009611 4 C py Vector 92 Occ=0.000000D+00 E= 3.287259D-01 MO Center= -2.8D-01, 1.9D-01, 5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.085288 4 C s 43 -20.553756 2 C s 159 -12.273509 6 C s 162 10.672332 6 C pz 160 -9.182238 6 C px 198 7.319446 8 C s 303 6.984437 12 H s 131 5.496215 5 C px 14 -4.612897 1 O s 256 4.610002 10 O s Vector 93 Occ=0.000000D+00 E= 3.313085D-01 MO Center= -1.3D-01, 1.1D+00, 2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.989610 4 C s 43 -16.664982 2 C s 159 -8.312655 6 C s 104 4.898332 4 C pz 103 -4.739573 4 C py 130 4.575568 5 C s 178 4.497342 7 H s 46 4.413814 2 C pz 256 -4.247556 10 O s 39 -3.926564 2 C s Vector 94 Occ=0.000000D+00 E= 3.410585D-01 MO Center= -8.6D-01, -5.3D-01, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.287535 8 C s 43 -8.448425 2 C s 103 7.968064 4 C py 161 7.858724 6 C py 102 -7.086265 4 C px 314 -6.365686 13 H s 101 -6.309252 4 C s 160 -5.010700 6 C px 131 -4.420680 5 C px 201 4.181493 8 C pz Vector 95 Occ=0.000000D+00 E= 3.426645D-01 MO Center= -7.9D-01, -2.5D-01, 4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.489160 4 C s 198 18.274111 8 C s 159 -17.809631 6 C s 130 -10.805397 5 C s 160 7.147867 6 C px 285 -6.099914 11 N s 161 6.049214 6 C py 102 3.967544 4 C px 256 -3.836969 10 O s 103 3.606448 4 C py Vector 96 Occ=0.000000D+00 E= 3.567250D-01 MO Center= -8.8D-01, 9.6D-01, 3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.075577 11 N s 101 6.191116 4 C s 43 6.120510 2 C s 178 6.044412 7 H s 162 -5.569710 6 C pz 46 -5.235274 2 C pz 160 -5.084810 6 C px 131 4.891447 5 C px 102 4.752934 4 C px 227 -4.339943 9 O s Vector 97 Occ=0.000000D+00 E= 3.654462D-01 MO Center= -8.4D-01, 5.4D-01, 9.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.057857 2 C s 285 13.604513 11 N s 101 -11.878839 4 C s 160 -5.827080 6 C px 130 -5.773155 5 C s 104 -5.125903 4 C pz 103 4.393651 4 C py 303 4.192247 12 H s 72 -3.681695 3 O s 353 -3.550531 17 H s Vector 98 Occ=0.000000D+00 E= 3.779241D-01 MO Center= -1.4D-01, 7.1D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.979415 5 C s 198 -26.937077 8 C s 159 23.264764 6 C s 43 -19.795413 2 C s 101 18.332835 4 C s 161 -9.531911 6 C py 285 -7.374959 11 N s 178 -7.006984 7 H s 46 6.919105 2 C pz 177 -6.593997 7 H s Vector 99 Occ=0.000000D+00 E= 3.838051D-01 MO Center= -2.9D-01, 1.2D+00, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.892904 2 C s 130 -10.932751 5 C s 159 -10.552798 6 C s 72 -7.098513 3 O s 285 -5.784596 11 N s 102 5.493832 4 C px 131 5.209590 5 C px 198 4.716345 8 C s 324 4.374375 14 H s 46 -4.346563 2 C pz Vector 100 Occ=0.000000D+00 E= 3.938528D-01 MO Center= 6.3D-01, -5.9D-01, -7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.435287 4 C s 159 -24.961046 6 C s 256 14.585088 10 O s 198 -14.281256 8 C s 131 12.718949 5 C px 102 10.668351 4 C px 285 10.555313 11 N s 162 8.773100 6 C pz 130 -8.140301 5 C s 132 -7.909105 5 C py Vector 101 Occ=0.000000D+00 E= 4.032432D-01 MO Center= -5.1D-01, -6.4D-01, -9.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.316860 4 C s 159 -18.269819 6 C s 130 -11.496194 5 C s 285 10.963863 11 N s 162 9.233601 6 C pz 256 8.527382 10 O s 131 7.192271 5 C px 43 -7.154718 2 C s 132 -7.019390 5 C py 353 -5.765397 17 H s Vector 102 Occ=0.000000D+00 E= 4.132270D-01 MO Center= -6.6D-02, -2.5D-01, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.375755 4 C s 159 -20.150417 6 C s 198 -14.993778 8 C s 285 13.990642 11 N s 131 11.304831 5 C px 43 10.655744 2 C s 14 -10.213051 1 O s 102 10.074407 4 C px 161 -8.794745 6 C py 130 -7.490235 5 C s Vector 103 Occ=0.000000D+00 E= 4.230481D-01 MO Center= -3.6D-01, -2.0D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -24.948054 4 C s 43 24.501439 2 C s 14 -13.918374 1 O s 159 9.006409 6 C s 303 8.521027 12 H s 39 7.396627 2 C s 285 -5.459815 11 N s 227 -5.387513 9 O s 198 4.344017 8 C s 45 -4.140778 2 C py Vector 104 Occ=0.000000D+00 E= 4.348936D-01 MO Center= -2.4D-01, 3.0D-01, 1.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.601878 4 C s 159 -11.881760 6 C s 14 -6.275520 1 O s 102 5.392711 4 C px 130 -5.368468 5 C s 131 4.913619 5 C px 126 -4.643298 5 C s 132 -4.636821 5 C py 285 4.558106 11 N s 160 -2.628975 6 C px Vector 105 Occ=0.000000D+00 E= 4.507459D-01 MO Center= 2.3D-01, -5.6D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.555656 4 C s 285 8.838991 11 N s 256 -5.889620 10 O s 162 5.250025 6 C pz 39 4.951075 2 C s 160 -4.810183 6 C px 303 -4.363646 12 H s 159 -4.108388 6 C s 199 4.039574 8 C px 43 -3.824326 2 C s Vector 106 Occ=0.000000D+00 E= 4.653985D-01 MO Center= -5.0D-01, 5.1D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.064252 2 C s 14 -7.932730 1 O s 285 -7.075112 11 N s 198 -6.830886 8 C s 101 -6.257687 4 C s 39 5.991016 2 C s 103 5.950624 4 C py 227 5.240350 9 O s 132 -5.047518 5 C py 160 4.771887 6 C px Vector 107 Occ=0.000000D+00 E= 4.691227D-01 MO Center= -1.7D-01, 3.5D-01, -3.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 31.253178 8 C s 159 -23.723992 6 C s 130 -20.806924 5 C s 101 15.225386 4 C s 97 10.407008 4 C s 200 7.683758 8 C py 131 6.883870 5 C px 43 6.445021 2 C s 161 6.417042 6 C py 227 -6.312946 9 O s Vector 108 Occ=0.000000D+00 E= 4.769490D-01 MO Center= 9.2D-01, 1.5D-01, -5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.725923 8 C s 101 -6.136993 4 C s 256 -6.085611 10 O s 194 5.648397 8 C s 285 -5.137761 11 N s 155 4.687351 6 C s 126 4.632254 5 C s 161 4.367492 6 C py 200 4.268419 8 C py 227 -4.205368 9 O s Vector 109 Occ=0.000000D+00 E= 4.957665D-01 MO Center= -8.9D-01, 9.7D-01, 2.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.751654 3 O s 39 -5.714149 2 C s 43 -5.639951 2 C s 101 -4.711161 4 C s 103 4.647998 4 C py 133 -4.176683 5 C pz 155 4.185626 6 C s 41 -3.473182 2 C py 159 3.182203 6 C s 323 3.138867 14 H s Vector 110 Occ=0.000000D+00 E= 5.034439D-01 MO Center= 2.6D-03, 9.8D-01, -4.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.710647 2 C s 155 9.794696 6 C s 194 -7.189473 8 C s 39 5.927082 2 C s 133 -5.841441 5 C pz 14 -5.383691 1 O s 344 -4.394517 16 H s 72 -3.692002 3 O s 285 -3.436555 11 N s 162 3.357338 6 C pz center of mass -------------- x = -0.04811548 y = -0.02633524 z = 0.03683020 moments of inertia (a.u.) ------------------ 1483.338213972285 519.112483103795 421.010329688733 519.112483103795 1524.682554682227 -319.386683793120 421.010329688733 -319.386683793120 2192.920973393612 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.115042 -0.082077 -0.082077 2.279196 1 0 1 0 0.133784 -0.440313 -0.440313 1.014410 1 0 0 1 -1.020846 -0.100573 -0.100573 -0.819701 2 2 0 0 -40.158949 -327.202422 -327.202422 614.245896 2 1 1 0 3.779835 133.375832 133.375832 -262.971829 2 1 0 1 5.478398 108.994427 108.994427 -212.510457 2 0 2 0 -54.087365 -307.083257 -307.083257 560.079148 2 0 1 1 -6.625465 -79.379541 -79.379541 152.133618 2 0 0 2 -46.725351 -134.709030 -134.709030 222.692710 Line search: step= 1.00 grad=-1.0D-05 hess= 2.7D-06 energy= -551.617334 mode=downhill new step= 1.86 predicted energy= -551.617336 -------- Step 10 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.71166136 0.13216321 1.45840550 2 C 6.0000 -1.52377064 1.25106111 0.74976024 3 O 8.0000 -1.66199932 2.33232899 1.24587253 4 C 6.0000 -1.07825687 1.06409745 -0.69133796 5 C 6.0000 0.45050410 1.00788932 -0.78620296 6 C 6.0000 1.12858948 -0.10855193 0.02388014 7 H 1.0000 0.87842409 0.01127146 1.07939738 8 C 6.0000 0.56906987 -1.46646903 -0.40464160 9 O 8.0000 -0.53586062 -1.84102282 -0.09530773 10 O 8.0000 1.36816729 -2.18769056 -1.16914245 11 N 7.0000 2.57279902 -0.08500798 -0.21491364 12 H 1.0000 -1.47536831 -0.65558870 0.93240715 13 H 1.0000 -1.42571728 1.93075490 -1.24732651 14 H 1.0000 -1.52635642 0.17073246 -1.12171939 15 H 1.0000 0.85612751 1.95592688 -0.42897910 16 H 1.0000 0.74151026 0.89873917 -1.83340761 17 H 1.0000 2.20849966 -1.68941355 -1.22205114 18 H 1.0000 3.09733057 -0.28304305 0.62689070 19 H 1.0000 2.87473948 0.81646151 -0.55990321 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 572.9571826763 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.2388836638 1.0113382497 -0.7780329955 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.09423E-06 Largest S eigenvalue : 6.09423E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.09D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 618.1 Time prior to 1st pass: 618.1 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6173289869 -1.12D+03 3.84D-05 4.83D-05 624.0 d= 0,ls=0.0,diis 2 -551.6173365864 -7.60D-06 5.75D-06 1.60D-06 629.9 d= 0,ls=0.0,diis 3 -551.6173369184 -3.32D-07 2.16D-06 5.37D-07 635.8 Total DFT energy = -551.617336918366 One electron energy = -1889.042058896938 Coulomb energy = 836.134083762634 Exchange-Corr. energy = -71.666544460369 Nuclear repulsion energy = 572.957182676308 Numeric. integr. density = 78.000051987091 Total iterative time = 17.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.057005D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566409 4 C s 89 0.453239 4 C s Vector 11 Occ=2.000000D+00 E=-1.263767D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397288 10 O s 219 0.250774 9 O s 252 0.245444 10 O s 190 0.228597 8 C s Vector 12 Occ=2.000000D+00 E=-1.226511D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.389534 1 O s 64 0.264220 3 O s 10 0.234298 1 O s 35 0.233434 2 C s 68 0.155470 3 O s Vector 13 Occ=2.000000D+00 E=-1.174802D+00 MO Center= 2.7D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403770 9 O s 248 -0.307567 10 O s 223 0.298133 9 O s 252 -0.200758 10 O s Vector 14 Occ=2.000000D+00 E=-1.138875D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394333 3 O s 6 -0.331043 1 O s 68 0.270708 3 O s 10 -0.214742 1 O s Vector 15 Occ=2.000000D+00 E=-1.053047D+00 MO Center= 2.1D+00, -1.4D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419365 11 N s 281 0.227053 11 N s 151 0.223037 6 C s Vector 16 Occ=2.000000D+00 E=-9.239490D-01 MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304813 5 C s 93 0.265841 4 C s 277 -0.174278 11 N s Vector 17 Occ=2.000000D+00 E=-8.338388D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.289066 6 C s 93 -0.262437 4 C s 190 0.162020 8 C s 277 -0.162475 11 N s Vector 18 Occ=2.000000D+00 E=-7.590277D-01 MO Center= 2.2D-01, 3.6D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.299064 5 C s 190 -0.201221 8 C s 93 -0.168928 4 C s 35 -0.163612 2 C s Vector 19 Occ=2.000000D+00 E=-7.215164D-01 MO Center= 9.3D-01, -1.5D+00, -7.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.261010 10 O px 190 -0.194575 8 C s 245 0.175626 10 O px 253 0.165955 10 O px 155 0.152206 6 C s Vector 20 Occ=2.000000D+00 E=-6.953315D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284626 1 O py 35 0.250791 2 C s 4 0.191479 1 O py 12 0.175656 1 O py Vector 21 Occ=2.000000D+00 E=-6.438553D-01 MO Center= 6.9D-01, -2.5D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.155040 8 C s Vector 22 Occ=2.000000D+00 E=-6.236874D-01 MO Center= 1.4D+00, 8.4D-02, -4.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.170183 11 N pz 362 0.160640 18 H s Vector 23 Occ=2.000000D+00 E=-6.027598D-01 MO Center= 8.5D-01, -3.5D-01, -2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.183323 11 N px 152 0.168764 6 C px Vector 24 Occ=2.000000D+00 E=-5.912505D-01 MO Center= -2.9D-01, 3.2D-01, -2.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.168847 2 C s Vector 25 Occ=2.000000D+00 E=-5.770396D-01 MO Center= 1.6D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.202309 9 O px 101 0.152959 4 C s 224 0.151636 9 O px Vector 26 Occ=2.000000D+00 E=-5.534549D-01 MO Center= 4.1D-01, -6.8D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176476 10 O pz 191 0.169549 8 C px Vector 27 Occ=2.000000D+00 E=-5.421702D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.252741 4 C s 9 -0.187451 1 O pz 43 -0.157493 2 C s 159 -0.155677 6 C s 66 0.154399 3 O py Vector 28 Occ=2.000000D+00 E=-5.324539D-01 MO Center= -5.6D-01, 7.4D-01, 4.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.216429 4 C s 159 -0.164502 6 C s 36 -0.160918 2 C px Vector 29 Occ=2.000000D+00 E=-5.217352D-01 MO Center= -2.8D-01, 5.4D-01, 4.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171341 10 O py Vector 30 Occ=2.000000D+00 E=-4.937987D-01 MO Center= -2.4D-02, -2.2D-01, -3.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.165110 5 C s Vector 31 Occ=2.000000D+00 E=-4.786417D-01 MO Center= -1.8D-01, 7.9D-03, -1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.249500 6 C s 130 0.246249 5 C s 198 -0.222538 8 C s 250 0.173995 10 O py Vector 32 Occ=2.000000D+00 E=-4.637471D-01 MO Center= 1.1D-02, 4.6D-01, -3.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.169443 8 C s Vector 33 Occ=2.000000D+00 E=-4.489913D-01 MO Center= -1.3D-01, 5.2D-01, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.215362 5 C px 94 0.203904 4 C px 127 -0.178513 5 C px Vector 34 Occ=2.000000D+00 E=-4.301184D-01 MO Center= -7.5D-01, 6.9D-01, 4.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203407 1 O pz 13 0.164017 1 O pz Vector 35 Occ=2.000000D+00 E=-4.174784D-01 MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.349076 4 C s 159 -0.314808 6 C s 222 -0.253619 9 O pz 226 -0.228561 9 O pz 251 0.228435 10 O pz 255 0.214068 10 O pz 130 -0.200369 5 C s 218 -0.169743 9 O pz 247 0.152611 10 O pz Vector 36 Occ=2.000000D+00 E=-4.010819D-01 MO Center= 1.2D+00, -6.3D-01, -2.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.197239 9 O py 280 0.192284 11 N pz 225 0.190076 9 O py 284 0.187079 11 N pz 283 0.174261 11 N py 279 0.164763 11 N py 281 -0.151688 11 N s Vector 37 Occ=2.000000D+00 E=-3.882737D-01 MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286675 3 O px 7 0.263137 1 O px 11 0.258053 1 O px 69 -0.251290 3 O px 61 -0.191622 3 O px 3 0.176993 1 O px Vector 38 Occ=2.000000D+00 E=-3.616144D-01 MO Center= 8.9D-01, -6.9D-01, -1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222527 9 O py 225 0.220141 9 O py 281 0.178567 11 N s 155 0.171498 6 C s 283 -0.171138 11 N py 279 -0.170133 11 N py 280 -0.154066 11 N pz 284 -0.153723 11 N pz 217 0.152042 9 O py Vector 39 Occ=2.000000D+00 E=-3.475679D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.452317 4 C s 67 -0.342678 3 O pz 71 -0.315760 3 O pz 159 -0.280001 6 C s 63 -0.232923 3 O pz 43 -0.196572 2 C s Vector 40 Occ=0.000000D+00 E=-2.288165D-02 MO Center= 3.3D+00, 4.8D-01, -3.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.833505 2 C s 159 1.711476 6 C s 160 1.388520 6 C px 364 -1.180495 18 H s 130 1.165641 5 C s 374 -1.045210 19 H s 198 0.855184 8 C s 344 -0.792525 16 H s 334 -0.720729 15 H s 101 -0.641706 4 C s Vector 41 Occ=0.000000D+00 E=-3.466170D-03 MO Center= 9.3D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.458690 4 C s 344 -2.306926 16 H s 198 2.039620 8 C s 314 -1.625037 13 H s 159 -1.371165 6 C s 364 1.229217 18 H s 178 1.166020 7 H s 133 -0.856921 5 C pz 161 0.793351 6 C py 131 0.611545 5 C px Vector 42 Occ=0.000000D+00 E= 6.024536D-03 MO Center= 1.5D+00, 1.3D-01, -5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.284028 8 C s 334 2.369094 15 H s 130 -1.769593 5 C s 161 1.773046 6 C py 43 -1.614030 2 C s 354 -1.501863 17 H s 178 1.431078 7 H s 159 -1.411068 6 C s 131 -1.362479 5 C px 133 -1.328088 5 C pz Vector 43 Occ=0.000000D+00 E= 7.684909D-03 MO Center= 6.9D-01, 1.3D-01, -2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.693079 8 C s 178 -2.706637 7 H s 374 1.973390 19 H s 130 -1.593278 5 C s 162 1.549194 6 C pz 43 1.539986 2 C s 200 1.319315 8 C py 324 -1.271297 14 H s 159 -1.199870 6 C s 161 1.062871 6 C py Vector 44 Occ=0.000000D+00 E= 1.948125D-02 MO Center= 6.6D-01, -8.2D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.008671 4 C s 354 2.056957 17 H s 314 -1.917529 13 H s 198 -1.281686 8 C s 199 -1.044022 8 C px 159 -1.001252 6 C s 103 0.829406 4 C py 324 -0.798376 14 H s 43 0.735001 2 C s 132 -0.694322 5 C py Vector 45 Occ=0.000000D+00 E= 3.256703D-02 MO Center= -4.8D-01, 2.6D-03, -7.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -9.022738 6 C s 101 8.384936 4 C s 130 -6.072892 5 C s 198 5.547634 8 C s 324 -3.805200 14 H s 344 3.719612 16 H s 103 -2.630099 4 C py 131 2.517933 5 C px 102 2.342098 4 C px 374 -2.351638 19 H s Vector 46 Occ=0.000000D+00 E= 3.343249D-02 MO Center= 1.1D+00, 2.9D-01, -1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.762445 4 C s 178 3.662791 7 H s 314 -3.297157 13 H s 160 3.064543 6 C px 159 -2.856625 6 C s 43 -2.563807 2 C s 364 -2.432712 18 H s 344 2.247056 16 H s 133 1.654036 5 C pz 161 -1.419400 6 C py Vector 47 Occ=0.000000D+00 E= 3.594905D-02 MO Center= 8.5D-01, 4.4D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.095040 4 C s 198 -5.560580 8 C s 43 -3.826137 2 C s 314 3.499968 13 H s 334 3.142528 15 H s 324 -2.882507 14 H s 103 -2.640068 4 C py 130 2.380134 5 C s 344 -2.370271 16 H s 354 2.325225 17 H s Vector 48 Occ=0.000000D+00 E= 4.659417D-02 MO Center= 3.3D-02, 1.0D-01, 8.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.376211 2 C s 198 5.809218 8 C s 130 -5.361319 5 C s 334 5.100596 15 H s 324 4.614944 14 H s 101 -4.267736 4 C s 103 3.427368 4 C py 344 -3.131906 16 H s 314 -2.894508 13 H s 132 -2.830515 5 C py Vector 49 Occ=0.000000D+00 E= 4.975135D-02 MO Center= -7.7D-01, 4.9D-01, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.544491 4 C s 178 -3.960637 7 H s 131 3.262975 5 C px 162 2.921964 6 C pz 344 -2.898347 16 H s 132 -2.733223 5 C py 334 2.246939 15 H s 102 1.935066 4 C px 198 -1.836262 8 C s 304 1.724589 12 H s Vector 50 Occ=0.000000D+00 E= 5.510760D-02 MO Center= -2.1D-01, 4.8D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.359636 2 C s 198 -4.243439 8 C s 285 3.536613 11 N s 160 -3.025174 6 C px 334 3.017035 15 H s 178 -2.670165 7 H s 131 2.552668 5 C px 200 -2.554679 8 C py 161 -2.448514 6 C py 132 -2.240794 5 C py Vector 51 Occ=0.000000D+00 E= 6.703848D-02 MO Center= 8.8D-02, 3.1D-01, 2.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.979407 2 C s 198 -5.614364 8 C s 178 4.389045 7 H s 101 -4.122997 4 C s 159 3.696084 6 C s 314 3.260367 13 H s 130 3.236873 5 C s 364 -3.135574 18 H s 161 -3.108314 6 C py 334 -2.839662 15 H s Vector 52 Occ=0.000000D+00 E= 7.899525D-02 MO Center= 6.6D-01, -1.8D-01, -4.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.610202 11 N s 101 -4.897386 4 C s 131 -3.795567 5 C px 160 -3.566231 6 C px 178 3.229619 7 H s 324 -2.849454 14 H s 198 -2.513447 8 C s 374 2.260458 19 H s 130 -2.113050 5 C s 200 -1.992979 8 C py Vector 53 Occ=0.000000D+00 E= 8.285299D-02 MO Center= -1.1D+00, 3.0D-01, 3.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.154645 4 C s 43 -10.814159 2 C s 130 4.151914 5 C s 46 3.399603 2 C pz 104 3.322978 4 C pz 162 3.287563 6 C pz 200 -3.253776 8 C py 45 3.132630 2 C py 160 -2.919609 6 C px 198 -2.699535 8 C s Vector 54 Occ=0.000000D+00 E= 9.061302D-02 MO Center= 2.4D-02, -1.6D-01, -6.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.480056 4 C s 159 -8.123239 6 C s 160 -7.388338 6 C px 43 -7.348517 2 C s 285 6.027193 11 N s 324 3.729409 14 H s 178 3.658854 7 H s 130 -3.217946 5 C s 314 -2.823061 13 H s 46 2.740658 2 C pz Vector 55 Occ=0.000000D+00 E= 9.497086D-02 MO Center= 1.6D-01, -2.6D-01, -5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.735471 8 C s 43 9.726739 2 C s 130 -7.799073 5 C s 161 7.682791 6 C py 101 -7.516359 4 C s 104 -5.470839 4 C pz 200 3.667225 8 C py 285 -3.070254 11 N s 324 -2.992624 14 H s 199 2.973497 8 C px Vector 56 Occ=0.000000D+00 E= 9.910719D-02 MO Center= -3.7D-02, 2.6D-01, 9.5D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.193474 4 C s 159 -6.211659 6 C s 43 4.301371 2 C s 130 -3.833937 5 C s 161 -3.788198 6 C py 102 3.144029 4 C px 131 2.992602 5 C px 200 2.768973 8 C py 72 -2.680995 3 O s 160 1.804357 6 C px Vector 57 Occ=0.000000D+00 E= 1.040729D-01 MO Center= -5.3D-01, 2.1D-01, 1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.599300 4 C s 159 -9.000011 6 C s 131 8.109692 5 C px 162 5.242521 6 C pz 102 4.498430 4 C px 43 -3.771288 2 C s 201 -3.522973 8 C pz 161 -3.471232 6 C py 46 3.192769 2 C pz 178 -2.469546 7 H s Vector 58 Occ=0.000000D+00 E= 1.094590D-01 MO Center= 5.8D-01, 2.0D-01, -9.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.864282 6 C s 130 15.572459 5 C s 198 -13.881128 8 C s 101 -12.054600 4 C s 160 8.085588 6 C px 285 -7.179866 11 N s 162 -5.441054 6 C pz 199 -5.134752 8 C px 102 -4.782462 4 C px 131 -4.190463 5 C px Vector 59 Occ=0.000000D+00 E= 1.183192D-01 MO Center= -4.9D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.052727 8 C s 43 11.073317 2 C s 161 4.513582 6 C py 314 -4.227368 13 H s 101 -3.967019 4 C s 132 3.880484 5 C py 344 -3.715489 16 H s 133 -3.667640 5 C pz 334 -3.628844 15 H s 200 3.224945 8 C py Vector 60 Occ=0.000000D+00 E= 1.228566D-01 MO Center= 8.6D-01, 3.3D-01, 5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.771617 4 C s 159 -15.583228 6 C s 131 8.686982 5 C px 130 -7.415193 5 C s 178 7.403444 7 H s 43 -4.292186 2 C s 162 -3.573764 6 C pz 102 3.420042 4 C px 304 2.582016 12 H s 133 2.359270 5 C pz Vector 61 Occ=0.000000D+00 E= 1.306494D-01 MO Center= 5.3D-01, 2.2D-02, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.743479 8 C s 43 17.524336 2 C s 104 -8.686366 4 C pz 161 -8.340591 6 C py 159 7.812912 6 C s 131 6.949002 5 C px 101 -6.650327 4 C s 130 5.711066 5 C s 178 -5.457295 7 H s 133 5.053446 5 C pz Vector 62 Occ=0.000000D+00 E= 1.354705D-01 MO Center= -6.1D-01, 9.3D-01, 4.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.044919 8 C s 130 -8.553495 5 C s 178 7.115175 7 H s 159 -6.039141 6 C s 132 5.858635 5 C py 161 5.747760 6 C py 101 -5.352168 4 C s 334 -4.997626 15 H s 102 4.234294 4 C px 43 3.996956 2 C s Vector 63 Occ=0.000000D+00 E= 1.399721D-01 MO Center= 6.1D-02, 6.8D-01, -3.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -26.051895 8 C s 159 24.976877 6 C s 130 19.905658 5 C s 101 -18.225601 4 C s 161 -11.174138 6 C py 162 -9.531932 6 C pz 131 -8.481890 5 C px 285 -7.306198 11 N s 133 7.145889 5 C pz 102 -6.755909 4 C px Vector 64 Occ=0.000000D+00 E= 1.438299D-01 MO Center= 3.7D-02, 1.0D-01, -1.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.186372 8 C s 101 21.516007 4 C s 159 -17.411357 6 C s 43 -16.520199 2 C s 130 -11.353401 5 C s 161 7.831330 6 C py 46 6.684574 2 C pz 200 6.618031 8 C py 104 5.325439 4 C pz 344 5.208071 16 H s Vector 65 Occ=0.000000D+00 E= 1.476864D-01 MO Center= -3.6D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.123392 14 H s 101 -7.553327 4 C s 103 7.558070 4 C py 130 -6.608413 5 C s 43 4.361327 2 C s 199 4.226418 8 C px 198 4.174635 8 C s 314 -4.075181 13 H s 344 4.085765 16 H s 159 -3.513730 6 C s Vector 66 Occ=0.000000D+00 E= 1.511001D-01 MO Center= 9.6D-01, 9.1D-01, -2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.688785 4 C s 162 7.662315 6 C pz 178 -7.663462 7 H s 43 -7.092362 2 C s 103 6.773134 4 C py 132 -6.753055 5 C py 324 5.761353 14 H s 160 5.484603 6 C px 133 -5.246128 5 C pz 285 -5.181053 11 N s Vector 67 Occ=0.000000D+00 E= 1.615335D-01 MO Center= 6.4D-02, 1.4D-01, -9.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.339192 4 C s 198 8.137860 8 C s 344 7.329530 16 H s 324 -6.767735 14 H s 132 6.435635 5 C py 159 -5.977790 6 C s 160 5.752153 6 C px 133 5.108620 5 C pz 334 -4.912230 15 H s 103 -3.691943 4 C py Vector 68 Occ=0.000000D+00 E= 1.643027D-01 MO Center= -3.4D-02, 4.0D-01, 5.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.685071 2 C s 198 -15.506812 8 C s 102 11.669684 4 C px 161 -8.508255 6 C py 160 7.989250 6 C px 46 -6.720860 2 C pz 159 -6.622854 6 C s 131 6.510814 5 C px 314 5.350208 13 H s 133 5.278611 5 C pz Vector 69 Occ=0.000000D+00 E= 1.684821D-01 MO Center= 1.2D+00, -4.3D-01, -3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.047695 4 C s 159 -20.685113 6 C s 43 -11.873013 2 C s 131 9.173161 5 C px 102 7.529542 4 C px 161 -6.673126 6 C py 198 -6.141470 8 C s 133 4.721012 5 C pz 132 -4.082139 5 C py 104 4.010901 4 C pz Vector 70 Occ=0.000000D+00 E= 1.731739D-01 MO Center= 6.9D-02, 9.0D-01, 5.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.339885 2 C s 130 -23.637777 5 C s 159 -19.200610 6 C s 198 14.095712 8 C s 131 8.450365 5 C px 102 8.262533 4 C px 334 6.881658 15 H s 132 -6.237148 5 C py 103 5.697347 4 C py 46 -5.668075 2 C pz Vector 71 Occ=0.000000D+00 E= 1.804312D-01 MO Center= 9.0D-01, 1.2D-01, -8.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.314916 4 C s 43 -20.883619 2 C s 159 -9.658027 6 C s 132 -8.931365 5 C py 104 8.644808 4 C pz 103 6.885179 4 C py 162 5.111121 6 C pz 334 5.027258 15 H s 46 4.982336 2 C pz 133 -4.380844 5 C pz Vector 72 Occ=0.000000D+00 E= 1.986452D-01 MO Center= 1.9D+00, 6.5D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.693402 4 C s 159 -24.232357 6 C s 131 14.513014 5 C px 130 -10.547509 5 C s 102 9.829651 4 C px 178 5.624491 7 H s 132 -4.364903 5 C py 198 4.107975 8 C s 133 3.534256 5 C pz 43 -3.445748 2 C s Vector 73 Occ=0.000000D+00 E= 2.032258D-01 MO Center= 1.1D+00, 5.2D-01, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 44.454090 4 C s 159 -33.167799 6 C s 130 -18.803350 5 C s 198 18.408829 8 C s 131 16.201503 5 C px 162 11.896644 6 C pz 43 -9.654348 2 C s 102 9.527202 4 C px 285 6.980872 11 N s 178 -6.138016 7 H s Vector 74 Occ=0.000000D+00 E= 2.127287D-01 MO Center= 1.1D+00, 2.2D-02, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.938422 4 C s 43 -28.270240 2 C s 198 -26.972166 8 C s 130 12.981481 5 C s 161 -10.795563 6 C py 132 -9.905157 5 C py 162 9.477024 6 C pz 104 8.745185 4 C pz 285 8.585109 11 N s 131 7.220799 5 C px Vector 75 Occ=0.000000D+00 E= 2.186743D-01 MO Center= 1.0D+00, -2.7D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 21.286347 8 C s 101 13.421631 4 C s 285 -9.362347 11 N s 160 7.771149 6 C px 178 -7.264369 7 H s 162 7.218810 6 C pz 155 6.147085 6 C s 200 5.472431 8 C py 159 -5.151336 6 C s 43 -5.064017 2 C s Vector 76 Occ=0.000000D+00 E= 2.269333D-01 MO Center= 4.0D-01, 5.0D-02, 5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.004781 2 C s 198 -7.813735 8 C s 161 -7.072528 6 C py 162 -4.889195 6 C pz 159 -4.829229 6 C s 285 4.238885 11 N s 304 -4.162182 12 H s 14 -4.140950 1 O s 199 -4.137678 8 C px 324 3.874496 14 H s Vector 77 Occ=0.000000D+00 E= 2.343279D-01 MO Center= -3.1D-01, -6.2D-01, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.158970 8 C s 130 -10.964474 5 C s 159 -9.176152 6 C s 161 7.177662 6 C py 43 6.043386 2 C s 133 -4.813181 5 C pz 194 -3.628780 8 C s 160 3.256104 6 C px 200 3.131600 8 C py 126 2.595709 5 C s Vector 78 Occ=0.000000D+00 E= 2.420631D-01 MO Center= -1.4D-01, 5.5D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.087592 4 C s 43 -12.261765 2 C s 198 -10.285493 8 C s 104 7.938997 4 C pz 130 7.624265 5 C s 132 -6.938993 5 C py 133 -6.286372 5 C pz 334 4.589051 15 H s 343 -3.824453 16 H s 344 -3.840720 16 H s Vector 79 Occ=0.000000D+00 E= 2.456687D-01 MO Center= -3.9D-01, -7.4D-01, 4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -11.246036 4 C s 43 10.665109 2 C s 159 5.577847 6 C s 39 5.158665 2 C s 194 -4.582264 8 C s 14 -4.400553 1 O s 285 4.294946 11 N s 198 -3.679038 8 C s 131 -3.075723 5 C px 227 2.933104 9 O s Vector 80 Occ=0.000000D+00 E= 2.544395D-01 MO Center= -4.2D-01, 3.4D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.781127 2 C s 198 -14.092301 8 C s 161 -8.800458 6 C py 101 -7.709115 4 C s 285 5.533861 11 N s 104 -5.122095 4 C pz 133 4.679462 5 C pz 103 -4.357321 4 C py 46 -4.288482 2 C pz 131 4.161922 5 C px Vector 81 Occ=0.000000D+00 E= 2.625964D-01 MO Center= -9.3D-03, 9.3D-01, 7.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 38.954119 2 C s 101 -18.832253 4 C s 104 -9.761931 4 C pz 131 8.185224 5 C px 46 -7.215800 2 C pz 344 -6.556835 16 H s 44 5.894762 2 C px 14 -5.488502 1 O s 133 -5.252723 5 C pz 178 -4.976718 7 H s Vector 82 Occ=0.000000D+00 E= 2.657399D-01 MO Center= 3.3D-01, 5.0D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.694542 6 C s 130 17.534861 5 C s 198 -11.490346 8 C s 285 -8.807960 11 N s 43 -8.549154 2 C s 101 -8.446792 4 C s 103 7.276919 4 C py 102 -6.808281 4 C px 131 -5.396246 5 C px 126 -5.282861 5 C s Vector 83 Occ=0.000000D+00 E= 2.723697D-01 MO Center= 9.1D-01, -7.5D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -10.359960 6 C s 285 9.801455 11 N s 101 9.458668 4 C s 178 6.216908 7 H s 130 -5.910556 5 C s 160 -5.291820 6 C px 131 5.061878 5 C px 132 4.029137 5 C py 133 3.993779 5 C pz 198 -3.725195 8 C s Vector 84 Occ=0.000000D+00 E= 2.834611D-01 MO Center= 2.5D-01, -6.9D-01, 9.7D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.346319 4 C s 159 -24.080095 6 C s 43 -19.116517 2 C s 198 14.880198 8 C s 130 -11.193518 5 C s 162 8.648453 6 C pz 104 8.528303 4 C pz 161 8.154987 6 C py 131 6.614204 5 C px 285 6.442343 11 N s Vector 85 Occ=0.000000D+00 E= 2.916368D-01 MO Center= 3.1D-01, -2.6D-01, -8.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.294704 8 C s 159 -24.042398 6 C s 130 -19.975738 5 C s 101 19.583557 4 C s 285 13.586637 11 N s 162 12.140053 6 C pz 160 -9.964699 6 C px 43 -8.213337 2 C s 161 7.993017 6 C py 178 -7.609245 7 H s Vector 86 Occ=0.000000D+00 E= 2.948747D-01 MO Center= -3.2D-01, 4.7D-02, 5.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.595666 4 C s 159 -32.979176 6 C s 198 22.423738 8 C s 130 -19.126003 5 C s 43 -10.945966 2 C s 131 6.629303 5 C px 285 6.381437 11 N s 200 6.287546 8 C py 102 5.550214 4 C px 161 4.537407 6 C py Vector 87 Occ=0.000000D+00 E= 3.009459D-01 MO Center= -1.7D-01, -4.5D-01, -1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.718083 4 C s 43 -12.920039 2 C s 160 -8.734971 6 C px 285 8.145982 11 N s 103 7.123095 4 C py 159 -6.722330 6 C s 324 5.829874 14 H s 162 5.636288 6 C pz 132 -5.547302 5 C py 131 5.386369 5 C px Vector 88 Occ=0.000000D+00 E= 3.070593D-01 MO Center= 5.0D-01, -1.1D+00, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.053947 11 N s 131 -4.161534 5 C px 101 -4.132549 4 C s 200 -4.024080 8 C py 353 -3.754082 17 H s 43 3.651239 2 C s 198 -3.606018 8 C s 363 -3.365993 18 H s 103 -2.938960 4 C py 159 2.482726 6 C s Vector 89 Occ=0.000000D+00 E= 3.111473D-01 MO Center= -3.3D-01, -5.9D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.303959 4 C s 159 -12.961582 6 C s 198 11.643860 8 C s 43 -7.438144 2 C s 160 6.483051 6 C px 161 6.182310 6 C py 103 -6.002494 4 C py 130 -5.791488 5 C s 285 -5.597747 11 N s 303 5.329759 12 H s Vector 90 Occ=0.000000D+00 E= 3.159439D-01 MO Center= -1.0D+00, -1.6D-01, 5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.633406 4 C s 43 -9.143172 2 C s 159 -8.761970 6 C s 160 7.525257 6 C px 198 4.527185 8 C s 130 -4.474063 5 C s 14 3.922011 1 O s 324 -3.770786 14 H s 39 -3.712571 2 C s 304 3.669599 12 H s Vector 91 Occ=0.000000D+00 E= 3.225627D-01 MO Center= -2.5D-01, -3.4D-01, -9.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.222950 4 C s 162 8.210250 6 C pz 198 -8.113669 8 C s 43 -6.761761 2 C s 159 -6.517681 6 C s 161 -4.483826 6 C py 324 -4.430569 14 H s 256 4.073766 10 O s 178 -4.049479 7 H s 103 -3.998361 4 C py Vector 92 Occ=0.000000D+00 E= 3.286906D-01 MO Center= -2.8D-01, 1.9D-01, 5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.358872 4 C s 43 -20.738122 2 C s 159 -12.360823 6 C s 162 10.635089 6 C pz 160 -9.239858 6 C px 198 7.368435 8 C s 303 7.004757 12 H s 131 5.532566 5 C px 14 -4.636494 1 O s 256 4.559135 10 O s Vector 93 Occ=0.000000D+00 E= 3.313568D-01 MO Center= -1.3D-01, 1.1D+00, 2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.709416 4 C s 43 -16.422651 2 C s 159 -8.239667 6 C s 104 4.850353 4 C pz 103 -4.748344 4 C py 130 4.567325 5 C s 178 4.584117 7 H s 46 4.385048 2 C pz 256 -4.298838 10 O s 39 -3.965358 2 C s Vector 94 Occ=0.000000D+00 E= 3.410285D-01 MO Center= -8.5D-01, -5.4D-01, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.448670 8 C s 43 -8.334608 2 C s 103 7.985499 4 C py 161 7.890229 6 C py 102 -7.007889 4 C px 314 -6.379701 13 H s 101 -6.131642 4 C s 160 -4.869918 6 C px 131 -4.410340 5 C px 201 4.213629 8 C pz Vector 95 Occ=0.000000D+00 E= 3.426842D-01 MO Center= -7.9D-01, -2.4D-01, 4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.839592 4 C s 198 18.176615 8 C s 159 -17.885863 6 C s 130 -10.728800 5 C s 160 7.208488 6 C px 285 -6.176724 11 N s 161 5.980937 6 C py 102 4.033844 4 C px 256 -3.830524 10 O s 103 3.512926 4 C py Vector 96 Occ=0.000000D+00 E= 3.567616D-01 MO Center= -8.9D-01, 9.6D-01, 3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.086187 11 N s 101 6.263157 4 C s 43 6.229195 2 C s 178 6.035226 7 H s 162 -5.551334 6 C pz 46 -5.252852 2 C pz 160 -5.026866 6 C px 131 4.917076 5 C px 102 4.803570 4 C px 227 -4.351367 9 O s Vector 97 Occ=0.000000D+00 E= 3.655220D-01 MO Center= -8.4D-01, 5.4D-01, 9.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.951785 2 C s 285 13.609628 11 N s 101 -11.817836 4 C s 130 -5.836400 5 C s 160 -5.841126 6 C px 104 -5.091462 4 C pz 103 4.380146 4 C py 303 4.195673 12 H s 72 -3.655251 3 O s 353 -3.553841 17 H s Vector 98 Occ=0.000000D+00 E= 3.779479D-01 MO Center= -1.4D-01, 7.2D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 34.021214 5 C s 198 -26.848996 8 C s 159 23.396893 6 C s 43 -19.686218 2 C s 101 17.985502 4 C s 161 -9.510137 6 C py 285 -7.425325 11 N s 178 -6.975322 7 H s 46 6.889164 2 C pz 177 -6.586379 7 H s Vector 99 Occ=0.000000D+00 E= 3.838150D-01 MO Center= -3.0D-01, 1.2D+00, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.048187 2 C s 130 -11.203618 5 C s 159 -10.779822 6 C s 72 -7.114269 3 O s 285 -5.653641 11 N s 102 5.577423 4 C px 131 5.262145 5 C px 198 4.868920 8 C s 46 -4.402122 2 C pz 324 4.388012 14 H s Vector 100 Occ=0.000000D+00 E= 3.938525D-01 MO Center= 6.4D-01, -5.9D-01, -7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.516406 4 C s 159 -24.857112 6 C s 256 14.631400 10 O s 198 -14.437754 8 C s 131 12.739250 5 C px 102 10.648018 4 C px 285 10.544390 11 N s 162 8.790510 6 C pz 130 -7.953308 5 C s 132 -7.953036 5 C py Vector 101 Occ=0.000000D+00 E= 4.033007D-01 MO Center= -5.1D-01, -6.3D-01, -8.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.088065 4 C s 159 -18.057048 6 C s 130 -11.368726 5 C s 285 10.836808 11 N s 162 9.219381 6 C pz 256 8.500315 10 O s 43 -7.305480 2 C s 131 7.082756 5 C px 132 -7.016681 5 C py 353 -5.726768 17 H s Vector 102 Occ=0.000000D+00 E= 4.132798D-01 MO Center= -7.3D-02, -2.5D-01, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.568381 4 C s 159 -20.262798 6 C s 198 -15.060991 8 C s 285 14.073441 11 N s 131 11.399429 5 C px 43 10.721436 2 C s 14 -10.250841 1 O s 102 10.136892 4 C px 161 -8.815784 6 C py 130 -7.531708 5 C s Vector 103 Occ=0.000000D+00 E= 4.229630D-01 MO Center= -3.5D-01, -2.1D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -25.007701 4 C s 43 24.569351 2 C s 14 -13.918147 1 O s 159 8.996641 6 C s 303 8.523768 12 H s 39 7.394406 2 C s 227 -5.439140 9 O s 285 -5.459895 11 N s 198 4.467234 8 C s 45 -4.153566 2 C py Vector 104 Occ=0.000000D+00 E= 4.349061D-01 MO Center= -2.5D-01, 3.0D-01, 1.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.767101 4 C s 159 -11.885798 6 C s 14 -6.201403 1 O s 102 5.374153 4 C px 130 -5.295401 5 C s 131 4.918853 5 C px 126 -4.637418 5 C s 132 -4.632152 5 C py 285 4.588181 11 N s 160 -2.663444 6 C px Vector 105 Occ=0.000000D+00 E= 4.507880D-01 MO Center= 2.3D-01, -5.6D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.643326 4 C s 285 8.901299 11 N s 256 -5.888882 10 O s 162 5.223407 6 C pz 39 4.909894 2 C s 160 -4.829298 6 C px 303 -4.391387 12 H s 159 -4.193679 6 C s 199 4.034692 8 C px 43 -3.937608 2 C s Vector 106 Occ=0.000000D+00 E= 4.653715D-01 MO Center= -5.0D-01, 5.3D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.976633 2 C s 14 -7.902798 1 O s 198 -7.045176 8 C s 285 -7.004869 11 N s 101 -6.360709 4 C s 39 6.040262 2 C s 103 5.963702 4 C py 227 5.297968 9 O s 132 -5.096821 5 C py 160 4.725855 6 C px Vector 107 Occ=0.000000D+00 E= 4.691454D-01 MO Center= -1.7D-01, 3.5D-01, -3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 31.258979 8 C s 159 -23.717962 6 C s 130 -20.875810 5 C s 101 15.129396 4 C s 97 10.387089 4 C s 200 7.674026 8 C py 131 6.865906 5 C px 43 6.593786 2 C s 161 6.435537 6 C py 227 -6.266744 9 O s Vector 108 Occ=0.000000D+00 E= 4.769186D-01 MO Center= 9.1D-01, 1.5D-01, -5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.897231 8 C s 256 -6.130012 10 O s 101 -5.962174 4 C s 194 5.702412 8 C s 285 -5.074830 11 N s 126 4.656470 5 C s 155 4.647966 6 C s 161 4.403215 6 C py 200 4.313001 8 C py 227 -4.246837 9 O s Vector 109 Occ=0.000000D+00 E= 4.959383D-01 MO Center= -8.9D-01, 9.7D-01, 2.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.792491 3 O s 39 -5.791298 2 C s 43 -5.809077 2 C s 101 -4.661719 4 C s 103 4.652471 4 C py 133 -4.131267 5 C pz 155 4.073743 6 C s 41 -3.463082 2 C py 159 3.185377 6 C s 323 3.158336 14 H s Vector 110 Occ=0.000000D+00 E= 5.034446D-01 MO Center= 9.5D-03, 9.8D-01, -4.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.608917 2 C s 155 9.788152 6 C s 194 -7.187023 8 C s 133 -5.899355 5 C pz 39 5.786596 2 C s 14 -5.341248 1 O s 344 -4.429036 16 H s 72 -3.589396 3 O s 162 3.412489 6 C pz 285 -3.413343 11 N s center of mass -------------- x = -0.04870492 y = -0.02638352 z = 0.03744330 moments of inertia (a.u.) ------------------ 1482.499570390995 519.525485818945 421.301939721759 519.525485818945 1525.401037344702 -318.875211221691 421.301939721759 -318.875211221691 2193.754149941952 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.117460 -0.060712 -0.060712 2.238884 1 0 1 0 0.133230 -0.439054 -0.439054 1.011338 1 0 0 1 -1.022768 -0.122367 -0.122367 -0.778033 2 2 0 0 -40.162791 -327.518362 -327.518362 614.873933 2 1 1 0 3.782491 133.484999 133.484999 -263.187506 2 1 0 1 5.490136 109.076699 109.076699 -212.663263 2 0 2 0 -54.085556 -306.989257 -306.989257 559.892957 2 0 1 1 -6.621666 -79.250119 -79.250119 151.878572 2 0 0 2 -46.725201 -134.589125 -134.589125 222.453048 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.234571 0.249752 2.755987 -0.000064 0.000181 0.000050 2 C -2.879509 2.364163 1.416841 0.000035 0.000296 -0.000078 3 O -3.140723 4.407463 2.354358 -0.000065 -0.000217 0.000053 4 C -2.037610 2.010853 -1.306439 0.000204 -0.000101 0.000351 5 C 0.851329 1.904635 -1.485708 -0.000020 0.000126 0.000192 6 C 2.132725 -0.205133 0.045127 -0.000248 -0.000268 -0.000644 7 H 1.659981 0.021300 2.039765 0.000036 -0.000284 0.000082 8 C 1.075386 -2.771225 -0.764662 0.000112 0.000357 0.000065 9 O -1.012630 -3.479029 -0.180105 -0.000014 0.000037 0.000133 10 O 2.585461 -4.134136 -2.209359 0.000523 0.000333 -0.000145 11 N 4.861885 -0.160642 -0.406128 -0.000020 -0.000079 0.000445 12 H -2.788042 -1.238883 1.761994 0.000082 -0.000036 -0.000139 13 H -2.694215 3.648598 -2.357105 -0.000022 -0.000118 -0.000176 14 H -2.884395 0.322638 -2.119742 -0.000123 0.000064 0.000001 15 H 1.617846 3.696166 -0.810653 0.000022 -0.000054 -0.000082 16 H 1.401251 1.698371 -3.464638 -0.000009 -0.000017 0.000068 17 H 4.173459 -3.192529 -2.309342 -0.000363 -0.000293 0.000052 18 H 5.853106 -0.534874 1.184652 0.000005 0.000194 0.000008 19 H 5.432470 1.542889 -1.058064 -0.000072 -0.000120 -0.000236 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.28 | ---------------------------------------- | WALL | 0.01 | 11.40 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 10 -551.61733692 -1.1D-05 0.00051 0.00009 0.00442 0.01247 656.3 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33769 -0.00017 2 Stretch 1 12 0.97625 0.00012 3 Stretch 2 3 1.19765 -0.00017 4 Stretch 2 4 1.51993 -0.00008 5 Stretch 4 5 1.53273 -0.00004 6 Stretch 4 13 1.08671 0.00000 7 Stretch 4 14 1.08817 -0.00000 8 Stretch 5 6 1.53703 -0.00005 9 Stretch 5 15 1.09129 -0.00007 10 Stretch 5 16 1.09235 -0.00007 11 Stretch 6 7 1.09136 0.00004 12 Stretch 6 8 1.52991 -0.00051 13 Stretch 6 11 1.46401 -0.00012 14 Stretch 8 9 1.20700 0.00004 15 Stretch 8 10 1.32029 0.00013 16 Stretch 10 17 0.97839 -0.00046 17 Stretch 11 18 1.01143 -0.00003 18 Stretch 11 19 1.01135 -0.00005 19 Bend 1 2 3 121.29887 -0.00003 20 Bend 1 2 4 116.13946 -0.00013 21 Bend 2 1 12 110.82487 -0.00010 22 Bend 2 4 5 110.82701 0.00007 23 Bend 2 4 13 107.05376 0.00001 24 Bend 2 4 14 110.81052 -0.00004 25 Bend 3 2 4 122.52279 0.00016 26 Bend 4 5 6 115.72412 0.00011 27 Bend 4 5 15 108.57891 -0.00005 28 Bend 4 5 16 109.19059 0.00000 29 Bend 5 4 13 108.45058 -0.00003 30 Bend 5 4 14 110.86318 0.00002 31 Bend 5 6 7 109.19962 0.00004 32 Bend 5 6 8 109.61734 0.00005 33 Bend 5 6 11 109.72778 -0.00003 34 Bend 6 5 15 107.12827 0.00001 35 Bend 6 5 16 108.37001 -0.00009 36 Bend 6 8 9 122.57755 -0.00003 37 Bend 6 8 10 115.19395 -0.00005 38 Bend 6 11 18 111.88150 0.00002 39 Bend 6 11 19 111.37608 -0.00001 40 Bend 7 6 8 106.52991 -0.00003 41 Bend 7 6 11 112.46459 -0.00003 42 Bend 8 6 11 109.23005 -0.00000 43 Bend 8 10 17 105.84002 0.00004 44 Bend 9 8 10 122.20456 0.00009 45 Bend 13 4 14 108.70623 -0.00004 46 Bend 15 5 16 107.55354 0.00001 47 Bend 18 11 19 107.67417 0.00001 48 Torsion 1 2 4 5 -89.01460 -0.00001 49 Torsion 1 2 4 13 152.89415 -0.00002 50 Torsion 1 2 4 14 34.50419 0.00004 51 Torsion 2 4 5 6 58.86564 0.00005 52 Torsion 2 4 5 15 -61.58697 0.00000 53 Torsion 2 4 5 16 -178.58052 0.00002 54 Torsion 3 2 1 12 -174.47462 0.00000 55 Torsion 3 2 4 5 88.74277 -0.00000 56 Torsion 3 2 4 13 -29.34848 -0.00001 57 Torsion 3 2 4 14 -147.73844 0.00005 58 Torsion 4 2 1 12 3.31240 0.00002 59 Torsion 4 5 6 7 -59.23005 0.00001 60 Torsion 4 5 6 8 57.12648 0.00003 61 Torsion 4 5 6 11 177.07841 0.00004 62 Torsion 5 6 8 9 -73.59638 -0.00004 63 Torsion 5 6 8 10 104.65869 -0.00003 64 Torsion 5 6 11 18 141.52746 -0.00007 65 Torsion 5 6 11 19 20.96052 -0.00009 66 Torsion 6 5 4 13 176.10383 0.00008 67 Torsion 6 5 4 14 -64.62287 0.00003 68 Torsion 6 8 10 17 5.00647 0.00003 69 Torsion 7 6 5 15 62.00505 0.00003 70 Torsion 7 6 5 16 177.78264 0.00000 71 Torsion 7 6 8 9 44.43508 0.00002 72 Torsion 7 6 8 10 -137.30985 0.00003 73 Torsion 7 6 11 18 19.76957 -0.00009 74 Torsion 7 6 11 19 -100.79737 -0.00011 75 Torsion 8 6 5 15 178.36158 0.00005 76 Torsion 8 6 5 16 -65.86083 0.00002 77 Torsion 8 6 11 18 -98.28473 -0.00003 78 Torsion 8 6 11 19 141.14833 -0.00005 79 Torsion 9 8 6 11 166.14803 -0.00003 80 Torsion 9 8 10 17 -176.73127 0.00003 81 Torsion 10 8 6 11 -15.59690 -0.00003 82 Torsion 11 6 5 15 -61.68649 0.00006 83 Torsion 11 6 5 16 54.09110 0.00003 84 Torsion 13 4 5 15 55.65122 0.00003 85 Torsion 13 4 5 16 -61.34233 0.00005 86 Torsion 14 4 5 15 174.92452 -0.00002 87 Torsion 14 4 5 16 57.93097 0.00000 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.10545E-06 Largest S eigenvalue : 6.10545E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.11D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 648.6 Time prior to 1st pass: 648.6 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6172832362 -1.12D+03 8.89D-05 3.41D-04 654.5 d= 0,ls=0.0,diis 2 -551.6173413752 -5.81D-05 1.24D-05 1.19D-05 660.4 d= 0,ls=0.0,diis 3 -551.6173442139 -2.84D-06 5.65D-06 3.04D-06 666.3 d= 0,ls=0.0,diis 4 -551.6173443687 -1.55D-07 2.72D-06 3.16D-06 672.2 Total DFT energy = -551.617344368687 One electron energy = -1889.131608715696 Coulomb energy = 836.178689468068 Exchange-Corr. energy = -71.665834365643 Nuclear repulsion energy = 573.001409244583 Numeric. integr. density = 78.000049714600 Total iterative time = 23.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.057015D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566408 4 C s 89 0.453239 4 C s Vector 11 Occ=2.000000D+00 E=-1.263743D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.396728 10 O s 219 0.251493 9 O s 252 0.245032 10 O s 190 0.228814 8 C s Vector 12 Occ=2.000000D+00 E=-1.226504D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.389632 1 O s 64 0.264174 3 O s 10 0.234341 1 O s 35 0.233415 2 C s 68 0.155422 3 O s Vector 13 Occ=2.000000D+00 E=-1.174845D+00 MO Center= 2.8D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403350 9 O s 248 -0.308306 10 O s 223 0.297908 9 O s 252 -0.201257 10 O s Vector 14 Occ=2.000000D+00 E=-1.138881D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394417 3 O s 6 -0.331002 1 O s 68 0.270704 3 O s 10 -0.214777 1 O s Vector 15 Occ=2.000000D+00 E=-1.052884D+00 MO Center= 2.1D+00, -1.4D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419383 11 N s 281 0.227240 11 N s 151 0.223045 6 C s Vector 16 Occ=2.000000D+00 E=-9.239681D-01 MO Center= 1.8D-01, 7.6D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304754 5 C s 93 0.265913 4 C s 277 -0.174202 11 N s Vector 17 Occ=2.000000D+00 E=-8.337951D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.289014 6 C s 93 -0.262619 4 C s 190 0.161959 8 C s 277 -0.162383 11 N s Vector 18 Occ=2.000000D+00 E=-7.589324D-01 MO Center= 2.2D-01, 3.6D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.299095 5 C s 190 -0.201246 8 C s 93 -0.168486 4 C s 35 -0.163745 2 C s Vector 19 Occ=2.000000D+00 E=-7.213753D-01 MO Center= 9.3D-01, -1.5D+00, -7.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.260552 10 O px 190 -0.194479 8 C s 245 0.175310 10 O px 253 0.165709 10 O px 155 0.152921 6 C s Vector 20 Occ=2.000000D+00 E=-6.953567D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284588 1 O py 35 0.250563 2 C s 4 0.191451 1 O py 12 0.175597 1 O py Vector 21 Occ=2.000000D+00 E=-6.437410D-01 MO Center= 6.8D-01, -2.4D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.154938 8 C s Vector 22 Occ=2.000000D+00 E=-6.235722D-01 MO Center= 1.4D+00, 7.9D-02, -4.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.170234 11 N pz 362 0.161093 18 H s Vector 23 Occ=2.000000D+00 E=-6.027717D-01 MO Center= 8.5D-01, -3.5D-01, -2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.183293 11 N px 152 0.168630 6 C px Vector 24 Occ=2.000000D+00 E=-5.913081D-01 MO Center= -2.9D-01, 3.2D-01, -2.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.169930 2 C s Vector 25 Occ=2.000000D+00 E=-5.771540D-01 MO Center= 1.6D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.202636 9 O px 101 0.154078 4 C s 224 0.151779 9 O px Vector 26 Occ=2.000000D+00 E=-5.534170D-01 MO Center= 4.2D-01, -6.8D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176467 10 O pz 191 0.170008 8 C px Vector 27 Occ=2.000000D+00 E=-5.421924D-01 MO Center= -7.9D-01, 4.4D-01, 3.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.249985 4 C s 9 -0.186991 1 O pz 43 -0.156044 2 C s 66 0.156566 3 O py 159 -0.153966 6 C s Vector 28 Occ=2.000000D+00 E=-5.322552D-01 MO Center= -5.5D-01, 7.2D-01, 4.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.220517 4 C s 159 -0.168131 6 C s 36 -0.161356 2 C px Vector 29 Occ=2.000000D+00 E=-5.217832D-01 MO Center= -2.8D-01, 5.4D-01, 4.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171317 10 O py Vector 30 Occ=2.000000D+00 E=-4.938526D-01 MO Center= -2.9D-02, -2.1D-01, -3.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.168524 5 C s Vector 31 Occ=2.000000D+00 E=-4.788206D-01 MO Center= -1.8D-01, 1.7D-03, -1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.248674 6 C s 130 0.244234 5 C s 198 -0.220527 8 C s 250 0.174817 10 O py Vector 32 Occ=2.000000D+00 E=-4.635826D-01 MO Center= 1.8D-02, 4.5D-01, -3.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.171017 8 C s Vector 33 Occ=2.000000D+00 E=-4.489050D-01 MO Center= -1.3D-01, 5.3D-01, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.216307 5 C px 94 0.204918 4 C px 127 -0.179012 5 C px Vector 34 Occ=2.000000D+00 E=-4.301870D-01 MO Center= -7.5D-01, 6.9D-01, 4.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203202 1 O pz 13 0.163871 1 O pz Vector 35 Occ=2.000000D+00 E=-4.174895D-01 MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.351259 4 C s 159 -0.318943 6 C s 222 -0.252404 9 O pz 226 -0.227480 9 O pz 251 0.228140 10 O pz 255 0.213856 10 O pz 130 -0.201914 5 C s 218 -0.168929 9 O pz 247 0.152416 10 O pz Vector 36 Occ=2.000000D+00 E=-4.009025D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.197352 9 O py 280 0.193578 11 N pz 225 0.190182 9 O py 284 0.188412 11 N pz 283 0.172144 11 N py 279 0.162574 11 N py 281 -0.151605 11 N s Vector 37 Occ=2.000000D+00 E=-3.882980D-01 MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286688 3 O px 7 0.262650 1 O px 11 0.257547 1 O px 69 -0.251297 3 O px 61 -0.191631 3 O px 3 0.176668 1 O px Vector 38 Occ=2.000000D+00 E=-3.616822D-01 MO Center= 8.9D-01, -6.9D-01, -1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222020 9 O py 225 0.219649 9 O py 281 0.179530 11 N s 155 0.171595 6 C s 283 -0.170098 11 N py 279 -0.169172 11 N py 280 -0.155325 11 N pz 284 -0.154846 11 N pz 217 0.151689 9 O py Vector 39 Occ=2.000000D+00 E=-3.476242D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.451190 4 C s 67 -0.342719 3 O pz 71 -0.315843 3 O pz 159 -0.280346 6 C s 63 -0.232952 3 O pz 43 -0.197217 2 C s Vector 40 Occ=0.000000D+00 E=-2.282546D-02 MO Center= 3.3D+00, 4.7D-01, -1.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.838308 2 C s 159 1.719900 6 C s 160 1.389800 6 C px 364 -1.181243 18 H s 130 1.159241 5 C s 374 -1.047224 19 H s 198 0.859423 8 C s 344 -0.791755 16 H s 334 -0.717791 15 H s 101 -0.649445 4 C s Vector 41 Occ=0.000000D+00 E=-3.442078D-03 MO Center= 9.2D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.456868 4 C s 344 -2.302437 16 H s 198 2.070334 8 C s 314 -1.633028 13 H s 159 -1.373504 6 C s 364 1.227060 18 H s 178 1.162966 7 H s 133 -0.855973 5 C pz 161 0.801519 6 C py 162 -0.608817 6 C pz Vector 42 Occ=0.000000D+00 E= 6.046592D-03 MO Center= 1.5D+00, 1.3D-01, -5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.357440 8 C s 334 2.381354 15 H s 130 -1.783989 5 C s 161 1.789317 6 C py 43 -1.565973 2 C s 354 -1.494844 17 H s 159 -1.414572 6 C s 131 -1.379839 5 C px 133 -1.356926 5 C pz 178 1.362056 7 H s Vector 43 Occ=0.000000D+00 E= 7.752627D-03 MO Center= 6.7D-01, 1.4D-01, -1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.551211 8 C s 178 -2.764108 7 H s 374 1.961145 19 H s 43 1.624939 2 C s 162 1.573078 6 C pz 130 -1.522927 5 C s 200 1.296617 8 C py 324 -1.236520 14 H s 159 -1.148839 6 C s 161 0.984101 6 C py Vector 44 Occ=0.000000D+00 E= 1.951439D-02 MO Center= 6.7D-01, -8.3D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.060312 4 C s 354 2.064151 17 H s 314 -1.899429 13 H s 198 -1.303845 8 C s 159 -1.050192 6 C s 199 -1.038427 8 C px 103 0.815525 4 C py 324 -0.798810 14 H s 43 0.710565 2 C s 132 -0.697077 5 C py Vector 45 Occ=0.000000D+00 E= 3.252892D-02 MO Center= -4.9D-01, 1.1D-02, -7.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -8.925499 6 C s 101 8.157951 4 C s 130 -6.021082 5 C s 198 5.554852 8 C s 324 -3.828079 14 H s 344 3.617964 16 H s 103 -2.693133 4 C py 131 2.487858 5 C px 374 -2.358142 19 H s 102 2.327556 4 C px Vector 46 Occ=0.000000D+00 E= 3.340710D-02 MO Center= 1.1D+00, 2.8D-01, -1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.016211 4 C s 178 3.739268 7 H s 314 -3.213333 13 H s 159 -3.164271 6 C s 160 3.145210 6 C px 43 -2.481604 2 C s 364 -2.396685 18 H s 344 2.378520 16 H s 133 1.729862 5 C pz 161 -1.449473 6 C py Vector 47 Occ=0.000000D+00 E= 3.603490D-02 MO Center= 8.4D-01, 4.5D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.034416 4 C s 198 -5.556756 8 C s 43 -3.819660 2 C s 314 3.499797 13 H s 334 3.147895 15 H s 324 -2.867560 14 H s 103 -2.631582 4 C py 130 2.430883 5 C s 344 -2.405497 16 H s 354 2.322879 17 H s Vector 48 Occ=0.000000D+00 E= 4.669615D-02 MO Center= 1.3D-02, 8.4D-02, 9.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.404167 2 C s 198 5.844551 8 C s 130 -5.384565 5 C s 334 5.061626 15 H s 324 4.611817 14 H s 101 -4.367179 4 C s 103 3.395610 4 C py 344 -3.124495 16 H s 304 -2.878764 12 H s 314 -2.857761 13 H s Vector 49 Occ=0.000000D+00 E= 4.966015D-02 MO Center= -7.6D-01, 5.1D-01, 2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.449323 4 C s 178 -3.990444 7 H s 131 3.248779 5 C px 162 2.952342 6 C pz 344 -2.948956 16 H s 132 -2.776945 5 C py 334 2.333738 15 H s 102 1.929815 4 C px 198 -1.743746 8 C s 200 -1.679544 8 C py Vector 50 Occ=0.000000D+00 E= 5.507247D-02 MO Center= -2.1D-01, 4.8D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.375405 2 C s 198 -4.185426 8 C s 285 3.514380 11 N s 160 -3.011434 6 C px 334 3.020723 15 H s 178 -2.683373 7 H s 131 2.526885 5 C px 200 -2.538253 8 C py 161 -2.412139 6 C py 132 -2.228005 5 C py Vector 51 Occ=0.000000D+00 E= 6.705643D-02 MO Center= 9.2D-02, 3.1D-01, 2.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.937346 2 C s 198 -5.745915 8 C s 178 4.417830 7 H s 101 -4.053757 4 C s 159 3.714768 6 C s 314 3.286969 13 H s 130 3.257455 5 C s 161 -3.161197 6 C py 364 -3.134960 18 H s 334 -2.891442 15 H s Vector 52 Occ=0.000000D+00 E= 7.899070D-02 MO Center= 6.6D-01, -1.8D-01, -4.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.582579 11 N s 101 -4.999185 4 C s 131 -3.823599 5 C px 160 -3.533547 6 C px 178 3.200622 7 H s 324 -2.862382 14 H s 198 -2.561499 8 C s 374 2.240081 19 H s 130 -2.086692 5 C s 200 -1.994566 8 C py Vector 53 Occ=0.000000D+00 E= 8.282595D-02 MO Center= -1.1D+00, 2.9D-01, 3.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.156615 4 C s 43 -10.873213 2 C s 130 4.164183 5 C s 46 3.427302 2 C pz 104 3.313553 4 C pz 162 3.285183 6 C pz 200 -3.248327 8 C py 45 3.128984 2 C py 160 -2.974304 6 C px 198 -2.662636 8 C s Vector 54 Occ=0.000000D+00 E= 9.062766D-02 MO Center= 3.4D-02, -1.5D-01, -5.9D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.485130 4 C s 159 -8.165611 6 C s 43 -7.446302 2 C s 160 -7.403689 6 C px 285 6.081924 11 N s 324 3.760619 14 H s 178 3.692625 7 H s 130 -3.180613 5 C s 314 -2.816402 13 H s 46 2.749134 2 C pz Vector 55 Occ=0.000000D+00 E= 9.490617D-02 MO Center= 1.5D-01, -2.6D-01, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.758655 8 C s 43 9.648445 2 C s 130 -7.851749 5 C s 161 7.707282 6 C py 101 -7.399380 4 C s 104 -5.461805 4 C pz 200 3.680181 8 C py 285 -3.018001 11 N s 199 2.993282 8 C px 324 -2.963623 14 H s Vector 56 Occ=0.000000D+00 E= 9.916790D-02 MO Center= -4.2D-02, 2.7D-01, 1.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.236953 4 C s 159 -6.213588 6 C s 43 4.301035 2 C s 130 -3.786304 5 C s 161 -3.798397 6 C py 102 3.143086 4 C px 131 3.018043 5 C px 200 2.751078 8 C py 72 -2.693451 3 O s 160 1.801645 6 C px Vector 57 Occ=0.000000D+00 E= 1.040920D-01 MO Center= -5.3D-01, 1.9D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.544455 4 C s 159 -9.038784 6 C s 131 8.114828 5 C px 162 5.296934 6 C pz 102 4.516169 4 C px 43 -3.724192 2 C s 201 -3.553726 8 C pz 161 -3.506956 6 C py 46 3.173600 2 C pz 178 -2.493855 7 H s Vector 58 Occ=0.000000D+00 E= 1.095063D-01 MO Center= 5.8D-01, 2.0D-01, -9.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.953049 6 C s 130 15.577481 5 C s 198 -13.947430 8 C s 101 -12.036057 4 C s 160 8.063892 6 C px 285 -7.190237 11 N s 162 -5.462822 6 C pz 199 -5.113586 8 C px 102 -4.788609 4 C px 131 -4.192247 5 C px Vector 59 Occ=0.000000D+00 E= 1.183411D-01 MO Center= -4.9D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.104196 8 C s 43 10.948839 2 C s 161 4.527682 6 C py 314 -4.221034 13 H s 101 -3.899410 4 C s 132 3.898966 5 C py 344 -3.704088 16 H s 133 -3.675777 5 C pz 334 -3.640911 15 H s 200 3.243895 8 C py Vector 60 Occ=0.000000D+00 E= 1.229543D-01 MO Center= 8.6D-01, 3.3D-01, 5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.843629 4 C s 159 -15.612927 6 C s 131 8.674295 5 C px 178 7.420991 7 H s 130 -7.309195 5 C s 43 -4.461940 2 C s 162 -3.563636 6 C pz 102 3.398406 4 C px 304 2.577341 12 H s 133 2.392021 5 C pz Vector 61 Occ=0.000000D+00 E= 1.306283D-01 MO Center= 5.3D-01, 2.4D-02, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.654474 8 C s 43 17.480619 2 C s 104 -8.669798 4 C pz 161 -8.273115 6 C py 159 7.824239 6 C s 131 6.935777 5 C px 101 -6.551831 4 C s 130 5.636932 5 C s 178 -5.500912 7 H s 133 5.030628 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355041D-01 MO Center= -6.1D-01, 9.2D-01, 4.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.915572 8 C s 130 -8.503873 5 C s 178 7.061291 7 H s 159 -5.987127 6 C s 132 5.810142 5 C py 161 5.692316 6 C py 101 -5.339162 4 C s 334 -4.955632 15 H s 102 4.238945 4 C px 43 3.998979 2 C s Vector 63 Occ=0.000000D+00 E= 1.399648D-01 MO Center= 6.4D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.841066 8 C s 159 24.953710 6 C s 130 19.742447 5 C s 101 -18.133718 4 C s 161 -11.063296 6 C py 162 -9.513176 6 C pz 131 -8.507124 5 C px 285 -7.291597 11 N s 133 7.065349 5 C pz 102 -6.778777 4 C px Vector 64 Occ=0.000000D+00 E= 1.438116D-01 MO Center= 3.9D-02, 1.2D-01, -1.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.348087 8 C s 101 21.536111 4 C s 159 -17.684509 6 C s 43 -16.505987 2 C s 130 -11.460873 5 C s 161 7.902640 6 C py 46 6.680686 2 C pz 200 6.632008 8 C py 104 5.366380 4 C pz 344 5.219671 16 H s Vector 65 Occ=0.000000D+00 E= 1.476579D-01 MO Center= -3.8D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.207010 14 H s 101 -7.677992 4 C s 103 7.689206 4 C py 130 -6.379280 5 C s 43 4.391558 2 C s 199 4.203735 8 C px 314 -4.207398 13 H s 344 4.022851 16 H s 198 3.800597 8 C s 162 -3.452755 6 C pz Vector 66 Occ=0.000000D+00 E= 1.511501D-01 MO Center= 9.8D-01, 9.1D-01, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.739794 4 C s 162 7.684893 6 C pz 178 -7.715466 7 H s 43 -7.147550 2 C s 132 -6.742098 5 C py 103 6.664172 4 C py 160 5.589887 6 C px 324 5.585312 14 H s 133 -5.237229 5 C pz 285 -5.251381 11 N s Vector 67 Occ=0.000000D+00 E= 1.615523D-01 MO Center= 4.8D-02, 1.6D-01, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.442805 4 C s 198 8.131611 8 C s 344 7.404897 16 H s 324 -6.836719 14 H s 132 6.512682 5 C py 159 -5.952590 6 C s 160 5.646825 6 C px 133 5.148155 5 C pz 334 -4.937002 15 H s 43 -3.726512 2 C s Vector 68 Occ=0.000000D+00 E= 1.644775D-01 MO Center= -4.2D-02, 4.0D-01, 4.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.827188 2 C s 198 -15.659500 8 C s 102 11.717944 4 C px 161 -8.660627 6 C py 160 8.100082 6 C px 46 -6.768037 2 C pz 159 -6.745765 6 C s 131 6.570523 5 C px 133 5.437959 5 C pz 314 5.336967 13 H s Vector 69 Occ=0.000000D+00 E= 1.684753D-01 MO Center= 1.2D+00, -4.4D-01, -3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.895416 4 C s 159 -20.519229 6 C s 43 -12.308683 2 C s 131 9.022679 5 C px 102 7.358125 4 C px 161 -6.532709 6 C py 198 -6.029523 8 C s 133 4.638217 5 C pz 104 4.112113 4 C pz 132 -4.078643 5 C py Vector 70 Occ=0.000000D+00 E= 1.733328D-01 MO Center= 6.9D-02, 8.9D-01, 6.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.525430 2 C s 130 -23.787755 5 C s 159 -19.317740 6 C s 198 14.235772 8 C s 131 8.488874 5 C px 102 8.319507 4 C px 334 6.789285 15 H s 132 -6.097959 5 C py 46 -5.720694 2 C pz 103 5.514762 4 C py Vector 71 Occ=0.000000D+00 E= 1.804612D-01 MO Center= 9.2D-01, 1.3D-01, -8.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.582781 4 C s 43 -20.208763 2 C s 159 -10.443857 6 C s 132 -9.113711 5 C py 104 8.486354 4 C pz 103 6.998510 4 C py 162 5.230199 6 C pz 334 5.128518 15 H s 46 4.831123 2 C pz 133 -4.417656 5 C pz Vector 72 Occ=0.000000D+00 E= 1.985917D-01 MO Center= 1.9D+00, 6.6D-01, -3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.707473 4 C s 159 -24.572803 6 C s 131 14.538322 5 C px 130 -10.779346 5 C s 102 9.857910 4 C px 178 5.644336 7 H s 198 4.626686 8 C s 132 -4.210150 5 C py 133 3.599872 5 C pz 43 -3.342131 2 C s Vector 73 Occ=0.000000D+00 E= 2.031453D-01 MO Center= 1.1D+00, 5.0D-01, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 44.003817 4 C s 159 -33.046382 6 C s 130 -18.671704 5 C s 198 18.702490 8 C s 131 15.974132 5 C px 162 11.997198 6 C pz 43 -9.643090 2 C s 102 9.371911 4 C px 285 6.998306 11 N s 178 -6.274800 7 H s Vector 74 Occ=0.000000D+00 E= 2.128355D-01 MO Center= 1.1D+00, 2.7D-02, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.218938 4 C s 43 -28.223707 2 C s 198 -26.858259 8 C s 130 12.860546 5 C s 161 -10.698596 6 C py 132 -9.966649 5 C py 162 9.489073 6 C pz 104 8.701485 4 C pz 285 8.611928 11 N s 131 7.448606 5 C px Vector 75 Occ=0.000000D+00 E= 2.187228D-01 MO Center= 1.0D+00, -2.6D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 21.252929 8 C s 101 13.166705 4 C s 285 -9.356035 11 N s 160 7.780950 6 C px 178 -7.210997 7 H s 162 7.124078 6 C pz 155 6.134298 6 C s 200 5.484496 8 C py 159 -5.038977 6 C s 43 -5.006149 2 C s Vector 76 Occ=0.000000D+00 E= 2.268110D-01 MO Center= 4.0D-01, 5.5D-02, 4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.937825 2 C s 198 -7.718250 8 C s 161 -6.962320 6 C py 159 -4.976604 6 C s 162 -4.863652 6 C pz 285 4.248639 11 N s 14 -4.154625 1 O s 199 -4.114849 8 C px 304 -4.125521 12 H s 102 3.872116 4 C px Vector 77 Occ=0.000000D+00 E= 2.341462D-01 MO Center= -3.1D-01, -6.3D-01, 2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.254140 8 C s 130 -10.938557 5 C s 159 -9.137242 6 C s 161 7.233102 6 C py 43 5.980866 2 C s 133 -4.789833 5 C pz 194 -3.663845 8 C s 160 3.292873 6 C px 200 3.148835 8 C py 126 2.584169 5 C s Vector 78 Occ=0.000000D+00 E= 2.420041D-01 MO Center= -1.5D-01, 5.5D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.302091 4 C s 43 -12.665022 2 C s 198 -10.344452 8 C s 104 8.059243 4 C pz 130 7.748093 5 C s 132 -6.943299 5 C py 133 -6.227750 5 C pz 334 4.580566 15 H s 343 -3.807035 16 H s 344 -3.783949 16 H s Vector 79 Occ=0.000000D+00 E= 2.455907D-01 MO Center= -3.8D-01, -7.3D-01, 4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -11.363535 4 C s 43 11.108952 2 C s 159 5.522003 6 C s 39 5.165147 2 C s 194 -4.582784 8 C s 285 4.492084 11 N s 14 -4.453588 1 O s 198 -3.885801 8 C s 131 -2.933625 5 C px 227 2.910875 9 O s Vector 80 Occ=0.000000D+00 E= 2.545277D-01 MO Center= -4.4D-01, 3.4D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.413548 2 C s 198 -13.942818 8 C s 161 -8.712481 6 C py 101 -7.298525 4 C s 285 5.458889 11 N s 104 -4.970406 4 C pz 133 4.612593 5 C pz 103 -4.397676 4 C py 46 -4.212274 2 C pz 131 4.216987 5 C px Vector 81 Occ=0.000000D+00 E= 2.626079D-01 MO Center= 6.3D-03, 9.5D-01, 5.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.392511 2 C s 101 -17.913228 4 C s 104 -9.708372 4 C pz 131 8.604946 5 C px 46 -7.343456 2 C pz 344 -6.640219 16 H s 44 5.927167 2 C px 130 -5.769452 5 C s 14 -5.623615 1 O s 133 -5.389863 5 C pz Vector 82 Occ=0.000000D+00 E= 2.656530D-01 MO Center= 3.3D-01, 4.8D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.777034 6 C s 130 17.083137 5 C s 198 -11.446938 8 C s 101 -9.378904 4 C s 285 -8.943926 11 N s 103 7.431857 4 C py 102 -6.471248 4 C px 43 -6.085251 2 C s 126 -5.352213 5 C s 131 -4.768868 5 C px Vector 83 Occ=0.000000D+00 E= 2.724373D-01 MO Center= 9.1D-01, -7.5D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.265873 6 C s 285 -9.763472 11 N s 101 -9.257544 4 C s 178 -6.230833 7 H s 130 5.816119 5 C s 160 5.328331 6 C px 131 -5.140838 5 C px 133 -4.069224 5 C pz 132 -4.042402 5 C py 198 3.942469 8 C s Vector 84 Occ=0.000000D+00 E= 2.833031D-01 MO Center= 2.6D-01, -6.8D-01, 8.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.539097 4 C s 159 -24.424298 6 C s 43 -19.215401 2 C s 198 15.083301 8 C s 130 -11.234662 5 C s 162 8.716416 6 C pz 104 8.569010 4 C pz 161 8.241795 6 C py 131 6.627595 5 C px 285 6.564170 11 N s Vector 85 Occ=0.000000D+00 E= 2.914788D-01 MO Center= 3.2D-01, -2.5D-01, -7.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.159536 8 C s 159 -24.019197 6 C s 130 -19.817695 5 C s 101 19.498610 4 C s 285 13.666718 11 N s 162 12.165372 6 C pz 160 -10.010799 6 C px 43 -8.249463 2 C s 161 7.957706 6 C py 178 -7.622768 7 H s Vector 86 Occ=0.000000D+00 E= 2.948807D-01 MO Center= -3.2D-01, 5.1D-02, 5.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.142687 4 C s 159 -33.334578 6 C s 198 22.411772 8 C s 130 -18.980099 5 C s 43 -11.401598 2 C s 131 6.692703 5 C px 285 6.502085 11 N s 200 6.268746 8 C py 102 5.603555 4 C px 161 4.534039 6 C py Vector 87 Occ=0.000000D+00 E= 3.009855D-01 MO Center= -1.7D-01, -4.5D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.452287 4 C s 43 -12.812175 2 C s 160 -8.574897 6 C px 285 8.016528 11 N s 103 7.188244 4 C py 159 -6.441639 6 C s 324 5.871811 14 H s 132 -5.603494 5 C py 162 5.517011 6 C pz 131 5.328534 5 C px Vector 88 Occ=0.000000D+00 E= 3.071021D-01 MO Center= 4.9D-01, -1.1D+00, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.890955 11 N s 131 -4.225485 5 C px 101 -4.179798 4 C s 200 -4.092789 8 C py 198 -3.910760 8 C s 353 -3.757002 17 H s 43 3.647088 2 C s 363 -3.354504 18 H s 103 -3.059748 4 C py 159 2.692980 6 C s Vector 89 Occ=0.000000D+00 E= 3.111489D-01 MO Center= -3.2D-01, -5.8D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.981085 4 C s 159 -12.805784 6 C s 198 11.412240 8 C s 43 -7.251939 2 C s 160 6.468719 6 C px 161 6.117019 6 C py 103 -6.011746 4 C py 130 -5.656336 5 C s 285 -5.603589 11 N s 303 5.245783 12 H s Vector 90 Occ=0.000000D+00 E= 3.158487D-01 MO Center= -1.0D+00, -1.5D-01, 5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.279396 4 C s 43 -8.921216 2 C s 159 -8.695302 6 C s 160 7.510860 6 C px 198 4.629723 8 C s 130 -4.457945 5 C s 14 3.867093 1 O s 324 -3.712307 14 H s 39 -3.649013 2 C s 304 3.626476 12 H s Vector 91 Occ=0.000000D+00 E= 3.226348D-01 MO Center= -2.3D-01, -3.9D-01, -1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.689927 4 C s 162 8.272225 6 C pz 198 -8.103646 8 C s 43 -6.424537 2 C s 159 -6.363457 6 C s 161 -4.530628 6 C py 324 -4.432576 14 H s 178 -4.128350 7 H s 256 4.104762 10 O s 103 -3.873433 4 C py Vector 92 Occ=0.000000D+00 E= 3.285767D-01 MO Center= -2.9D-01, 1.9D-01, 4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.793998 4 C s 43 -21.596537 2 C s 159 -13.014086 6 C s 162 10.472784 6 C pz 160 -9.124494 6 C px 198 7.521410 8 C s 303 7.039836 12 H s 131 5.690769 5 C px 14 -4.623119 1 O s 256 4.391741 10 O s Vector 93 Occ=0.000000D+00 E= 3.314334D-01 MO Center= -1.4D-01, 1.1D+00, 3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.291410 4 C s 43 -15.270089 2 C s 159 -7.687253 6 C s 178 4.771773 7 H s 103 -4.734110 4 C py 130 4.744682 5 C s 104 4.613368 4 C pz 256 -4.456891 10 O s 46 4.306329 2 C pz 39 -4.116975 2 C s Vector 94 Occ=0.000000D+00 E= 3.410612D-01 MO Center= -8.4D-01, -5.5D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.892819 8 C s 43 -8.337410 2 C s 103 8.102438 4 C py 161 8.035420 6 C py 102 -6.954611 4 C px 314 -6.455016 13 H s 101 -5.862387 4 C s 160 -4.810659 6 C px 131 -4.368161 5 C px 201 4.229048 8 C pz Vector 95 Occ=0.000000D+00 E= 3.425955D-01 MO Center= -7.8D-01, -2.3D-01, 4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.403099 4 C s 159 -18.074303 6 C s 198 18.040959 8 C s 130 -10.501043 5 C s 160 7.297553 6 C px 285 -6.327165 11 N s 161 5.852821 6 C py 102 4.150149 4 C px 256 -3.824113 10 O s 162 3.450014 6 C pz Vector 96 Occ=0.000000D+00 E= 3.567195D-01 MO Center= -8.7D-01, 9.5D-01, 3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.324904 11 N s 43 6.516394 2 C s 178 6.061668 7 H s 101 6.023686 4 C s 162 -5.597291 6 C pz 46 -5.303155 2 C pz 160 -5.055296 6 C px 131 4.948341 5 C px 102 4.862735 4 C px 227 -4.367483 9 O s Vector 97 Occ=0.000000D+00 E= 3.655788D-01 MO Center= -8.6D-01, 5.5D-01, 9.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.937589 2 C s 285 13.421999 11 N s 101 -12.050542 4 C s 130 -5.843210 5 C s 160 -5.764220 6 C px 104 -5.091229 4 C pz 103 4.359936 4 C py 303 4.098763 12 H s 72 -3.573501 3 O s 353 -3.513155 17 H s Vector 98 Occ=0.000000D+00 E= 3.778800D-01 MO Center= -1.2D-01, 7.4D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.924208 5 C s 198 -26.769506 8 C s 159 23.268090 6 C s 43 -19.470375 2 C s 101 17.905924 4 C s 161 -9.468306 6 C py 285 -7.568609 11 N s 178 -6.939446 7 H s 46 6.802527 2 C pz 177 -6.551820 7 H s Vector 99 Occ=0.000000D+00 E= 3.839096D-01 MO Center= -3.2D-01, 1.1D+00, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.271561 2 C s 130 -11.905264 5 C s 159 -11.367194 6 C s 72 -7.106646 3 O s 102 5.699214 4 C px 131 5.346370 5 C px 285 -5.351825 11 N s 198 5.295908 8 C s 46 -4.515865 2 C pz 324 4.422949 14 H s Vector 100 Occ=0.000000D+00 E= 3.939052D-01 MO Center= 6.4D-01, -6.0D-01, -7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.952847 4 C s 159 -24.697410 6 C s 256 14.572002 10 O s 198 -14.159520 8 C s 131 12.580891 5 C px 102 10.508650 4 C px 285 10.384441 11 N s 162 8.788859 6 C pz 132 -7.884085 5 C py 130 -7.840501 5 C s Vector 101 Occ=0.000000D+00 E= 4.033293D-01 MO Center= -5.1D-01, -6.3D-01, -7.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.941483 4 C s 159 -18.033390 6 C s 130 -11.293222 5 C s 285 10.828935 11 N s 162 9.229499 6 C pz 256 8.551284 10 O s 43 -7.446123 2 C s 132 -7.034878 5 C py 131 6.989994 5 C px 353 -5.706539 17 H s Vector 102 Occ=0.000000D+00 E= 4.135316D-01 MO Center= -7.1D-02, -2.6D-01, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.123331 4 C s 159 -20.701213 6 C s 198 -15.204431 8 C s 285 14.326513 11 N s 131 11.533602 5 C px 43 10.533400 2 C s 102 10.247850 4 C px 14 -10.121162 1 O s 161 -8.818831 6 C py 130 -7.657690 5 C s Vector 103 Occ=0.000000D+00 E= 4.225466D-01 MO Center= -3.6D-01, -2.0D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -25.030218 4 C s 43 24.868642 2 C s 14 -13.996574 1 O s 159 9.156955 6 C s 303 8.530146 12 H s 39 7.445932 2 C s 227 -5.442665 9 O s 285 -5.463610 11 N s 198 4.449164 8 C s 45 -4.199271 2 C py Vector 104 Occ=0.000000D+00 E= 4.349510D-01 MO Center= -2.4D-01, 3.0D-01, 1.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.813068 4 C s 159 -11.981478 6 C s 14 -6.202008 1 O s 102 5.374388 4 C px 130 -5.307806 5 C s 131 4.922527 5 C px 126 -4.624897 5 C s 132 -4.625206 5 C py 285 4.612317 11 N s 160 -2.652662 6 C px Vector 105 Occ=0.000000D+00 E= 4.506390D-01 MO Center= 2.1D-01, -5.5D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.966358 4 C s 285 8.832272 11 N s 256 -5.863990 10 O s 162 5.218638 6 C pz 39 4.882083 2 C s 160 -4.841058 6 C px 303 -4.448472 12 H s 159 -4.350818 6 C s 43 -4.239834 2 C s 199 4.019271 8 C px Vector 106 Occ=0.000000D+00 E= 4.652591D-01 MO Center= -5.0D-01, 4.0D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.861705 2 C s 14 -7.882649 1 O s 198 -7.753250 8 C s 285 -6.921364 11 N s 101 -6.423105 4 C s 39 6.108320 2 C s 103 5.873033 4 C py 227 5.419263 9 O s 132 -5.152508 5 C py 160 4.698886 6 C px Vector 107 Occ=0.000000D+00 E= 4.692304D-01 MO Center= -1.7D-01, 3.5D-01, -3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 31.547890 8 C s 159 -23.581092 6 C s 130 -20.907140 5 C s 101 14.492896 4 C s 97 10.329124 4 C s 200 7.721307 8 C py 43 6.874705 2 C s 131 6.659791 5 C px 161 6.571764 6 C py 227 -6.230459 9 O s Vector 108 Occ=0.000000D+00 E= 4.769419D-01 MO Center= 9.2D-01, 1.5D-01, -5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.804890 8 C s 256 -6.168169 10 O s 194 5.684460 8 C s 101 -5.404166 4 C s 285 -4.779107 11 N s 126 4.665109 5 C s 155 4.657851 6 C s 161 4.343985 6 C py 200 4.285115 8 C py 227 -4.173393 9 O s Vector 109 Occ=0.000000D+00 E= 4.959621D-01 MO Center= -8.7D-01, 9.6D-01, 2.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.758541 3 O s 39 -5.699064 2 C s 43 -5.673517 2 C s 101 -4.727992 4 C s 103 4.609037 4 C py 133 -4.208636 5 C pz 155 4.116054 6 C s 41 -3.458295 2 C py 159 3.223547 6 C s 344 -3.138630 16 H s Vector 110 Occ=0.000000D+00 E= 5.036749D-01 MO Center= 6.0D-03, 9.8D-01, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.629693 2 C s 155 9.671171 6 C s 194 -7.222372 8 C s 133 -5.873696 5 C pz 39 5.677504 2 C s 14 -5.256544 1 O s 344 -4.405962 16 H s 72 -3.667283 3 O s 131 3.446793 5 C px 162 3.461610 6 C pz center of mass -------------- x = -0.04743179 y = -0.02586533 z = 0.03772617 moments of inertia (a.u.) ------------------ 1481.908657801110 517.828828505910 420.875601798957 517.828828505910 1524.609935882690 -318.477970282457 420.875601798957 -318.477970282457 2191.404003500281 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.111687 -0.107120 -0.107120 2.325927 1 0 1 0 0.132272 -0.457399 -0.457399 1.047070 1 0 0 1 -1.022575 -0.131986 -0.131986 -0.758603 2 2 0 0 -40.131141 -327.185878 -327.185878 614.240616 2 1 1 0 3.751898 133.038401 133.038401 -262.324904 2 1 0 1 5.493591 108.962944 108.962944 -212.432297 2 0 2 0 -54.079498 -306.699862 -306.699862 559.320226 2 0 1 1 -6.621277 -79.154197 -79.154197 151.687117 2 0 0 2 -46.734090 -134.731703 -134.731703 222.729317 Line search: step= 1.00 grad=-9.2D-06 hess= 1.7D-06 energy= -551.617344 mode=downhill new step= 2.65 predicted energy= -551.617349 -------- Step 11 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.72100493 0.13260841 1.45718668 2 C 6.0000 -1.51891245 1.24960593 0.74879983 3 O 8.0000 -1.64063602 2.33239400 1.24670923 4 C 6.0000 -1.07920767 1.05953843 -0.69402545 5 C 6.0000 0.44949607 1.00557839 -0.79116614 6 C 6.0000 1.12850862 -0.10567681 0.02687286 7 H 1.0000 0.87401287 0.01760161 1.08087584 8 C 6.0000 0.57016257 -1.46428084 -0.40108755 9 O 8.0000 -0.53015086 -1.84415763 -0.08498019 10 O 8.0000 1.36462251 -2.17851977 -1.17716304 11 N 7.0000 2.57340456 -0.08155670 -0.21098160 12 H 1.0000 -1.48134463 -0.65721019 0.93606630 13 H 1.0000 -1.42826952 1.92614586 -1.24947041 14 H 1.0000 -1.52844759 0.16584875 -1.12204092 15 H 1.0000 0.85462661 1.95628237 -0.43984411 16 H 1.0000 0.74036180 0.89035907 -1.83786756 17 H 1.0000 2.20363977 -1.67662385 -1.23506210 18 H 1.0000 3.09723652 -0.29884747 0.62656197 19 H 1.0000 2.87867226 0.82554928 -0.53770331 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 573.0742868714 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.4703414745 1.1062441539 -0.7274931735 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.12446E-06 Largest S eigenvalue : 6.12446E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.12D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 672.4 Time prior to 1st pass: 672.4 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6171823566 -1.12D+03 1.45D-04 9.26D-04 678.3 d= 0,ls=0.0,diis 2 -551.6173402345 -1.58D-04 1.99D-05 3.07D-05 684.2 d= 0,ls=0.0,diis 3 -551.6173481598 -7.93D-06 8.72D-06 4.22D-06 690.1 d= 0,ls=0.0,diis 4 -551.6173485097 -3.50D-07 4.18D-06 5.88D-06 696.0 Total DFT energy = -551.617348509651 One electron energy = -1889.278531612550 Coulomb energy = 836.251421708382 Exchange-Corr. energy = -71.664525476908 Nuclear repulsion energy = 573.074286871424 Numeric. integr. density = 78.000045505714 Total iterative time = 23.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.057028D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566408 4 C s 89 0.453239 4 C s Vector 11 Occ=2.000000D+00 E=-1.263719D+00 MO Center= 8.0D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.395968 10 O s 219 0.252462 9 O s 252 0.244453 10 O s 190 0.229145 8 C s Vector 12 Occ=2.000000D+00 E=-1.226468D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.389571 1 O s 64 0.264345 3 O s 10 0.234277 1 O s 35 0.233456 2 C s 68 0.155506 3 O s Vector 13 Occ=2.000000D+00 E=-1.174892D+00 MO Center= 2.8D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.402752 9 O s 248 -0.309336 10 O s 223 0.297580 9 O s 252 -0.201956 10 O s Vector 14 Occ=2.000000D+00 E=-1.138886D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394391 3 O s 6 -0.331157 1 O s 68 0.270594 3 O s 10 -0.214970 1 O s Vector 15 Occ=2.000000D+00 E=-1.052665D+00 MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419450 11 N s 281 0.227569 11 N s 151 0.223037 6 C s Vector 16 Occ=2.000000D+00 E=-9.240013D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304671 5 C s 93 0.265996 4 C s 277 -0.174058 11 N s Vector 17 Occ=2.000000D+00 E=-8.337344D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288933 6 C s 93 0.262924 4 C s 190 -0.161855 8 C s 277 0.162210 11 N s Vector 18 Occ=2.000000D+00 E=-7.587799D-01 MO Center= 2.2D-01, 3.6D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.299132 5 C s 190 -0.201267 8 C s 93 -0.167788 4 C s 35 -0.163940 2 C s Vector 19 Occ=2.000000D+00 E=-7.211555D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259891 10 O px 190 -0.194370 8 C s 245 0.174852 10 O px 253 0.165356 10 O px 155 0.154073 6 C s Vector 20 Occ=2.000000D+00 E=-6.953612D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284536 1 O py 35 0.250283 2 C s 4 0.191410 1 O py 12 0.175511 1 O py Vector 21 Occ=2.000000D+00 E=-6.435798D-01 MO Center= 6.7D-01, -2.4D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.154733 8 C s Vector 22 Occ=2.000000D+00 E=-6.233905D-01 MO Center= 1.4D+00, 7.2D-02, -4.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.170268 11 N pz 362 0.161821 18 H s Vector 23 Occ=2.000000D+00 E=-6.027985D-01 MO Center= 8.6D-01, -3.5D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.183332 11 N px 152 0.168498 6 C px Vector 24 Occ=2.000000D+00 E=-5.914101D-01 MO Center= -3.0D-01, 3.3D-01, -2.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.171724 2 C s Vector 25 Occ=2.000000D+00 E=-5.773253D-01 MO Center= 1.6D-01, -5.8D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.203124 9 O px 101 0.155876 4 C s 224 0.151985 9 O px Vector 26 Occ=2.000000D+00 E=-5.533561D-01 MO Center= 4.2D-01, -6.9D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176538 10 O pz 191 0.170809 8 C px Vector 27 Occ=2.000000D+00 E=-5.422234D-01 MO Center= -7.9D-01, 4.6D-01, 4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.245174 4 C s 9 -0.186076 1 O pz 66 0.160011 3 O py 43 -0.153480 2 C s 159 -0.150951 6 C s Vector 28 Occ=2.000000D+00 E=-5.319285D-01 MO Center= -5.4D-01, 7.0D-01, 4.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.226922 4 C s 159 -0.173908 6 C s 36 -0.162036 2 C px Vector 29 Occ=2.000000D+00 E=-5.218696D-01 MO Center= -2.8D-01, 5.5D-01, 4.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171327 10 O py Vector 30 Occ=2.000000D+00 E=-4.939354D-01 MO Center= -3.7D-02, -2.0D-01, -3.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.173998 5 C s 159 0.153862 6 C s Vector 31 Occ=2.000000D+00 E=-4.791025D-01 MO Center= -1.7D-01, -8.9D-03, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.247158 6 C s 130 0.240910 5 C s 198 -0.217314 8 C s 250 0.176148 10 O py Vector 32 Occ=2.000000D+00 E=-4.633163D-01 MO Center= 2.9D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.173260 8 C s Vector 33 Occ=2.000000D+00 E=-4.487552D-01 MO Center= -1.4D-01, 5.4D-01, -1.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.217805 5 C px 94 0.206533 4 C px 127 -0.179760 5 C px Vector 34 Occ=2.000000D+00 E=-4.302872D-01 MO Center= -7.5D-01, 6.8D-01, 5.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203060 1 O pz 13 0.163812 1 O pz Vector 35 Occ=2.000000D+00 E=-4.174909D-01 MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.354557 4 C s 159 -0.325437 6 C s 222 -0.250419 9 O pz 251 0.227581 10 O pz 226 -0.225720 9 O pz 255 0.213440 10 O pz 130 -0.204220 5 C s 218 -0.167596 9 O pz 155 -0.151556 6 C s 247 0.152047 10 O pz Vector 36 Occ=2.000000D+00 E=-4.006080D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.197312 9 O py 280 0.195754 11 N pz 225 0.190136 9 O py 284 0.190650 11 N pz 283 0.168771 11 N py 279 0.159094 11 N py 281 -0.151643 11 N s Vector 37 Occ=2.000000D+00 E=-3.883193D-01 MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286545 3 O px 7 0.261884 1 O px 11 0.256750 1 O px 69 -0.251168 3 O px 61 -0.191535 3 O px 3 0.176154 1 O px Vector 38 Occ=2.000000D+00 E=-3.618008D-01 MO Center= 8.9D-01, -6.9D-01, -1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.221398 9 O py 225 0.219046 9 O py 281 0.180940 11 N s 155 0.171624 6 C s 279 -0.167398 11 N py 283 -0.168192 11 N py 280 -0.157194 11 N pz 284 -0.156481 11 N pz 217 0.151253 9 O py Vector 39 Occ=2.000000D+00 E=-3.477312D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.449237 4 C s 67 -0.342760 3 O pz 71 -0.315954 3 O pz 159 -0.280818 6 C s 63 -0.232983 3 O pz 43 -0.198255 2 C s Vector 40 Occ=0.000000D+00 E=-2.273885D-02 MO Center= 3.3D+00, 4.7D-01, 3.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.845696 2 C s 159 1.733210 6 C s 160 1.391607 6 C px 364 -1.182386 18 H s 130 1.147918 5 C s 374 -1.050434 19 H s 198 0.867092 8 C s 344 -0.790440 16 H s 334 -0.712704 15 H s 101 -0.661863 4 C s Vector 41 Occ=0.000000D+00 E=-3.404421D-03 MO Center= 9.0D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.452988 4 C s 344 -2.294980 16 H s 198 2.119817 8 C s 314 -1.646127 13 H s 159 -1.376193 6 C s 364 1.223448 18 H s 178 1.158195 7 H s 133 -0.854442 5 C pz 161 0.814667 6 C py 162 -0.609671 6 C pz Vector 42 Occ=0.000000D+00 E= 6.072799D-03 MO Center= 1.5D+00, 1.2D-01, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.449622 8 C s 334 2.393593 15 H s 130 -1.795976 5 C s 161 1.804569 6 C py 43 -1.486933 2 C s 354 -1.478916 17 H s 159 -1.410705 6 C s 131 -1.402886 5 C px 133 -1.395677 5 C pz 344 -1.288641 16 H s Vector 43 Occ=0.000000D+00 E= 7.872700D-03 MO Center= 6.5D-01, 1.6D-01, -8.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.331095 8 C s 178 -2.849646 7 H s 374 1.936342 19 H s 43 1.755829 2 C s 162 1.609529 6 C pz 130 -1.418399 5 C s 200 1.259760 8 C py 324 -1.180985 14 H s 159 -1.074829 6 C s 101 0.995362 4 C s Vector 44 Occ=0.000000D+00 E= 1.956942D-02 MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.143348 4 C s 354 2.074901 17 H s 314 -1.869271 13 H s 198 -1.336420 8 C s 159 -1.131659 6 C s 199 -1.028434 8 C px 324 -0.800144 14 H s 103 0.792265 4 C py 132 -0.700819 5 C py 131 0.682073 5 C px Vector 45 Occ=0.000000D+00 E= 3.246477D-02 MO Center= -5.0D-01, 2.7D-02, -7.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.745512 6 C s 101 -7.773380 4 C s 130 5.926854 5 C s 198 -5.559528 8 C s 324 3.854108 14 H s 344 -3.447348 16 H s 103 2.784771 4 C py 314 -2.514794 13 H s 131 -2.431618 5 C px 374 2.360289 19 H s Vector 46 Occ=0.000000D+00 E= 3.336805D-02 MO Center= 1.2D+00, 2.7D-01, -2.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.394995 4 C s 178 3.852815 7 H s 159 -3.645904 6 C s 160 3.266504 6 C px 314 -3.069949 13 H s 344 2.580457 16 H s 43 -2.343280 2 C s 364 -2.333035 18 H s 133 1.845844 5 C pz 161 -1.492246 6 C py Vector 47 Occ=0.000000D+00 E= 3.617493D-02 MO Center= 8.3D-01, 4.5D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.943408 4 C s 198 -5.538931 8 C s 43 -3.806874 2 C s 314 3.497700 13 H s 334 3.156370 15 H s 324 -2.844624 14 H s 103 -2.617468 4 C py 130 2.505666 5 C s 344 -2.459849 16 H s 354 2.318080 17 H s Vector 48 Occ=0.000000D+00 E= 4.686363D-02 MO Center= -2.4D-02, 4.7D-02, 1.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.451951 2 C s 198 5.905668 8 C s 130 -5.427783 5 C s 334 4.983373 15 H s 324 4.600813 14 H s 101 -4.548840 4 C s 103 3.337301 4 C py 344 -3.096435 16 H s 304 -2.939456 12 H s 314 -2.793276 13 H s Vector 49 Occ=0.000000D+00 E= 4.950677D-02 MO Center= -7.4D-01, 5.3D-01, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.272025 4 C s 178 -4.042299 7 H s 131 3.224151 5 C px 344 -3.044820 16 H s 162 3.004809 6 C pz 132 -2.856923 5 C py 334 2.492879 15 H s 102 1.922875 4 C px 200 -1.644003 8 C py 304 1.610105 12 H s Vector 50 Occ=0.000000D+00 E= 5.500996D-02 MO Center= -2.0D-01, 4.9D-01, 3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.396254 2 C s 198 -4.090834 8 C s 285 3.477703 11 N s 334 3.027162 15 H s 160 -2.989872 6 C px 178 -2.708843 7 H s 200 -2.512087 8 C py 131 2.486445 5 C px 161 -2.352325 6 C py 132 -2.208405 5 C py Vector 51 Occ=0.000000D+00 E= 6.708746D-02 MO Center= 1.0D-01, 3.2D-01, 2.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -5.961317 8 C s 43 5.871968 2 C s 178 4.461718 7 H s 101 -3.942060 4 C s 159 3.744472 6 C s 314 3.330735 13 H s 130 3.290205 5 C s 161 -3.247645 6 C py 364 -3.133349 18 H s 334 -2.974881 15 H s Vector 52 Occ=0.000000D+00 E= 7.898335D-02 MO Center= 6.6D-01, -1.8D-01, -4.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.536220 11 N s 101 -5.167620 4 C s 131 -3.869076 5 C px 160 -3.480236 6 C px 178 3.151945 7 H s 324 -2.883058 14 H s 198 -2.638766 8 C s 374 2.206388 19 H s 130 -2.046052 5 C s 200 -1.996540 8 C py Vector 53 Occ=0.000000D+00 E= 8.277759D-02 MO Center= -1.1D+00, 2.9D-01, 3.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.155212 4 C s 43 -10.966143 2 C s 130 4.183218 5 C s 46 3.470946 2 C pz 104 3.297353 4 C pz 162 3.281944 6 C pz 200 -3.237838 8 C py 45 3.122777 2 C py 160 -3.061312 6 C px 198 -2.597881 8 C s Vector 54 Occ=0.000000D+00 E= 9.065065D-02 MO Center= 5.2D-02, -1.4D-01, -5.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.500762 4 C s 159 -8.227323 6 C s 43 -7.618078 2 C s 160 -7.429069 6 C px 285 6.173673 11 N s 324 3.813451 14 H s 178 3.750482 7 H s 130 -3.103009 5 C s 314 -2.801208 13 H s 46 2.764151 2 C pz Vector 55 Occ=0.000000D+00 E= 9.480098D-02 MO Center= 1.4D-01, -2.6D-01, -5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.790694 8 C s 43 9.504796 2 C s 130 -7.942485 5 C s 161 7.747796 6 C py 101 -7.192335 4 C s 104 -5.443174 4 C pz 200 3.700316 8 C py 159 -3.054646 6 C s 199 3.028907 8 C px 285 -2.921701 11 N s Vector 56 Occ=0.000000D+00 E= 9.926895D-02 MO Center= -4.9D-02, 2.8D-01, 2.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.292144 4 C s 159 -6.205764 6 C s 43 4.302744 2 C s 161 -3.812888 6 C py 130 -3.703895 5 C s 102 3.137245 4 C px 131 3.053467 5 C px 72 -2.713506 3 O s 200 2.719806 8 C py 160 1.798229 6 C px Vector 57 Occ=0.000000D+00 E= 1.041247D-01 MO Center= -5.3D-01, 1.8D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.459325 4 C s 159 -9.104448 6 C s 131 8.125157 5 C px 162 5.386257 6 C pz 102 4.547065 4 C px 43 -3.643666 2 C s 201 -3.602693 8 C pz 161 -3.568018 6 C py 46 3.142306 2 C pz 178 -2.534847 7 H s Vector 58 Occ=0.000000D+00 E= 1.095830D-01 MO Center= 5.8D-01, 2.1D-01, -9.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.099187 6 C s 130 15.585333 5 C s 198 -14.054264 8 C s 101 -12.014737 4 C s 160 8.026470 6 C px 285 -7.205361 11 N s 162 -5.498836 6 C pz 199 -5.078614 8 C px 102 -4.799654 4 C px 131 -4.197564 5 C px Vector 59 Occ=0.000000D+00 E= 1.183757D-01 MO Center= -4.9D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.188480 8 C s 43 10.737238 2 C s 161 4.549943 6 C py 314 -4.211549 13 H s 132 3.927293 5 C py 101 -3.778308 4 C s 133 -3.688300 5 C pz 344 -3.686028 16 H s 334 -3.660178 15 H s 200 3.275042 8 C py Vector 60 Occ=0.000000D+00 E= 1.231157D-01 MO Center= 8.6D-01, 3.2D-01, 5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.962696 4 C s 159 -15.658894 6 C s 131 8.651886 5 C px 178 7.447756 7 H s 130 -7.128961 5 C s 43 -4.749112 2 C s 162 -3.544597 6 C pz 102 3.362277 4 C px 304 2.570107 12 H s 133 2.446615 5 C pz Vector 61 Occ=0.000000D+00 E= 1.305900D-01 MO Center= 5.3D-01, 2.8D-02, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.406093 2 C s 198 -17.483314 8 C s 104 -8.641068 4 C pz 161 -8.152449 6 C py 159 7.822782 6 C s 131 6.915581 5 C px 101 -6.378733 4 C s 178 -5.567595 7 H s 130 5.502259 5 C s 133 4.993005 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355581D-01 MO Center= -6.2D-01, 9.2D-01, 4.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.701444 8 C s 130 -8.420488 5 C s 178 6.979662 7 H s 159 -5.900377 6 C s 132 5.729429 5 C py 161 5.601242 6 C py 101 -5.311287 4 C s 334 -4.883246 15 H s 102 4.243894 4 C px 43 3.988768 2 C s Vector 63 Occ=0.000000D+00 E= 1.399456D-01 MO Center= 6.9D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.511832 8 C s 159 24.923320 6 C s 130 19.485473 5 C s 101 -18.000022 4 C s 161 -10.887515 6 C py 162 -9.479645 6 C pz 131 -8.546880 5 C px 285 -7.263677 11 N s 133 6.932179 5 C pz 102 -6.817145 4 C px Vector 64 Occ=0.000000D+00 E= 1.437835D-01 MO Center= 4.2D-02, 1.4D-01, -1.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.586980 8 C s 101 21.549701 4 C s 159 -18.112109 6 C s 43 -16.479573 2 C s 130 -11.621618 5 C s 161 8.010131 6 C py 46 6.673929 2 C pz 200 6.648671 8 C py 104 5.430355 4 C pz 344 5.241112 16 H s Vector 65 Occ=0.000000D+00 E= 1.476122D-01 MO Center= -4.2D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.327566 14 H s 101 -7.904177 4 C s 103 7.891734 4 C py 130 -5.977067 5 C s 43 4.450319 2 C s 314 -4.420660 13 H s 199 4.161564 8 C px 344 3.924558 16 H s 162 -3.422658 6 C pz 334 -3.233205 15 H s Vector 66 Occ=0.000000D+00 E= 1.512310D-01 MO Center= 1.0D+00, 9.1D-01, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.811637 4 C s 178 -7.796542 7 H s 162 7.714791 6 C pz 43 -7.231605 2 C s 132 -6.718646 5 C py 103 6.488128 4 C py 160 5.754476 6 C px 285 -5.360807 11 N s 324 5.303645 14 H s 133 -5.215120 5 C pz Vector 67 Occ=0.000000D+00 E= 1.615795D-01 MO Center= 2.5D-02, 1.8D-01, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.615477 4 C s 198 8.114155 8 C s 344 7.522445 16 H s 324 -6.951513 14 H s 132 6.633056 5 C py 159 -5.933789 6 C s 160 5.486709 6 C px 133 5.215292 5 C pz 334 -4.977623 15 H s 43 -4.163126 2 C s Vector 68 Occ=0.000000D+00 E= 1.647622D-01 MO Center= -6.1D-02, 3.9D-01, 4.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.055035 2 C s 198 -15.911200 8 C s 102 11.810519 4 C px 161 -8.904236 6 C py 160 8.268074 6 C px 159 -6.968490 6 C s 46 -6.841889 2 C pz 131 6.683051 5 C px 133 5.686724 5 C pz 314 5.321487 13 H s Vector 69 Occ=0.000000D+00 E= 1.684624D-01 MO Center= 1.3D+00, -4.6D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.642045 4 C s 159 -20.230002 6 C s 43 -13.072979 2 C s 131 8.761472 5 C px 102 7.057256 4 C px 161 -6.284992 6 C py 198 -5.823470 8 C s 133 4.488436 5 C pz 104 4.291904 4 C pz 132 -4.078637 5 C py Vector 70 Occ=0.000000D+00 E= 1.735907D-01 MO Center= 7.2D-02, 8.6D-01, 8.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.778218 2 C s 130 -24.002028 5 C s 159 -19.457539 6 C s 198 14.467154 8 C s 131 8.520207 5 C px 102 8.383063 4 C px 334 6.629957 15 H s 132 -5.849747 5 C py 46 -5.794212 2 C pz 324 5.363065 14 H s Vector 71 Occ=0.000000D+00 E= 1.805119D-01 MO Center= 9.5D-01, 1.5D-01, -8.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.026880 4 C s 43 -19.058751 2 C s 159 -11.787874 6 C s 132 -9.407000 5 C py 104 8.212558 4 C pz 103 7.183028 4 C py 162 5.423004 6 C pz 334 5.291764 15 H s 131 4.914516 5 C px 46 4.572559 2 C pz Vector 72 Occ=0.000000D+00 E= 1.984852D-01 MO Center= 1.8D+00, 6.7D-01, -3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.620270 4 C s 159 -25.032511 6 C s 131 14.530016 5 C px 130 -11.098874 5 C s 102 9.871990 4 C px 178 5.682573 7 H s 198 5.418670 8 C s 132 -3.937808 5 C py 133 3.707956 5 C pz 334 -3.233039 15 H s Vector 73 Occ=0.000000D+00 E= 2.030018D-01 MO Center= 1.1D+00, 4.8D-01, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.335776 4 C s 159 -32.871808 6 C s 198 19.137333 8 C s 130 -18.451842 5 C s 131 15.627871 5 C px 162 12.160102 6 C pz 43 -9.658869 2 C s 102 9.132831 4 C px 285 7.037542 11 N s 178 -6.487788 7 H s Vector 74 Occ=0.000000D+00 E= 2.130084D-01 MO Center= 1.1D+00, 3.5D-02, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.624358 4 C s 43 -28.132587 2 C s 198 -26.685403 8 C s 130 12.679336 5 C s 161 -10.539573 6 C py 132 -10.055546 5 C py 162 9.492329 6 C pz 104 8.624830 4 C pz 285 8.656404 11 N s 131 7.801271 5 C px Vector 75 Occ=0.000000D+00 E= 2.188031D-01 MO Center= 9.7D-01, -2.6D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 21.176589 8 C s 101 12.806412 4 C s 285 -9.337432 11 N s 160 7.789101 6 C px 178 -7.126691 7 H s 162 6.977679 6 C pz 155 6.111934 6 C s 200 5.498426 8 C py 43 -4.935481 2 C s 159 -4.875130 6 C s Vector 76 Occ=0.000000D+00 E= 2.266086D-01 MO Center= 4.1D-01, 6.3D-02, 3.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.831482 2 C s 198 -7.563299 8 C s 161 -6.779485 6 C py 159 -5.215025 6 C s 162 -4.822465 6 C pz 285 4.258533 11 N s 14 -4.171727 1 O s 199 -4.076360 8 C px 304 -4.061919 12 H s 101 3.913290 4 C s Vector 77 Occ=0.000000D+00 E= 2.338567D-01 MO Center= -3.1D-01, -6.5D-01, 2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.421922 8 C s 130 -10.892821 5 C s 159 -9.060870 6 C s 161 7.327404 6 C py 43 5.871518 2 C s 133 -4.753493 5 C pz 194 -3.722368 8 C s 160 3.355978 6 C px 200 3.180157 8 C py 126 2.565088 5 C s Vector 78 Occ=0.000000D+00 E= 2.419004D-01 MO Center= -1.6D-01, 5.5D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.623535 4 C s 43 -13.293360 2 C s 198 -10.459947 8 C s 104 8.243483 4 C pz 130 7.960166 5 C s 132 -6.951342 5 C py 133 -6.128161 5 C pz 334 4.566888 15 H s 343 -3.779357 16 H s 344 -3.692118 16 H s Vector 79 Occ=0.000000D+00 E= 2.454562D-01 MO Center= -3.6D-01, -7.1D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.793777 2 C s 101 -11.499121 4 C s 159 5.412130 6 C s 39 5.174234 2 C s 285 4.812325 11 N s 194 -4.575277 8 C s 14 -4.538521 1 O s 198 -4.217389 8 C s 46 -2.949808 2 C pz 227 2.872017 9 O s Vector 80 Occ=0.000000D+00 E= 2.546645D-01 MO Center= -4.6D-01, 3.3D-01, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.810669 2 C s 198 -13.688951 8 C s 161 -8.554853 6 C py 101 -6.656217 4 C s 285 5.336006 11 N s 104 -4.722093 4 C pz 133 4.497644 5 C pz 103 -4.455217 4 C py 131 4.289873 5 C px 46 -4.086914 2 C pz Vector 81 Occ=0.000000D+00 E= 2.625674D-01 MO Center= 3.8D-02, 9.9D-01, 1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.767233 2 C s 101 -16.203561 4 C s 104 -9.534468 4 C pz 131 9.222190 5 C px 130 -7.904261 5 C s 46 -7.487702 2 C pz 344 -6.718386 16 H s 44 5.921146 2 C px 14 -5.787846 1 O s 133 -5.568549 5 C pz Vector 82 Occ=0.000000D+00 E= 2.655575D-01 MO Center= 3.2D-01, 4.4D-01, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.681636 6 C s 130 16.072930 5 C s 198 -11.236857 8 C s 101 -10.827832 4 C s 285 -9.087918 11 N s 103 7.622572 4 C py 102 -5.793260 4 C px 126 -5.431852 5 C s 132 -4.876168 5 C py 314 -4.470233 13 H s Vector 83 Occ=0.000000D+00 E= 2.725699D-01 MO Center= 9.2D-01, -7.5D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.114201 6 C s 285 -9.688271 11 N s 101 -8.937105 4 C s 178 -6.239345 7 H s 130 5.667417 5 C s 160 5.391962 6 C px 131 -5.277872 5 C px 198 4.282337 8 C s 133 -4.185593 5 C pz 132 -4.051642 5 C py Vector 84 Occ=0.000000D+00 E= 2.830357D-01 MO Center= 2.7D-01, -6.7D-01, 6.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.861646 4 C s 159 -24.999824 6 C s 43 -19.395077 2 C s 198 15.424473 8 C s 130 -11.306933 5 C s 162 8.833706 6 C pz 104 8.641694 4 C pz 161 8.387325 6 C py 285 6.777732 11 N s 131 6.645240 5 C px Vector 85 Occ=0.000000D+00 E= 2.912092D-01 MO Center= 3.2D-01, -2.4D-01, -6.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.932556 8 C s 159 -23.964823 6 C s 130 -19.556542 5 C s 101 19.337975 4 C s 285 13.782164 11 N s 162 12.195485 6 C pz 160 -10.067523 6 C px 43 -8.277172 2 C s 161 7.892345 6 C py 178 -7.640430 7 H s Vector 86 Occ=0.000000D+00 E= 2.948984D-01 MO Center= -3.2D-01, 5.9D-02, 5.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.041850 4 C s 159 -33.914714 6 C s 198 22.359720 8 C s 130 -18.721759 5 C s 43 -12.154251 2 C s 131 6.803593 5 C px 285 6.704940 11 N s 200 6.229485 8 C py 102 5.695075 4 C px 104 4.603483 4 C pz Vector 87 Occ=0.000000D+00 E= 3.010593D-01 MO Center= -1.9D-01, -4.4D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.989325 4 C s 43 -12.621496 2 C s 160 -8.319799 6 C px 285 7.811367 11 N s 103 7.281459 4 C py 159 -5.964947 6 C s 198 -5.905995 8 C s 324 5.932604 14 H s 132 -5.688897 5 C py 162 5.327446 6 C pz Vector 88 Occ=0.000000D+00 E= 3.071688D-01 MO Center= 4.7D-01, -1.1D+00, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.588821 11 N s 198 -4.379080 8 C s 131 -4.339922 5 C px 101 -4.278540 4 C s 200 -4.193102 8 C py 353 -3.759508 17 H s 43 3.671388 2 C s 363 -3.325794 18 H s 103 -3.282244 4 C py 159 3.033281 6 C s Vector 89 Occ=0.000000D+00 E= 3.111506D-01 MO Center= -3.0D-01, -5.8D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.391763 4 C s 159 -12.517938 6 C s 198 11.045187 8 C s 43 -6.906842 2 C s 160 6.439623 6 C px 103 -6.007296 4 C py 161 6.011066 6 C py 285 -5.655265 11 N s 130 -5.437128 5 C s 303 5.099326 12 H s Vector 90 Occ=0.000000D+00 E= 3.156886D-01 MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.777671 4 C s 43 -8.596313 2 C s 159 -8.628037 6 C s 160 7.493530 6 C px 198 4.807040 8 C s 130 -4.447786 5 C s 14 3.771807 1 O s 324 -3.627121 14 H s 39 -3.553479 2 C s 304 3.557174 12 H s Vector 91 Occ=0.000000D+00 E= 3.227639D-01 MO Center= -2.0D-01, -4.7D-01, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.765050 4 C s 162 8.351327 6 C pz 198 -8.059676 8 C s 159 -6.093988 6 C s 43 -5.826599 2 C s 161 -4.596186 6 C py 324 -4.423976 14 H s 178 -4.250810 7 H s 256 4.139146 10 O s 103 -3.666493 4 C py Vector 92 Occ=0.000000D+00 E= 3.283593D-01 MO Center= -3.0D-01, 1.8D-01, 4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.645402 4 C s 43 -22.658683 2 C s 159 -13.939423 6 C s 162 10.228851 6 C pz 160 -8.937254 6 C px 198 7.662126 8 C s 303 7.079624 12 H s 131 5.892364 5 C px 104 4.710815 4 C pz 14 -4.603860 1 O s Vector 93 Occ=0.000000D+00 E= 3.315924D-01 MO Center= -1.7D-01, 1.1D+00, 4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.217627 4 C s 43 -13.591496 2 C s 159 -6.879639 6 C s 130 4.993289 5 C s 178 5.006739 7 H s 162 -4.826818 6 C pz 103 -4.669195 4 C py 256 -4.643017 10 O s 39 -4.303756 2 C s 104 4.249802 4 C pz Vector 94 Occ=0.000000D+00 E= 3.411162D-01 MO Center= -8.2D-01, -5.7D-01, 8.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.729267 8 C s 43 -8.384919 2 C s 103 8.305762 4 C py 161 8.301935 6 C py 102 -6.835942 4 C px 314 -6.587070 13 H s 101 -5.242159 4 C s 160 -4.663897 6 C px 131 -4.277909 5 C px 201 4.256073 8 C pz Vector 95 Occ=0.000000D+00 E= 3.424589D-01 MO Center= -7.6D-01, -1.9D-01, 4.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.366501 4 C s 159 -18.385418 6 C s 198 17.721619 8 C s 130 -10.089130 5 C s 160 7.470467 6 C px 285 -6.583371 11 N s 161 5.584230 6 C py 102 4.382272 4 C px 256 -3.809880 10 O s 162 3.631547 6 C pz Vector 96 Occ=0.000000D+00 E= 3.566382D-01 MO Center= -8.4D-01, 9.4D-01, 3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.690429 11 N s 43 6.983632 2 C s 178 6.101864 7 H s 162 -5.673356 6 C pz 101 5.615157 4 C s 46 -5.385036 2 C pz 160 -5.090015 6 C px 131 4.986527 5 C px 102 4.954789 4 C px 227 -4.391090 9 O s Vector 97 Occ=0.000000D+00 E= 3.656810D-01 MO Center= -8.7D-01, 5.5D-01, 9.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.886291 2 C s 285 13.109410 11 N s 101 -12.408220 4 C s 130 -5.830380 5 C s 160 -5.645607 6 C px 104 -5.083279 4 C pz 103 4.324493 4 C py 303 3.934713 12 H s 72 -3.439432 3 O s 353 -3.444420 17 H s Vector 98 Occ=0.000000D+00 E= 3.777457D-01 MO Center= -9.7D-02, 7.7D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.751522 5 C s 198 -26.622076 8 C s 159 23.050768 6 C s 43 -19.113516 2 C s 101 17.746735 4 C s 161 -9.392797 6 C py 285 -7.790859 11 N s 178 -6.866966 7 H s 46 6.654599 2 C pz 177 -6.488937 7 H s Vector 99 Occ=0.000000D+00 E= 3.840561D-01 MO Center= -3.4D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.635153 2 C s 130 -13.032993 5 C s 159 -12.289930 6 C s 72 -7.090150 3 O s 198 5.998527 8 C s 102 5.881935 4 C px 131 5.468524 5 C px 285 -4.861535 11 N s 46 -4.697272 2 C pz 324 4.475462 14 H s Vector 100 Occ=0.000000D+00 E= 3.939510D-01 MO Center= 6.4D-01, -6.1D-01, -7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.063381 4 C s 159 -24.454074 6 C s 256 14.485198 10 O s 198 -13.694403 8 C s 131 12.332523 5 C px 102 10.289718 4 C px 285 10.120398 11 N s 162 8.809404 6 C pz 132 -7.781171 5 C py 130 -7.673391 5 C s Vector 101 Occ=0.000000D+00 E= 4.033536D-01 MO Center= -5.0D-01, -6.2D-01, -5.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.605840 4 C s 159 -17.942849 6 C s 130 -11.155201 5 C s 285 10.795011 11 N s 162 9.220603 6 C pz 256 8.598674 10 O s 43 -7.616762 2 C s 132 -7.045981 5 C py 131 6.819179 5 C px 103 5.663314 4 C py Vector 102 Occ=0.000000D+00 E= 4.139508D-01 MO Center= -6.8D-02, -2.8D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.012244 4 C s 159 -21.408976 6 C s 198 -15.413575 8 C s 285 14.727768 11 N s 131 11.737052 5 C px 102 10.413719 4 C px 43 10.191271 2 C s 14 -9.893649 1 O s 161 -8.816122 6 C py 130 -7.842837 5 C s Vector 103 Occ=0.000000D+00 E= 4.218803D-01 MO Center= -3.8D-01, -1.9D-01, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.366822 2 C s 101 -25.052050 4 C s 14 -14.136627 1 O s 159 9.422800 6 C s 303 8.545049 12 H s 39 7.525766 2 C s 227 -5.440878 9 O s 285 -5.465351 11 N s 198 4.392172 8 C s 45 -4.275762 2 C py Vector 104 Occ=0.000000D+00 E= 4.350230D-01 MO Center= -2.4D-01, 2.9D-01, 1.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.904837 4 C s 159 -12.136917 6 C s 14 -6.184845 1 O s 102 5.366439 4 C px 130 -5.318667 5 C s 131 4.925456 5 C px 285 4.652141 11 N s 126 -4.609451 5 C s 132 -4.612395 5 C py 256 -2.775141 10 O s Vector 105 Occ=0.000000D+00 E= 4.503777D-01 MO Center= 1.9D-01, -5.2D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.395680 4 C s 285 8.689602 11 N s 256 -5.829806 10 O s 162 5.201960 6 C pz 160 -4.859634 6 C px 39 4.831879 2 C s 43 -4.768506 2 C s 159 -4.535180 6 C s 303 -4.539351 12 H s 199 3.997109 8 C px Vector 106 Occ=0.000000D+00 E= 4.650679D-01 MO Center= -5.0D-01, 2.5D-02, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.698966 2 C s 198 -8.787509 8 C s 14 -7.866335 1 O s 285 -6.762754 11 N s 101 -6.388581 4 C s 39 6.220219 2 C s 103 5.743537 4 C py 227 5.588427 9 O s 132 -5.243879 5 C py 160 4.652345 6 C px Vector 107 Occ=0.000000D+00 E= 4.694130D-01 MO Center= -1.6D-01, 3.6D-01, -3.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 32.079169 8 C s 159 -23.318362 6 C s 130 -20.943450 5 C s 101 13.451460 4 C s 97 10.233324 4 C s 200 7.818596 8 C py 43 7.238619 2 C s 161 6.811134 6 C py 131 6.308101 5 C px 227 -6.202766 9 O s Vector 108 Occ=0.000000D+00 E= 4.769994D-01 MO Center= 9.3D-01, 1.5D-01, -5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.533253 8 C s 256 -6.222222 10 O s 194 5.635256 8 C s 126 4.674798 5 C s 155 4.677220 6 C s 101 -4.520077 4 C s 285 -4.274142 11 N s 161 4.217658 6 C py 200 4.210851 8 C py 227 -4.032475 9 O s Vector 109 Occ=0.000000D+00 E= 4.960012D-01 MO Center= -8.4D-01, 9.4D-01, 2.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.706297 3 O s 39 -5.571689 2 C s 43 -5.472190 2 C s 101 -4.853327 4 C s 103 4.534988 4 C py 133 -4.326165 5 C pz 155 4.166378 6 C s 41 -3.447058 2 C py 159 3.302395 6 C s 344 -3.252252 16 H s Vector 110 Occ=0.000000D+00 E= 5.040477D-01 MO Center= 1.1D-03, 9.9D-01, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.619237 2 C s 155 9.466939 6 C s 194 -7.282314 8 C s 133 -5.832990 5 C pz 39 5.459875 2 C s 14 -5.088816 1 O s 344 -4.366046 16 H s 72 -3.776620 3 O s 131 3.622431 5 C px 162 3.546835 6 C pz center of mass -------------- x = -0.04531944 y = -0.02500717 z = 0.03817905 moments of inertia (a.u.) ------------------ 1480.914584041716 515.025782638148 420.161554367870 515.025782638148 1523.324217144802 -317.817754875726 420.161554367870 -317.817754875726 2187.518991452551 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.101432 -0.184455 -0.184455 2.470341 1 0 1 0 0.130359 -0.487943 -0.487943 1.106244 1 0 0 1 -1.021888 -0.147197 -0.147197 -0.727493 2 2 0 0 -40.080153 -326.641878 -326.641878 613.203603 2 1 1 0 3.704113 132.301822 132.301822 -260.899531 2 1 0 1 5.498634 108.772354 108.772354 -212.046074 2 0 2 0 -54.069755 -306.216741 -306.216741 558.363728 2 0 1 1 -6.621053 -78.995118 -78.995118 151.369183 2 0 0 2 -46.747769 -134.967698 -134.967698 223.187627 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.252228 0.250594 2.753684 -0.000309 -0.000110 0.000194 2 C -2.870328 2.361413 1.415027 0.000115 0.000070 -0.000428 3 O -3.100353 4.407586 2.355939 0.000036 0.000299 0.000355 4 C -2.039407 2.002237 -1.311518 0.000069 -0.000492 -0.000031 5 C 0.849424 1.900268 -1.495087 -0.000530 0.000246 0.000023 6 C 2.132572 -0.199700 0.050782 -0.000246 -0.000280 -0.000086 7 H 1.651645 0.033262 2.042559 -0.000115 -0.000348 -0.000005 8 C 1.077451 -2.767090 -0.757946 -0.000955 0.000022 0.000396 9 O -1.001840 -3.484953 -0.160589 0.001082 0.000238 -0.000259 10 O 2.578763 -4.116805 -2.224516 -0.000542 -0.000140 -0.000032 11 N 4.863029 -0.154120 -0.398697 0.000565 0.000043 0.000532 12 H -2.799335 -1.241947 1.768909 0.000239 -0.000052 -0.000011 13 H -2.699038 3.639888 -2.361157 -0.000006 0.000029 -0.000159 14 H -2.888347 0.313409 -2.120350 -0.000167 0.000187 0.000013 15 H 1.615010 3.696838 -0.831185 0.000197 0.000031 -0.000062 16 H 1.399081 1.682535 -3.473066 0.000024 0.000016 -0.000054 17 H 4.164275 -3.168360 -2.333929 0.000457 0.000269 -0.000047 18 H 5.852928 -0.564740 1.184030 0.000064 0.000151 -0.000078 19 H 5.439902 1.560062 -1.016112 0.000022 -0.000180 -0.000261 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.28 | ---------------------------------------- | WALL | 0.01 | 11.40 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 11 -551.61734851 -1.2D-05 0.00113 0.00018 0.01274 0.04191 717.1 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33803 0.00024 2 Stretch 1 12 0.97612 0.00011 3 Stretch 2 3 1.19798 0.00041 4 Stretch 2 4 1.52027 0.00010 5 Stretch 4 5 1.53274 0.00002 6 Stretch 4 13 1.08691 0.00011 7 Stretch 4 14 1.08798 -0.00009 8 Stretch 5 6 1.53790 0.00040 9 Stretch 5 15 1.09151 0.00008 10 Stretch 5 16 1.09246 0.00006 11 Stretch 6 7 1.09128 -0.00002 12 Stretch 6 8 1.52994 -0.00038 13 Stretch 6 11 1.46454 0.00061 14 Stretch 8 9 1.20620 -0.00113 15 Stretch 8 10 1.32045 -0.00008 16 Stretch 10 17 0.97939 0.00053 17 Stretch 11 18 1.01148 -0.00006 18 Stretch 11 19 1.01132 -0.00007 19 Bend 1 2 3 121.27495 -0.00009 20 Bend 1 2 4 116.21685 -0.00003 21 Bend 2 1 12 110.83926 -0.00004 22 Bend 2 4 5 110.67201 -0.00008 23 Bend 2 4 13 107.00360 0.00004 24 Bend 2 4 14 110.89368 0.00000 25 Bend 3 2 4 122.46881 0.00012 26 Bend 4 5 6 115.59992 0.00015 27 Bend 4 5 15 108.61005 -0.00001 28 Bend 4 5 16 109.26783 -0.00002 29 Bend 5 4 13 108.42043 -0.00004 30 Bend 5 4 14 110.97590 0.00013 31 Bend 5 6 7 109.21761 0.00006 32 Bend 5 6 8 109.37433 -0.00006 33 Bend 5 6 11 109.71295 0.00004 34 Bend 6 5 15 107.11446 -0.00006 35 Bend 6 5 16 108.41382 -0.00007 36 Bend 6 8 9 122.63403 0.00008 37 Bend 6 8 10 115.16084 -0.00006 38 Bend 6 11 18 111.89585 0.00009 39 Bend 6 11 19 111.41011 0.00008 40 Bend 7 6 8 106.58138 -0.00003 41 Bend 7 6 11 112.64880 -0.00003 42 Bend 8 6 11 109.22309 0.00002 43 Bend 8 10 17 105.84159 0.00001 44 Bend 9 8 10 122.17562 -0.00003 45 Bend 13 4 14 108.74048 -0.00005 46 Bend 15 5 16 107.54333 -0.00000 47 Bend 18 11 19 107.69025 -0.00004 48 Torsion 1 2 4 5 -89.92156 -0.00005 49 Torsion 1 2 4 13 152.13814 0.00002 50 Torsion 1 2 4 14 33.69084 0.00006 51 Torsion 2 4 5 6 58.62335 0.00004 52 Torsion 2 4 5 15 -61.75137 0.00003 53 Torsion 2 4 5 16 -178.79313 0.00005 54 Torsion 3 2 1 12 -173.40229 0.00010 55 Torsion 3 2 4 5 87.82095 -0.00007 56 Torsion 3 2 4 13 -30.11935 0.00000 57 Torsion 3 2 4 14 -148.56665 0.00004 58 Torsion 4 2 1 12 4.36929 0.00009 59 Torsion 4 5 6 7 -58.88904 0.00005 60 Torsion 4 5 6 8 57.40250 0.00002 61 Torsion 4 5 6 11 177.18692 0.00003 62 Torsion 5 6 8 9 -74.32141 -0.00003 63 Torsion 5 6 8 10 103.74097 -0.00006 64 Torsion 5 6 11 18 143.10347 0.00001 65 Torsion 5 6 11 19 22.48222 -0.00006 66 Torsion 6 5 4 13 175.69460 0.00002 67 Torsion 6 5 4 14 -64.94169 0.00001 68 Torsion 6 8 10 17 5.14430 0.00000 69 Torsion 7 6 5 15 62.29489 0.00009 70 Torsion 7 6 5 16 178.07542 0.00003 71 Torsion 7 6 8 9 43.63257 -0.00002 72 Torsion 7 6 8 10 -138.30505 -0.00004 73 Torsion 7 6 11 18 21.20792 -0.00007 74 Torsion 7 6 11 19 -99.41332 -0.00014 75 Torsion 8 6 5 15 178.58643 0.00005 76 Torsion 8 6 5 16 -65.63303 -0.00001 77 Torsion 8 6 11 18 -97.01976 -0.00003 78 Torsion 8 6 11 19 142.35900 -0.00010 79 Torsion 9 8 6 11 165.59346 -0.00006 80 Torsion 9 8 10 17 -176.78350 -0.00001 81 Torsion 10 8 6 11 -16.34416 -0.00008 82 Torsion 11 6 5 15 -61.62915 0.00007 83 Torsion 11 6 5 16 54.15139 0.00000 84 Torsion 13 4 5 15 55.31989 0.00000 85 Torsion 13 4 5 16 -61.72188 0.00002 86 Torsion 14 4 5 15 174.68360 -0.00001 87 Torsion 14 4 5 16 57.64183 0.00001 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.12384E-06 Largest S eigenvalue : 6.12384E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.12D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 708.8 Time prior to 1st pass: 708.8 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176002895 -1.12D+03 3.86D-05 9.64D-05 714.7 d= 0,ls=0.0,diis 2 -551.6176090148 -8.73D-06 7.08D-06 2.74D-06 720.6 d= 0,ls=0.0,diis 3 -551.6176093630 -3.48D-07 2.56D-06 1.49D-06 726.5 Total DFT energy = -551.617609362979 One electron energy = -1889.407388137665 Coulomb energy = 836.315772528986 Exchange-Corr. energy = -71.665525618382 Nuclear repulsion energy = 573.139531864081 Numeric. integr. density = 78.000039392618 Total iterative time = 17.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.057000D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566379 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.263754D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397151 10 O s 219 0.251024 9 O s 252 0.245135 10 O s 190 0.228772 8 C s Vector 12 Occ=2.000000D+00 E=-1.226580D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.389656 1 O s 64 0.264168 3 O s 10 0.234244 1 O s 35 0.233501 2 C s 68 0.155346 3 O s Vector 13 Occ=2.000000D+00 E=-1.174770D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403723 9 O s 248 -0.307800 10 O s 223 0.298157 9 O s 252 -0.200953 10 O s Vector 14 Occ=2.000000D+00 E=-1.138939D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394348 3 O s 6 -0.331035 1 O s 68 0.270551 3 O s 10 -0.214888 1 O s Vector 15 Occ=2.000000D+00 E=-1.052936D+00 MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419359 11 N s 281 0.227519 11 N s 151 0.223333 6 C s Vector 16 Occ=2.000000D+00 E=-9.240762D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304947 5 C s 93 0.265994 4 C s 277 -0.174139 11 N s Vector 17 Occ=2.000000D+00 E=-8.336603D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288994 6 C s 93 0.263202 4 C s 190 -0.161822 8 C s 277 0.162287 11 N s Vector 18 Occ=2.000000D+00 E=-7.588293D-01 MO Center= 2.2D-01, 3.6D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298964 5 C s 190 -0.201878 8 C s 93 -0.167728 4 C s 35 -0.163816 2 C s Vector 19 Occ=2.000000D+00 E=-7.213781D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259809 10 O px 190 -0.193694 8 C s 245 0.174808 10 O px 253 0.165255 10 O px 155 0.154047 6 C s Vector 20 Occ=2.000000D+00 E=-6.954833D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284711 1 O py 35 0.250084 2 C s 4 0.191536 1 O py 12 0.175551 1 O py Vector 21 Occ=2.000000D+00 E=-6.436174D-01 MO Center= 6.6D-01, -2.4D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.154895 8 C s Vector 22 Occ=2.000000D+00 E=-6.234641D-01 MO Center= 1.4D+00, 7.0D-02, -4.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.170335 11 N pz 362 0.162085 18 H s Vector 23 Occ=2.000000D+00 E=-6.028283D-01 MO Center= 8.6D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.183348 11 N px 152 0.168697 6 C px Vector 24 Occ=2.000000D+00 E=-5.914058D-01 MO Center= -3.1D-01, 3.4D-01, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.172585 2 C s Vector 25 Occ=2.000000D+00 E=-5.773049D-01 MO Center= 1.6D-01, -5.8D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.203088 9 O px 101 0.155778 4 C s 224 0.152019 9 O px Vector 26 Occ=2.000000D+00 E=-5.533529D-01 MO Center= 4.2D-01, -6.9D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176860 10 O pz 191 0.170976 8 C px Vector 27 Occ=2.000000D+00 E=-5.421997D-01 MO Center= -7.9D-01, 4.5D-01, 4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.245676 4 C s 9 -0.186261 1 O pz 66 0.159886 3 O py 43 -0.153734 2 C s 159 -0.151439 6 C s Vector 28 Occ=2.000000D+00 E=-5.318778D-01 MO Center= -5.4D-01, 7.0D-01, 4.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.226153 4 C s 159 -0.174240 6 C s 36 -0.162407 2 C px Vector 29 Occ=2.000000D+00 E=-5.219676D-01 MO Center= -2.8D-01, 5.4D-01, 4.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171903 10 O py Vector 30 Occ=2.000000D+00 E=-4.940005D-01 MO Center= -3.7D-02, -2.0D-01, -3.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.174804 5 C s 159 0.155142 6 C s Vector 31 Occ=2.000000D+00 E=-4.791520D-01 MO Center= -1.7D-01, -1.3D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.246607 6 C s 130 0.239530 5 C s 198 -0.216417 8 C s 250 0.176387 10 O py Vector 32 Occ=2.000000D+00 E=-4.632819D-01 MO Center= 2.7D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.173429 8 C s Vector 33 Occ=2.000000D+00 E=-4.486293D-01 MO Center= -1.4D-01, 5.4D-01, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.218234 5 C px 94 0.206961 4 C px 127 -0.179905 5 C px Vector 34 Occ=2.000000D+00 E=-4.302611D-01 MO Center= -7.5D-01, 6.8D-01, 5.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203150 1 O pz 13 0.163833 1 O pz Vector 35 Occ=2.000000D+00 E=-4.175192D-01 MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.354083 4 C s 159 -0.326676 6 C s 222 -0.250461 9 O pz 251 0.227246 10 O pz 226 -0.225812 9 O pz 255 0.213166 10 O pz 130 -0.204398 5 C s 218 -0.167629 9 O pz 155 -0.151874 6 C s 247 0.151822 10 O pz Vector 36 Occ=2.000000D+00 E=-4.006131D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.196988 9 O py 280 0.196633 11 N pz 284 0.191445 11 N pz 225 0.189821 9 O py 283 0.168115 11 N py 279 0.158350 11 N py 281 -0.152107 11 N s Vector 37 Occ=2.000000D+00 E=-3.883138D-01 MO Center= -1.5D+00, 1.1D+00, 1.2D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286436 3 O px 7 0.261588 1 O px 11 0.256461 1 O px 69 -0.251056 3 O px 61 -0.191456 3 O px 3 0.175951 1 O px Vector 38 Occ=2.000000D+00 E=-3.618926D-01 MO Center= 8.8D-01, -6.9D-01, -1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.221821 9 O py 225 0.219468 9 O py 281 0.181128 11 N s 155 0.171345 6 C s 279 -0.166578 11 N py 283 -0.167336 11 N py 280 -0.157442 11 N pz 284 -0.156612 11 N pz 217 0.151540 9 O py Vector 39 Occ=2.000000D+00 E=-3.476452D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.448139 4 C s 67 -0.342744 3 O pz 71 -0.315961 3 O pz 159 -0.280314 6 C s 63 -0.232971 3 O pz 43 -0.198998 2 C s Vector 40 Occ=0.000000D+00 E=-2.274201D-02 MO Center= 3.3D+00, 4.6D-01, 7.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.848932 2 C s 159 1.740514 6 C s 160 1.392537 6 C px 364 -1.184019 18 H s 130 1.147460 5 C s 374 -1.050784 19 H s 198 0.863103 8 C s 344 -0.787881 16 H s 334 -0.710869 15 H s 101 -0.666541 4 C s Vector 41 Occ=0.000000D+00 E=-3.381544D-03 MO Center= 9.0D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.460764 4 C s 344 -2.293549 16 H s 198 2.125792 8 C s 314 -1.647228 13 H s 159 -1.380296 6 C s 364 1.224235 18 H s 178 1.155504 7 H s 133 -0.852461 5 C pz 161 0.814357 6 C py 162 -0.607399 6 C pz Vector 42 Occ=0.000000D+00 E= 5.992508D-03 MO Center= 1.5D+00, 1.1D-01, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.422275 8 C s 334 2.382225 15 H s 161 1.795162 6 C py 130 -1.777571 5 C s 43 -1.478977 2 C s 354 -1.469707 17 H s 131 -1.398532 5 C px 159 -1.403158 6 C s 133 -1.389883 5 C pz 344 -1.289990 16 H s Vector 43 Occ=0.000000D+00 E= 7.891849D-03 MO Center= 6.6D-01, 1.5D-01, -9.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.331114 8 C s 178 -2.846855 7 H s 374 1.938635 19 H s 43 1.760633 2 C s 162 1.604429 6 C pz 130 -1.414266 5 C s 200 1.260400 8 C py 324 -1.181507 14 H s 159 -1.068799 6 C s 101 0.977955 4 C s Vector 44 Occ=0.000000D+00 E= 1.943737D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.108602 4 C s 354 2.081785 17 H s 314 -1.870655 13 H s 198 -1.328122 8 C s 159 -1.111939 6 C s 199 -1.025052 8 C px 103 0.800469 4 C py 324 -0.783797 14 H s 43 0.701461 2 C s 131 0.692218 5 C px Vector 45 Occ=0.000000D+00 E= 3.247830D-02 MO Center= -5.0D-01, 3.0D-02, -7.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.716493 6 C s 101 -7.695625 4 C s 130 5.896515 5 C s 198 -5.555817 8 C s 324 3.864044 14 H s 344 -3.414580 16 H s 103 2.804810 4 C py 314 -2.558489 13 H s 131 -2.417880 5 C px 374 2.363248 19 H s Vector 46 Occ=0.000000D+00 E= 3.332573D-02 MO Center= 1.2D+00, 2.7D-01, -1.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.530676 4 C s 178 3.874734 7 H s 159 -3.764269 6 C s 160 3.292661 6 C px 314 -3.021069 13 H s 344 2.595833 16 H s 43 -2.333166 2 C s 364 -2.331960 18 H s 133 1.855300 5 C pz 161 -1.515875 6 C py Vector 47 Occ=0.000000D+00 E= 3.617506D-02 MO Center= 8.3D-01, 4.6D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.867396 4 C s 198 -5.517573 8 C s 43 -3.779159 2 C s 314 3.508702 13 H s 334 3.176717 15 H s 324 -2.831964 14 H s 103 -2.615622 4 C py 130 2.517561 5 C s 344 -2.506787 16 H s 354 2.335410 17 H s Vector 48 Occ=0.000000D+00 E= 4.689614D-02 MO Center= -3.8D-02, 3.1D-02, 1.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.481626 2 C s 198 5.941823 8 C s 130 -5.433503 5 C s 334 4.948390 15 H s 101 -4.651684 4 C s 324 4.602620 14 H s 103 3.329333 4 C py 344 -3.084228 16 H s 304 -2.961550 12 H s 314 -2.778018 13 H s Vector 49 Occ=0.000000D+00 E= 4.953809D-02 MO Center= -7.2D-01, 5.3D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.229106 4 C s 178 -4.083873 7 H s 131 3.249494 5 C px 344 -3.061819 16 H s 162 3.040331 6 C pz 132 -2.898598 5 C py 334 2.561097 15 H s 102 1.942149 4 C px 200 -1.647122 8 C py 304 1.582591 12 H s Vector 50 Occ=0.000000D+00 E= 5.503179D-02 MO Center= -2.1D-01, 5.0D-01, 3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.395402 2 C s 198 -4.043039 8 C s 285 3.466767 11 N s 334 3.020459 15 H s 160 -2.981050 6 C px 178 -2.683244 7 H s 200 -2.490968 8 C py 131 2.440810 5 C px 161 -2.323121 6 C py 132 -2.181995 5 C py Vector 51 Occ=0.000000D+00 E= 6.711228D-02 MO Center= 1.0D-01, 3.2D-01, 2.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -6.010258 8 C s 43 5.842768 2 C s 178 4.459441 7 H s 101 -3.883180 4 C s 159 3.750389 6 C s 314 3.352263 13 H s 130 3.300392 5 C s 161 -3.279163 6 C py 364 -3.133550 18 H s 334 -2.998335 15 H s Vector 52 Occ=0.000000D+00 E= 7.897709D-02 MO Center= 6.6D-01, -1.8D-01, -4.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.532309 11 N s 101 -5.216216 4 C s 131 -3.881979 5 C px 160 -3.476016 6 C px 178 3.159278 7 H s 324 -2.876541 14 H s 198 -2.685726 8 C s 374 2.201013 19 H s 130 -2.028869 5 C s 200 -2.004416 8 C py Vector 53 Occ=0.000000D+00 E= 8.279233D-02 MO Center= -1.1D+00, 2.9D-01, 3.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.162457 4 C s 43 -10.991809 2 C s 130 4.170017 5 C s 46 3.484144 2 C pz 104 3.302479 4 C pz 162 3.291071 6 C pz 200 -3.232115 8 C py 45 3.119429 2 C py 160 -3.083329 6 C px 285 2.580951 11 N s Vector 54 Occ=0.000000D+00 E= 9.064520D-02 MO Center= 5.3D-02, -1.4D-01, -5.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.524304 4 C s 159 -8.270828 6 C s 43 -7.649299 2 C s 160 -7.435681 6 C px 285 6.194004 11 N s 324 3.831838 14 H s 178 3.759493 7 H s 130 -3.096314 5 C s 314 -2.800519 13 H s 46 2.763853 2 C pz Vector 55 Occ=0.000000D+00 E= 9.480806D-02 MO Center= 1.5D-01, -2.6D-01, -5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.802967 8 C s 43 9.452965 2 C s 130 -7.953876 5 C s 161 7.778018 6 C py 101 -7.182590 4 C s 104 -5.426214 4 C pz 200 3.698935 8 C py 159 -3.067322 6 C s 199 3.036446 8 C px 285 -2.894460 11 N s Vector 56 Occ=0.000000D+00 E= 9.927662D-02 MO Center= -5.0D-02, 2.8D-01, 2.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.294769 4 C s 159 -6.225039 6 C s 43 4.304347 2 C s 161 -3.798818 6 C py 130 -3.700526 5 C s 102 3.131054 4 C px 131 3.049521 5 C px 72 -2.714046 3 O s 200 2.719397 8 C py 160 1.803329 6 C px Vector 57 Occ=0.000000D+00 E= 1.041484D-01 MO Center= -5.3D-01, 1.8D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.374171 4 C s 159 -9.108728 6 C s 131 8.092058 5 C px 162 5.388088 6 C pz 102 4.530434 4 C px 43 -3.610167 2 C s 201 -3.601404 8 C pz 161 -3.544014 6 C py 46 3.138210 2 C pz 178 -2.543235 7 H s Vector 58 Occ=0.000000D+00 E= 1.096056D-01 MO Center= 5.8D-01, 2.0D-01, -9.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.210191 6 C s 130 15.606110 5 C s 198 -14.160641 8 C s 101 -12.063438 4 C s 160 8.005403 6 C px 285 -7.218748 11 N s 162 -5.515464 6 C pz 199 -5.083419 8 C px 102 -4.804166 4 C px 131 -4.193751 5 C px Vector 59 Occ=0.000000D+00 E= 1.184275D-01 MO Center= -4.9D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.173002 8 C s 43 10.724490 2 C s 161 4.554104 6 C py 314 -4.210715 13 H s 132 3.927730 5 C py 101 -3.832868 4 C s 133 -3.693648 5 C pz 344 -3.679718 16 H s 334 -3.656325 15 H s 200 3.271259 8 C py Vector 60 Occ=0.000000D+00 E= 1.231642D-01 MO Center= 8.6D-01, 3.2D-01, 5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.050390 4 C s 159 -15.791790 6 C s 131 8.660860 5 C px 178 7.472419 7 H s 130 -7.166753 5 C s 43 -4.809869 2 C s 162 -3.536033 6 C pz 102 3.374712 4 C px 304 2.563122 12 H s 133 2.425305 5 C pz Vector 61 Occ=0.000000D+00 E= 1.306066D-01 MO Center= 5.3D-01, 3.3D-02, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.393302 2 C s 198 -17.370512 8 C s 104 -8.633794 4 C pz 161 -8.118069 6 C py 159 7.680783 6 C s 131 6.981295 5 C px 101 -6.211510 4 C s 178 -5.591852 7 H s 130 5.367584 5 C s 133 4.987811 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355908D-01 MO Center= -6.3D-01, 9.2D-01, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.637055 8 C s 130 -8.406197 5 C s 178 6.922210 7 H s 159 -5.897084 6 C s 132 5.704024 5 C py 161 5.559519 6 C py 101 -5.286098 4 C s 334 -4.875210 15 H s 102 4.262486 4 C px 43 4.036533 2 C s Vector 63 Occ=0.000000D+00 E= 1.399402D-01 MO Center= 6.6D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.425236 8 C s 159 24.861508 6 C s 130 19.352199 5 C s 101 -17.883114 4 C s 161 -10.865060 6 C py 162 -9.465616 6 C pz 131 -8.489703 5 C px 285 -7.271147 11 N s 133 6.929253 5 C pz 199 -6.836825 8 C px Vector 64 Occ=0.000000D+00 E= 1.438336D-01 MO Center= 4.0D-02, 1.4D-01, -1.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.623237 8 C s 101 21.424879 4 C s 159 -18.143774 6 C s 43 -16.451879 2 C s 130 -11.597627 5 C s 161 8.037827 6 C py 46 6.665641 2 C pz 200 6.652538 8 C py 104 5.442449 4 C pz 344 5.258763 16 H s Vector 65 Occ=0.000000D+00 E= 1.476069D-01 MO Center= -4.2D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.339376 14 H s 101 -7.901914 4 C s 103 7.910034 4 C py 130 -5.903651 5 C s 43 4.446454 2 C s 314 -4.440134 13 H s 199 4.167817 8 C px 344 3.901022 16 H s 162 -3.412051 6 C pz 334 -3.211037 15 H s Vector 66 Occ=0.000000D+00 E= 1.512637D-01 MO Center= 1.0D+00, 9.1D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.006173 4 C s 178 -7.824735 7 H s 162 7.719137 6 C pz 43 -7.391217 2 C s 132 -6.693124 5 C py 103 6.454993 4 C py 160 5.807934 6 C px 285 -5.379954 11 N s 324 5.240319 14 H s 133 -5.200880 5 C pz Vector 67 Occ=0.000000D+00 E= 1.616022D-01 MO Center= 3.2D-02, 1.8D-01, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.246099 4 C s 198 8.221283 8 C s 344 7.528115 16 H s 324 -6.946139 14 H s 132 6.693234 5 C py 159 -5.825638 6 C s 160 5.437965 6 C px 133 5.192708 5 C pz 334 -4.980790 15 H s 43 -3.991665 2 C s Vector 68 Occ=0.000000D+00 E= 1.648809D-01 MO Center= -7.1D-02, 3.9D-01, 3.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.198270 2 C s 198 -15.852902 8 C s 102 11.875012 4 C px 161 -8.927167 6 C py 160 8.314443 6 C px 159 -7.119417 6 C s 46 -6.874166 2 C pz 131 6.741519 5 C px 133 5.719411 5 C pz 314 5.311187 13 H s Vector 69 Occ=0.000000D+00 E= 1.684353D-01 MO Center= 1.3D+00, -4.5D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.599990 4 C s 159 -20.120922 6 C s 43 -13.337759 2 C s 131 8.626733 5 C px 102 6.917762 4 C px 161 -6.280786 6 C py 198 -5.761467 8 C s 133 4.518844 5 C pz 104 4.337678 4 C pz 132 -3.970817 5 C py Vector 70 Occ=0.000000D+00 E= 1.736618D-01 MO Center= 8.7D-02, 8.6D-01, 8.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.522226 2 C s 130 -24.000241 5 C s 159 -19.599154 6 C s 198 14.570423 8 C s 131 8.552174 5 C px 102 8.378678 4 C px 334 6.682523 15 H s 132 -5.919166 5 C py 46 -5.727712 2 C pz 324 5.397403 14 H s Vector 71 Occ=0.000000D+00 E= 1.806235D-01 MO Center= 9.5D-01, 1.5D-01, -8.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.396694 4 C s 43 -19.184919 2 C s 159 -12.017648 6 C s 132 -9.447373 5 C py 104 8.227886 4 C pz 103 7.168074 4 C py 162 5.494306 6 C pz 334 5.253794 15 H s 131 5.035654 5 C px 46 4.580794 2 C pz Vector 72 Occ=0.000000D+00 E= 1.984689D-01 MO Center= 1.8D+00, 6.7D-01, -3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.382462 4 C s 159 -25.021820 6 C s 131 14.454278 5 C px 130 -11.076421 5 C s 102 9.840872 4 C px 178 5.739815 7 H s 198 5.511126 8 C s 132 -3.833651 5 C py 133 3.732231 5 C pz 334 -3.295493 15 H s Vector 73 Occ=0.000000D+00 E= 2.029915D-01 MO Center= 1.1D+00, 4.7D-01, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.388729 4 C s 159 -32.962981 6 C s 198 19.175625 8 C s 130 -18.349419 5 C s 131 15.644139 5 C px 162 12.216417 6 C pz 43 -9.725383 2 C s 102 9.126385 4 C px 285 7.064627 11 N s 178 -6.520936 7 H s Vector 74 Occ=0.000000D+00 E= 2.130714D-01 MO Center= 1.1D+00, 3.2D-02, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.458735 4 C s 43 -28.044407 2 C s 198 -26.690061 8 C s 130 12.710762 5 C s 161 -10.502534 6 C py 132 -10.041593 5 C py 162 9.424203 6 C pz 104 8.596640 4 C pz 285 8.631972 11 N s 131 7.779344 5 C px Vector 75 Occ=0.000000D+00 E= 2.187786D-01 MO Center= 9.7D-01, -2.5D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 21.086362 8 C s 101 12.684874 4 C s 285 -9.386458 11 N s 160 7.803549 6 C px 178 -7.139304 7 H s 162 6.977539 6 C pz 155 6.137729 6 C s 200 5.469669 8 C py 43 -5.068981 2 C s 159 -4.725784 6 C s Vector 76 Occ=0.000000D+00 E= 2.266195D-01 MO Center= 4.1D-01, 6.0D-02, 3.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.697205 2 C s 198 -7.609577 8 C s 161 -6.821967 6 C py 159 -5.159377 6 C s 162 -4.810199 6 C pz 285 4.178088 11 N s 14 -4.154846 1 O s 199 -4.082388 8 C px 304 -4.073020 12 H s 101 4.002870 4 C s Vector 77 Occ=0.000000D+00 E= 2.338639D-01 MO Center= -3.1D-01, -6.5D-01, 2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.370378 8 C s 130 -10.849300 5 C s 159 -9.159289 6 C s 161 7.305077 6 C py 43 5.678612 2 C s 133 -4.741569 5 C pz 194 -3.666778 8 C s 160 3.368997 6 C px 200 3.169229 8 C py 126 2.571750 5 C s Vector 78 Occ=0.000000D+00 E= 2.419637D-01 MO Center= -1.6D-01, 5.4D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.658951 4 C s 43 13.421440 2 C s 198 10.501697 8 C s 104 -8.244759 4 C pz 130 -8.038704 5 C s 132 6.973281 5 C py 133 6.106283 5 C pz 334 -4.566536 15 H s 343 3.786667 16 H s 344 3.703837 16 H s Vector 79 Occ=0.000000D+00 E= 2.454409D-01 MO Center= -3.6D-01, -7.1D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.814858 2 C s 101 -11.331292 4 C s 159 5.329933 6 C s 39 5.196461 2 C s 285 4.850784 11 N s 194 -4.590072 8 C s 14 -4.553124 1 O s 198 -4.303441 8 C s 46 -2.970477 2 C pz 227 2.871736 9 O s Vector 80 Occ=0.000000D+00 E= 2.547065D-01 MO Center= -4.6D-01, 3.2D-01, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.714852 2 C s 198 -13.724419 8 C s 161 -8.555892 6 C py 101 -6.543073 4 C s 285 5.259152 11 N s 104 -4.692098 4 C pz 133 4.460386 5 C pz 103 -4.432661 4 C py 131 4.315301 5 C px 46 -4.065556 2 C pz Vector 81 Occ=0.000000D+00 E= 2.626030D-01 MO Center= 4.2D-02, 9.9D-01, 5.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.888030 2 C s 101 -16.051678 4 C s 104 -9.534420 4 C pz 131 9.284630 5 C px 130 -8.294520 5 C s 46 -7.528732 2 C pz 344 -6.710490 16 H s 44 5.922875 2 C px 14 -5.823872 1 O s 133 -5.572500 5 C pz Vector 82 Occ=0.000000D+00 E= 2.656400D-01 MO Center= 3.1D-01, 4.4D-01, -4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.572254 6 C s 130 15.814638 5 C s 198 -11.051382 8 C s 101 -10.921222 4 C s 285 -9.161195 11 N s 103 7.665312 4 C py 102 -5.656482 4 C px 126 -5.450078 5 C s 132 -4.974433 5 C py 314 -4.468084 13 H s Vector 83 Occ=0.000000D+00 E= 2.726473D-01 MO Center= 9.2D-01, -7.6D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.052908 6 C s 285 -9.712411 11 N s 101 -8.896984 4 C s 178 -6.233830 7 H s 130 5.569421 5 C s 160 5.477069 6 C px 131 -5.315027 5 C px 198 4.441050 8 C s 133 -4.222923 5 C pz 132 -4.023459 5 C py Vector 84 Occ=0.000000D+00 E= 2.829763D-01 MO Center= 2.8D-01, -6.6D-01, 5.2D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.991257 4 C s 159 -25.262028 6 C s 43 -19.417315 2 C s 198 15.612685 8 C s 130 -11.392131 5 C s 162 8.865956 6 C pz 104 8.666363 4 C pz 161 8.439477 6 C py 285 6.913626 11 N s 131 6.641679 5 C px Vector 85 Occ=0.000000D+00 E= 2.911732D-01 MO Center= 3.2D-01, -2.5D-01, -6.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.958945 8 C s 159 -24.011886 6 C s 130 -19.516509 5 C s 101 19.281702 4 C s 285 13.813189 11 N s 162 12.178753 6 C pz 160 -10.047088 6 C px 43 -8.247180 2 C s 161 7.907256 6 C py 178 -7.625034 7 H s Vector 86 Occ=0.000000D+00 E= 2.949141D-01 MO Center= -3.2D-01, 6.2D-02, 5.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.038287 4 C s 159 -33.966711 6 C s 198 22.331447 8 C s 130 -18.587495 5 C s 43 -12.132045 2 C s 131 6.804680 5 C px 285 6.665807 11 N s 200 6.229025 8 C py 102 5.695428 4 C px 104 4.592448 4 C pz Vector 87 Occ=0.000000D+00 E= 3.011648D-01 MO Center= -1.9D-01, -4.4D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.202711 4 C s 43 -12.755684 2 C s 160 -8.239756 6 C px 285 7.744633 11 N s 103 7.308311 4 C py 159 -6.109254 6 C s 324 5.949020 14 H s 198 -5.782213 8 C s 132 -5.737420 5 C py 162 5.364569 6 C pz Vector 88 Occ=0.000000D+00 E= 3.072339D-01 MO Center= 4.7D-01, -1.1D+00, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.553704 11 N s 198 -4.501630 8 C s 131 -4.327551 5 C px 200 -4.231858 8 C py 101 -4.179311 4 C s 353 -3.770047 17 H s 43 3.605111 2 C s 363 -3.335639 18 H s 103 -3.274327 4 C py 159 3.067114 6 C s Vector 89 Occ=0.000000D+00 E= 3.111680D-01 MO Center= -3.0D-01, -5.8D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.048155 4 C s 159 -12.376514 6 C s 198 10.971792 8 C s 43 -6.712457 2 C s 160 6.471965 6 C px 103 -6.010587 4 C py 161 6.005236 6 C py 285 -5.650992 11 N s 130 -5.385631 5 C s 303 5.089166 12 H s Vector 90 Occ=0.000000D+00 E= 3.157442D-01 MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.510091 4 C s 43 -8.504388 2 C s 159 -8.494767 6 C s 160 7.459205 6 C px 198 4.721287 8 C s 130 -4.368006 5 C s 14 3.782768 1 O s 324 -3.577324 14 H s 39 -3.545595 2 C s 304 3.555247 12 H s Vector 91 Occ=0.000000D+00 E= 3.227941D-01 MO Center= -1.9D-01, -4.8D-01, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.057789 4 C s 162 8.468743 6 C pz 198 -7.798828 8 C s 159 -6.354017 6 C s 43 -5.986982 2 C s 161 -4.520974 6 C py 324 -4.472899 14 H s 178 -4.294033 7 H s 256 4.149605 10 O s 103 -3.679416 4 C py Vector 92 Occ=0.000000D+00 E= 3.283181D-01 MO Center= -3.2D-01, 2.0D-01, 4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.904709 4 C s 43 -22.864746 2 C s 159 -14.108420 6 C s 162 10.088007 6 C pz 160 -8.873981 6 C px 198 7.715355 8 C s 303 7.109365 12 H s 131 5.892788 5 C px 104 4.782596 4 C pz 14 -4.607223 1 O s Vector 93 Occ=0.000000D+00 E= 3.316136D-01 MO Center= -1.7D-01, 1.1D+00, 4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.746744 4 C s 43 -13.206710 2 C s 159 -6.729041 6 C s 178 5.069868 7 H s 130 5.021366 5 C s 162 -4.995469 6 C pz 103 -4.702639 4 C py 256 -4.706235 10 O s 39 -4.339312 2 C s 104 4.172134 4 C pz Vector 94 Occ=0.000000D+00 E= 3.411180D-01 MO Center= -8.1D-01, -5.8D-01, 7.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.989820 8 C s 43 -8.431405 2 C s 103 8.383293 4 C py 161 8.379732 6 C py 102 -6.782614 4 C px 314 -6.639634 13 H s 101 -4.904723 4 C s 160 -4.540643 6 C px 201 4.270165 8 C pz 131 -4.234071 5 C px Vector 95 Occ=0.000000D+00 E= 3.424312D-01 MO Center= -7.6D-01, -1.9D-01, 4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.415525 4 C s 159 -18.379059 6 C s 198 17.551536 8 C s 130 -9.933308 5 C s 160 7.555825 6 C px 285 -6.717540 11 N s 161 5.485050 6 C py 102 4.451548 4 C px 256 -3.816502 10 O s 162 3.676386 6 C pz Vector 96 Occ=0.000000D+00 E= 3.566677D-01 MO Center= -8.4D-01, 9.3D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.776250 11 N s 43 7.053234 2 C s 178 6.101659 7 H s 101 5.673634 4 C s 162 -5.674619 6 C pz 46 -5.388309 2 C pz 160 -5.080147 6 C px 131 5.026601 5 C px 102 4.993075 4 C px 227 -4.389652 9 O s Vector 97 Occ=0.000000D+00 E= 3.657037D-01 MO Center= -8.7D-01, 5.5D-01, 9.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.687305 2 C s 285 13.062912 11 N s 101 -12.188792 4 C s 160 -5.632497 6 C px 130 -5.602626 5 C s 104 -5.022792 4 C pz 103 4.310187 4 C py 303 3.871763 12 H s 353 -3.451398 17 H s 72 -3.413315 3 O s Vector 98 Occ=0.000000D+00 E= 3.776513D-01 MO Center= -9.5D-02, 7.9D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.721555 5 C s 198 -26.590172 8 C s 159 22.980764 6 C s 43 -19.094996 2 C s 101 17.821775 4 C s 161 -9.373186 6 C py 285 -7.957465 11 N s 178 -6.841465 7 H s 46 6.629635 2 C pz 177 -6.457511 7 H s Vector 99 Occ=0.000000D+00 E= 3.840770D-01 MO Center= -3.5D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.736267 2 C s 130 -13.284179 5 C s 159 -12.533460 6 C s 72 -7.078124 3 O s 198 6.095051 8 C s 102 5.940068 4 C px 131 5.505513 5 C px 46 -4.741683 2 C pz 285 -4.713211 11 N s 324 4.484390 14 H s Vector 100 Occ=0.000000D+00 E= 3.939398D-01 MO Center= 6.3D-01, -6.1D-01, -7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.051138 4 C s 159 -24.537268 6 C s 256 14.488158 10 O s 198 -13.632536 8 C s 131 12.307029 5 C px 102 10.274110 4 C px 285 10.142825 11 N s 162 8.837144 6 C pz 132 -7.814174 5 C py 130 -7.644047 5 C s Vector 101 Occ=0.000000D+00 E= 4.033972D-01 MO Center= -5.0D-01, -6.3D-01, -5.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.521902 4 C s 159 -17.833488 6 C s 130 -10.970203 5 C s 285 10.791660 11 N s 162 9.183744 6 C pz 256 8.582530 10 O s 43 -7.660274 2 C s 132 -7.048885 5 C py 131 6.775182 5 C px 103 5.690208 4 C py Vector 102 Occ=0.000000D+00 E= 4.140179D-01 MO Center= -5.3D-02, -2.9D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.271136 4 C s 159 -21.571756 6 C s 198 -15.444053 8 C s 285 14.768174 11 N s 131 11.742905 5 C px 102 10.410189 4 C px 43 9.904583 2 C s 14 -9.722572 1 O s 161 -8.814806 6 C py 130 -7.782262 5 C s Vector 103 Occ=0.000000D+00 E= 4.216570D-01 MO Center= -4.0D-01, -1.9D-01, 2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.521251 2 C s 101 -24.513566 4 C s 14 -14.288831 1 O s 159 9.109366 6 C s 303 8.586375 12 H s 39 7.562260 2 C s 227 -5.369340 9 O s 285 -5.227378 11 N s 45 -4.322652 2 C py 198 4.234108 8 C s Vector 104 Occ=0.000000D+00 E= 4.350173D-01 MO Center= -2.3D-01, 2.8D-01, 9.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.977503 4 C s 159 -12.130337 6 C s 14 -6.006157 1 O s 102 5.301293 4 C px 130 -5.224354 5 C s 131 4.875996 5 C px 285 4.776570 11 N s 126 -4.620675 5 C s 132 -4.601681 5 C py 256 -2.836416 10 O s Vector 105 Occ=0.000000D+00 E= 4.503770D-01 MO Center= 1.9D-01, -5.2D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.460986 4 C s 285 8.680485 11 N s 256 -5.851050 10 O s 162 5.192360 6 C pz 43 -5.035443 2 C s 160 -4.892123 6 C px 39 4.777040 2 C s 303 -4.594040 12 H s 159 -4.499683 6 C s 198 4.065847 8 C s Vector 106 Occ=0.000000D+00 E= 4.650778D-01 MO Center= -5.1D-01, 3.3D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.719656 2 C s 198 -8.626096 8 C s 14 -7.940110 1 O s 285 -6.726357 11 N s 39 6.225915 2 C s 101 -6.032627 4 C s 103 5.788479 4 C py 227 5.567673 9 O s 132 -5.284578 5 C py 160 4.645990 6 C px Vector 107 Occ=0.000000D+00 E= 4.695220D-01 MO Center= -1.6D-01, 3.5D-01, -3.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 32.355038 8 C s 159 -23.325518 6 C s 130 -20.874783 5 C s 101 13.420155 4 C s 97 10.281488 4 C s 200 7.893261 8 C py 43 6.907555 2 C s 161 6.902002 6 C py 227 -6.301262 9 O s 131 6.205407 5 C px Vector 108 Occ=0.000000D+00 E= 4.769171D-01 MO Center= 9.3D-01, 1.5D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.235827 8 C s 256 -6.169562 10 O s 194 5.577540 8 C s 155 4.711530 6 C s 126 4.679314 5 C s 101 -4.399330 4 C s 285 -4.224509 11 N s 161 4.138078 6 C py 200 4.134084 8 C py 227 -3.951422 9 O s Vector 109 Occ=0.000000D+00 E= 4.959857D-01 MO Center= -8.3D-01, 9.2D-01, 2.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.648714 3 O s 39 -5.524818 2 C s 43 -5.351834 2 C s 101 -4.742711 4 C s 103 4.473924 4 C py 133 -4.370086 5 C pz 155 4.306042 6 C s 41 -3.446574 2 C py 344 -3.292416 16 H s 194 -3.252557 8 C s Vector 110 Occ=0.000000D+00 E= 5.040956D-01 MO Center= -4.1D-03, 1.0D+00, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.731044 2 C s 155 9.406388 6 C s 194 -7.272124 8 C s 133 -5.787766 5 C pz 39 5.482792 2 C s 14 -5.078642 1 O s 344 -4.333274 16 H s 72 -3.890545 3 O s 131 3.648834 5 C px 162 3.520993 6 C pz center of mass -------------- x = -0.04503007 y = -0.02531857 z = 0.03848628 moments of inertia (a.u.) ------------------ 1480.132716400240 514.028595507793 420.046655004711 514.028595507793 1522.446096224621 -317.110032993189 420.046655004711 -317.110032993189 2186.263655665145 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.102353 -0.193762 -0.193762 2.489877 1 0 1 0 0.128595 -0.478038 -0.478038 1.084671 1 0 0 1 -1.021887 -0.157798 -0.157798 -0.706291 2 2 0 0 -40.069365 -326.454606 -326.454606 612.839847 2 1 1 0 3.685685 132.038968 132.038968 -260.392251 2 1 0 1 5.496926 108.743619 108.743619 -211.990313 2 0 2 0 -54.051037 -306.070215 -306.070215 558.089392 2 0 1 1 -6.606161 -78.810202 -78.810202 151.014242 2 0 0 2 -46.753231 -134.918526 -134.918526 223.083821 Line search: step= 1.00 grad=-9.4D-06 hess=-2.5D-04 energy= -551.617609 mode=negative new step= 2.00 predicted energy= -551.618373 -------- Step 12 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.72248977 0.13024627 1.45577500 2 C 6.0000 -1.51729161 1.24698674 0.74886047 3 O 8.0000 -1.63588099 2.32961656 1.24675185 4 C 6.0000 -1.07827293 1.05916064 -0.69446344 5 C 6.0000 0.45049209 1.00652955 -0.79294883 6 C 6.0000 1.12855791 -0.10321166 0.02702468 7 H 1.0000 0.87342443 0.02370722 1.08040910 8 C 6.0000 0.56996067 -1.46368988 -0.39902283 9 O 8.0000 -0.53106678 -1.84415706 -0.08071762 10 O 8.0000 1.36399263 -2.17810409 -1.17548596 11 N 7.0000 2.57201386 -0.08068486 -0.21261996 12 H 1.0000 -1.48290914 -0.65969996 0.93515743 13 H 1.0000 -1.42883002 1.92658936 -1.24726879 14 H 1.0000 -1.52554803 0.16482383 -1.12350060 15 H 1.0000 0.85491941 1.95777860 -0.44249564 16 H 1.0000 0.74076787 0.89044995 -1.83966435 17 H 1.0000 2.20147023 -1.67548413 -1.23529402 18 H 1.0000 3.09538812 -0.30502291 0.62354586 19 H 1.0000 2.87807255 0.82880467 -0.53236204 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 573.2050033718 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.5094994638 1.0631944388 -0.6850753142 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.12325E-06 Largest S eigenvalue : 6.12325E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.12D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 726.7 Time prior to 1st pass: 726.7 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176037395 -1.12D+03 3.48D-05 4.99D-05 732.7 d= 0,ls=0.0,diis 2 -551.6176114745 -7.74D-06 6.00D-06 1.87D-06 738.5 d= 0,ls=0.0,diis 3 -551.6176118141 -3.40D-07 1.91D-06 8.15D-07 744.4 Total DFT energy = -551.617611814114 One electron energy = -1889.538851968531 Coulomb energy = 836.381898075873 Exchange-Corr. energy = -71.665661293252 Nuclear repulsion energy = 573.205003371796 Numeric. integr. density = 78.000037729647 Total iterative time = 17.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056986D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566379 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.263735D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.398119 10 O s 219 0.249851 9 O s 252 0.245745 10 O s 190 0.228466 8 C s Vector 12 Occ=2.000000D+00 E=-1.226626D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.389324 1 O s 64 0.264524 3 O s 10 0.234000 1 O s 35 0.233600 2 C s 68 0.155527 3 O s Vector 13 Occ=2.000000D+00 E=-1.174650D+00 MO Center= 2.7D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.404507 9 O s 248 -0.306504 10 O s 223 0.298623 9 O s 252 -0.200140 10 O s Vector 14 Occ=2.000000D+00 E=-1.139018D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.393986 3 O s 6 -0.331378 1 O s 68 0.270321 3 O s 10 -0.215131 1 O s Vector 15 Occ=2.000000D+00 E=-1.053134D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419356 11 N s 281 0.227431 11 N s 151 0.223389 6 C s Vector 16 Occ=2.000000D+00 E=-9.240296D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304995 5 C s 93 0.265903 4 C s 277 -0.174089 11 N s Vector 17 Occ=2.000000D+00 E=-8.335036D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288928 6 C s 93 0.263312 4 C s 190 -0.161913 8 C s 277 0.162263 11 N s Vector 18 Occ=2.000000D+00 E=-7.588071D-01 MO Center= 2.2D-01, 3.6D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298640 5 C s 190 -0.202475 8 C s 93 -0.167640 4 C s 35 -0.163669 2 C s Vector 19 Occ=2.000000D+00 E=-7.215224D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259727 10 O px 190 -0.193094 8 C s 245 0.174760 10 O px 253 0.165171 10 O px 155 0.154148 6 C s Vector 20 Occ=2.000000D+00 E=-6.954949D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284825 1 O py 35 0.249976 2 C s 4 0.191616 1 O py 12 0.175585 1 O py Vector 21 Occ=2.000000D+00 E=-6.436646D-01 MO Center= 6.6D-01, -2.4D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.154985 8 C s Vector 22 Occ=2.000000D+00 E=-6.235062D-01 MO Center= 1.4D+00, 6.8D-02, -4.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.170321 11 N pz 362 0.162290 18 H s Vector 23 Occ=2.000000D+00 E=-6.028272D-01 MO Center= 8.7D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.183321 11 N px 152 0.168747 6 C px Vector 24 Occ=2.000000D+00 E=-5.914099D-01 MO Center= -3.2D-01, 3.4D-01, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.173439 2 C s Vector 25 Occ=2.000000D+00 E=-5.772824D-01 MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.203064 9 O px 101 0.155858 4 C s 224 0.152036 9 O px Vector 26 Occ=2.000000D+00 E=-5.533339D-01 MO Center= 4.3D-01, -7.0D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177221 10 O pz 191 0.171136 8 C px Vector 27 Occ=2.000000D+00 E=-5.421849D-01 MO Center= -7.9D-01, 4.5D-01, 4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.245055 4 C s 9 -0.186079 1 O pz 66 0.160485 3 O py 43 -0.153409 2 C s 159 -0.151175 6 C s Vector 28 Occ=2.000000D+00 E=-5.318218D-01 MO Center= -5.4D-01, 7.0D-01, 4.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.226758 4 C s 159 -0.175468 6 C s 36 -0.162546 2 C px Vector 29 Occ=2.000000D+00 E=-5.220762D-01 MO Center= -2.8D-01, 5.4D-01, 4.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.172160 10 O py Vector 30 Occ=2.000000D+00 E=-4.940366D-01 MO Center= -3.7D-02, -2.0D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.175278 5 C s 159 0.156043 6 C s Vector 31 Occ=2.000000D+00 E=-4.791969D-01 MO Center= -1.6D-01, -1.6D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.246361 6 C s 130 0.238511 5 C s 198 -0.215578 8 C s 250 0.176527 10 O py Vector 32 Occ=2.000000D+00 E=-4.632652D-01 MO Center= 2.8D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.173630 8 C s Vector 33 Occ=2.000000D+00 E=-4.484568D-01 MO Center= -1.4D-01, 5.5D-01, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.218744 5 C px 94 0.207469 4 C px 127 -0.180254 5 C px Vector 34 Occ=2.000000D+00 E=-4.302208D-01 MO Center= -7.6D-01, 6.8D-01, 5.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203311 1 O pz 13 0.163939 1 O pz Vector 35 Occ=2.000000D+00 E=-4.175168D-01 MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.353734 4 C s 159 -0.328060 6 C s 222 -0.250467 9 O pz 226 -0.225872 9 O pz 251 0.226997 10 O pz 255 0.212972 10 O pz 130 -0.204691 5 C s 218 -0.167639 9 O pz 155 -0.152220 6 C s 247 0.151653 10 O pz Vector 36 Occ=2.000000D+00 E=-4.005957D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.196679 9 O py 280 0.197487 11 N pz 284 0.192218 11 N pz 225 0.189526 9 O py 283 0.167427 11 N py 279 0.157577 11 N py 281 -0.152502 11 N s Vector 37 Occ=2.000000D+00 E=-3.882981D-01 MO Center= -1.5D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286255 3 O px 7 0.261395 1 O px 11 0.256275 1 O px 69 -0.250875 3 O px 61 -0.191335 3 O px 3 0.175815 1 O px Vector 38 Occ=2.000000D+00 E=-3.619769D-01 MO Center= 8.8D-01, -6.9D-01, -1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222219 9 O py 225 0.219874 9 O py 281 0.181317 11 N s 155 0.170981 6 C s 279 -0.165769 11 N py 283 -0.166484 11 N py 280 -0.157701 11 N pz 284 -0.156763 11 N pz 217 0.151813 9 O py Vector 39 Occ=2.000000D+00 E=-3.476146D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.447159 4 C s 67 -0.342668 3 O pz 71 -0.315904 3 O pz 159 -0.279904 6 C s 63 -0.232926 3 O pz 43 -0.199752 2 C s Vector 40 Occ=0.000000D+00 E=-2.274065D-02 MO Center= 3.3D+00, 4.6D-01, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.852669 2 C s 159 1.748087 6 C s 160 1.393218 6 C px 364 -1.185357 18 H s 130 1.147389 5 C s 374 -1.051197 19 H s 198 0.859099 8 C s 344 -0.785812 16 H s 334 -0.709468 15 H s 101 -0.670888 4 C s Vector 41 Occ=0.000000D+00 E=-3.365105D-03 MO Center= 9.0D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.469330 4 C s 344 -2.292045 16 H s 198 2.132018 8 C s 314 -1.649209 13 H s 159 -1.384733 6 C s 364 1.224662 18 H s 178 1.152459 7 H s 133 -0.850686 5 C pz 161 0.814374 6 C py 162 -0.604704 6 C pz Vector 42 Occ=0.000000D+00 E= 5.920940D-03 MO Center= 1.5D+00, 1.0D-01, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.403320 8 C s 334 2.373217 15 H s 161 1.787673 6 C py 130 -1.762622 5 C s 43 -1.468357 2 C s 354 -1.461100 17 H s 131 -1.394630 5 C px 159 -1.397854 6 C s 133 -1.386979 5 C pz 344 -1.293484 16 H s Vector 43 Occ=0.000000D+00 E= 7.914950D-03 MO Center= 6.6D-01, 1.5D-01, -9.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.320596 8 C s 178 -2.847840 7 H s 374 1.940060 19 H s 43 1.768419 2 C s 162 1.601399 6 C pz 130 -1.405451 5 C s 200 1.258843 8 C py 324 -1.179880 14 H s 159 -1.060303 6 C s 101 0.964321 4 C s Vector 44 Occ=0.000000D+00 E= 1.933232D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.080596 4 C s 354 2.087070 17 H s 314 -1.872316 13 H s 198 -1.319439 8 C s 159 -1.098282 6 C s 199 -1.021587 8 C px 103 0.807938 4 C py 324 -0.768986 14 H s 43 0.727927 2 C s 131 0.700918 5 C px Vector 45 Occ=0.000000D+00 E= 3.249173D-02 MO Center= -5.0D-01, 3.4D-02, -7.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.674382 6 C s 101 -7.600505 4 C s 130 5.860301 5 C s 198 -5.548706 8 C s 324 3.875982 14 H s 344 -3.373896 16 H s 103 2.829750 4 C py 314 -2.612685 13 H s 131 -2.401215 5 C px 374 2.365249 19 H s Vector 46 Occ=0.000000D+00 E= 3.328811D-02 MO Center= 1.2D+00, 2.8D-01, -1.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.663018 4 C s 159 -3.901716 6 C s 178 3.901076 7 H s 160 3.322213 6 C px 314 -2.974327 13 H s 344 2.627449 16 H s 364 -2.323048 18 H s 43 -2.305732 2 C s 133 1.872676 5 C pz 161 -1.534472 6 C py Vector 47 Occ=0.000000D+00 E= 3.617692D-02 MO Center= 8.3D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.810568 4 C s 198 -5.505294 8 C s 43 -3.763273 2 C s 314 3.508405 13 H s 334 3.196156 15 H s 324 -2.817167 14 H s 103 -2.608350 4 C py 130 2.534402 5 C s 344 -2.546692 16 H s 354 2.349599 17 H s Vector 48 Occ=0.000000D+00 E= 4.693064D-02 MO Center= -5.0D-02, 1.7D-02, 1.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.510670 2 C s 198 5.973964 8 C s 130 -5.438563 5 C s 334 4.917208 15 H s 101 -4.741402 4 C s 324 4.602616 14 H s 103 3.320256 4 C py 344 -3.075380 16 H s 304 -2.981731 12 H s 161 2.771581 6 C py Vector 49 Occ=0.000000D+00 E= 4.958813D-02 MO Center= -7.0D-01, 5.2D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.188293 4 C s 178 -4.127931 7 H s 131 3.277647 5 C px 162 3.076112 6 C pz 344 -3.072057 16 H s 132 -2.938878 5 C py 334 2.626041 15 H s 102 1.962955 4 C px 200 -1.654574 8 C py 133 -1.564684 5 C pz Vector 50 Occ=0.000000D+00 E= 5.506203D-02 MO Center= -2.3D-01, 5.2D-01, 3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.392175 2 C s 198 -3.993780 8 C s 285 3.455453 11 N s 334 3.009508 15 H s 160 -2.971337 6 C px 178 -2.648911 7 H s 200 -2.466198 8 C py 131 2.387664 5 C px 161 -2.292911 6 C py 132 -2.149264 5 C py Vector 51 Occ=0.000000D+00 E= 6.714091D-02 MO Center= 1.0D-01, 3.2D-01, 2.2D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -6.058833 8 C s 43 5.818969 2 C s 178 4.456369 7 H s 101 -3.825708 4 C s 159 3.754601 6 C s 314 3.372559 13 H s 130 3.307849 5 C s 161 -3.310680 6 C py 364 -3.133498 18 H s 334 -3.020200 15 H s Vector 52 Occ=0.000000D+00 E= 7.897473D-02 MO Center= 6.6D-01, -1.8D-01, -3.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.527183 11 N s 101 -5.266227 4 C s 131 -3.895503 5 C px 160 -3.469888 6 C px 178 3.165023 7 H s 324 -2.869867 14 H s 198 -2.729596 8 C s 374 2.195351 19 H s 130 -2.013901 5 C s 200 -2.011224 8 C py Vector 53 Occ=0.000000D+00 E= 8.280597D-02 MO Center= -1.1D+00, 2.9D-01, 3.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.164837 4 C s 43 -11.009723 2 C s 130 4.155012 5 C s 46 3.494225 2 C pz 104 3.306050 4 C pz 162 3.299246 6 C pz 200 -3.226389 8 C py 45 3.116655 2 C py 160 -3.103153 6 C px 285 2.612750 11 N s Vector 54 Occ=0.000000D+00 E= 9.064219D-02 MO Center= 5.3D-02, -1.4D-01, -5.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.546899 4 C s 159 -8.312049 6 C s 43 -7.678562 2 C s 160 -7.439970 6 C px 285 6.211639 11 N s 324 3.845642 14 H s 178 3.766777 7 H s 130 -3.087683 5 C s 314 -2.798503 13 H s 46 2.764638 2 C pz Vector 55 Occ=0.000000D+00 E= 9.481303D-02 MO Center= 1.5D-01, -2.6D-01, -5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.806702 8 C s 43 9.404426 2 C s 130 -7.955654 5 C s 161 7.806111 6 C py 101 -7.183156 4 C s 104 -5.411025 4 C pz 200 3.694839 8 C py 159 -3.066217 6 C s 199 3.041501 8 C px 324 -2.894636 14 H s Vector 56 Occ=0.000000D+00 E= 9.928167D-02 MO Center= -5.0D-02, 2.8D-01, 2.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.288428 4 C s 159 -6.247354 6 C s 43 4.314963 2 C s 161 -3.779452 6 C py 130 -3.704838 5 C s 102 3.125102 4 C px 131 3.043222 5 C px 72 -2.714165 3 O s 200 2.722078 8 C py 160 1.809890 6 C px Vector 57 Occ=0.000000D+00 E= 1.041725D-01 MO Center= -5.3D-01, 1.7D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.288485 4 C s 159 -9.109953 6 C s 131 8.058043 5 C px 162 5.390116 6 C pz 102 4.513749 4 C px 201 -3.599669 8 C pz 43 -3.575148 2 C s 161 -3.520562 6 C py 46 3.134483 2 C pz 178 -2.553488 7 H s Vector 58 Occ=0.000000D+00 E= 1.096322D-01 MO Center= 5.8D-01, 2.0D-01, -9.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.324208 6 C s 130 15.626429 5 C s 198 -14.261229 8 C s 101 -12.116437 4 C s 160 7.985181 6 C px 285 -7.233863 11 N s 162 -5.531251 6 C pz 199 -5.089391 8 C px 102 -4.809332 4 C px 200 -4.232079 8 C py Vector 59 Occ=0.000000D+00 E= 1.184752D-01 MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.166640 8 C s 43 10.705241 2 C s 161 4.561302 6 C py 314 -4.214252 13 H s 132 3.927196 5 C py 101 -3.875315 4 C s 133 -3.697872 5 C pz 344 -3.672867 16 H s 334 -3.652118 15 H s 200 3.269968 8 C py Vector 60 Occ=0.000000D+00 E= 1.232034D-01 MO Center= 8.7D-01, 3.2D-01, 5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.141423 4 C s 159 -15.921843 6 C s 131 8.666968 5 C px 178 7.498677 7 H s 130 -7.198165 5 C s 43 -4.883453 2 C s 162 -3.527864 6 C pz 102 3.386950 4 C px 304 2.556135 12 H s 133 2.408164 5 C pz Vector 61 Occ=0.000000D+00 E= 1.306206D-01 MO Center= 5.3D-01, 3.9D-02, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.383469 2 C s 198 -17.259319 8 C s 104 -8.629802 4 C pz 161 -8.085319 6 C py 159 7.537989 6 C s 131 7.045861 5 C px 101 -6.052944 4 C s 178 -5.608420 7 H s 130 5.231174 5 C s 133 4.985888 5 C pz Vector 62 Occ=0.000000D+00 E= 1.356217D-01 MO Center= -6.3D-01, 9.1D-01, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.592027 8 C s 130 -8.403778 5 C s 178 6.864225 7 H s 159 -5.908624 6 C s 132 5.680291 5 C py 161 5.527797 6 C py 101 -5.251221 4 C s 334 -4.869500 15 H s 102 4.283566 4 C px 43 4.074944 2 C s Vector 63 Occ=0.000000D+00 E= 1.399335D-01 MO Center= 6.3D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.316267 8 C s 159 24.793447 6 C s 130 19.212777 5 C s 101 -17.763095 4 C s 161 -10.832685 6 C py 162 -9.452150 6 C pz 131 -8.441869 5 C px 285 -7.283441 11 N s 133 6.925359 5 C pz 199 -6.842835 8 C px Vector 64 Occ=0.000000D+00 E= 1.438866D-01 MO Center= 3.7D-02, 1.5D-01, -1.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.673667 8 C s 101 21.294623 4 C s 159 -18.195774 6 C s 43 -16.408557 2 C s 130 -11.595750 5 C s 161 8.065036 6 C py 46 6.650374 2 C pz 200 6.658726 8 C py 104 5.451729 4 C pz 344 5.290582 16 H s Vector 65 Occ=0.000000D+00 E= 1.475864D-01 MO Center= -4.2D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.358466 14 H s 101 -7.920998 4 C s 103 7.931054 4 C py 130 -5.813035 5 C s 43 4.453378 2 C s 314 -4.467768 13 H s 199 4.185454 8 C px 344 3.861558 16 H s 162 -3.390067 6 C pz 334 -3.181210 15 H s Vector 66 Occ=0.000000D+00 E= 1.512953D-01 MO Center= 1.0D+00, 9.1D-01, -2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.260253 4 C s 178 -7.865996 7 H s 162 7.738515 6 C pz 43 -7.584137 2 C s 132 -6.670470 5 C py 103 6.414325 4 C py 160 5.865854 6 C px 285 -5.394626 11 N s 133 -5.193969 5 C pz 324 5.164147 14 H s Vector 67 Occ=0.000000D+00 E= 1.616255D-01 MO Center= 3.8D-02, 1.8D-01, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.881086 4 C s 198 8.321681 8 C s 344 7.533728 16 H s 324 -6.948099 14 H s 132 6.758371 5 C py 159 -5.707550 6 C s 160 5.382476 6 C px 133 5.169715 5 C pz 334 -4.986514 15 H s 43 -3.839844 2 C s Vector 68 Occ=0.000000D+00 E= 1.650015D-01 MO Center= -8.2D-02, 3.9D-01, 2.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.336571 2 C s 198 -15.791382 8 C s 102 11.940551 4 C px 161 -8.952578 6 C py 160 8.364951 6 C px 159 -7.280562 6 C s 46 -6.904512 2 C pz 131 6.802000 5 C px 133 5.754591 5 C pz 314 5.298978 13 H s Vector 69 Occ=0.000000D+00 E= 1.684136D-01 MO Center= 1.3D+00, -4.5D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.527093 4 C s 159 -19.980118 6 C s 43 -13.610008 2 C s 131 8.482118 5 C px 102 6.769160 4 C px 161 -6.280900 6 C py 198 -5.721345 8 C s 133 4.550204 5 C pz 104 4.381155 4 C pz 132 -3.858491 5 C py Vector 70 Occ=0.000000D+00 E= 1.737335D-01 MO Center= 1.0D-01, 8.7D-01, 8.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.251809 2 C s 130 -24.001356 5 C s 159 -19.759267 6 C s 198 14.677352 8 C s 131 8.589917 5 C px 102 8.376161 4 C px 334 6.732092 15 H s 132 -5.987165 5 C py 46 -5.658476 2 C pz 324 5.426351 14 H s Vector 71 Occ=0.000000D+00 E= 1.807420D-01 MO Center= 9.5D-01, 1.5D-01, -8.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.805724 4 C s 43 -19.336495 2 C s 159 -12.257854 6 C s 132 -9.487484 5 C py 104 8.247726 4 C pz 103 7.144924 4 C py 162 5.567614 6 C pz 334 5.210082 15 H s 131 5.165006 5 C px 46 4.592852 2 C pz Vector 72 Occ=0.000000D+00 E= 1.984645D-01 MO Center= 1.8D+00, 6.7D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.184442 4 C s 159 -25.046012 6 C s 131 14.397265 5 C px 130 -11.078260 5 C s 102 9.821251 4 C px 178 5.790067 7 H s 198 5.627621 8 C s 133 3.758235 5 C pz 132 -3.733958 5 C py 334 -3.357782 15 H s Vector 73 Occ=0.000000D+00 E= 2.029823D-01 MO Center= 1.1D+00, 4.7D-01, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.377630 4 C s 159 -33.009337 6 C s 198 19.201668 8 C s 130 -18.230166 5 C s 131 15.634343 5 C px 162 12.266098 6 C pz 43 -9.777226 2 C s 102 9.103203 4 C px 285 7.091809 11 N s 178 -6.556748 7 H s Vector 74 Occ=0.000000D+00 E= 2.131465D-01 MO Center= 1.1D+00, 3.0D-02, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.295599 4 C s 43 -27.955926 2 C s 198 -26.676639 8 C s 130 12.735470 5 C s 161 -10.461572 6 C py 132 -10.023399 5 C py 162 9.359337 6 C pz 104 8.565424 4 C pz 285 8.603497 11 N s 131 7.758052 5 C px Vector 75 Occ=0.000000D+00 E= 2.187535D-01 MO Center= 9.7D-01, -2.5D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 20.994718 8 C s 101 12.582500 4 C s 285 -9.428351 11 N s 160 7.817121 6 C px 178 -7.145593 7 H s 162 6.971258 6 C pz 155 6.159304 6 C s 200 5.442860 8 C py 43 -5.189516 2 C s 159 -4.595647 6 C s Vector 76 Occ=0.000000D+00 E= 2.266309D-01 MO Center= 4.0D-01, 5.6D-02, 3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.551769 2 C s 198 -7.695379 8 C s 161 -6.873900 6 C py 159 -5.098421 6 C s 162 -4.799806 6 C pz 14 -4.139676 1 O s 101 4.097004 4 C s 285 4.115832 11 N s 199 -4.089653 8 C px 304 -4.084318 12 H s Vector 77 Occ=0.000000D+00 E= 2.338846D-01 MO Center= -3.0D-01, -6.4D-01, 2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.291941 8 C s 130 -10.774971 5 C s 159 -9.247480 6 C s 161 7.277371 6 C py 43 5.439814 2 C s 133 -4.738293 5 C pz 194 -3.608178 8 C s 160 3.389234 6 C px 200 3.150495 8 C py 126 2.574025 5 C s Vector 78 Occ=0.000000D+00 E= 2.420126D-01 MO Center= -1.6D-01, 5.4D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.725546 4 C s 43 13.566234 2 C s 198 10.558026 8 C s 104 -8.244536 4 C pz 130 -8.123878 5 C s 132 7.002627 5 C py 133 6.073217 5 C pz 334 -4.567593 15 H s 343 3.791503 16 H s 344 3.714284 16 H s Vector 79 Occ=0.000000D+00 E= 2.454348D-01 MO Center= -3.6D-01, -7.2D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.815876 2 C s 101 -11.145585 4 C s 159 5.260431 6 C s 39 5.219573 2 C s 285 4.878935 11 N s 194 -4.604267 8 C s 14 -4.566643 1 O s 198 -4.417218 8 C s 46 -2.986957 2 C pz 227 2.874593 9 O s Vector 80 Occ=0.000000D+00 E= 2.547509D-01 MO Center= -4.6D-01, 3.1D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.603637 2 C s 198 -13.760536 8 C s 161 -8.554584 6 C py 101 -6.452974 4 C s 285 5.180725 11 N s 104 -4.662170 4 C pz 103 -4.418495 4 C py 133 4.432131 5 C pz 131 4.328065 5 C px 46 -4.042385 2 C pz Vector 81 Occ=0.000000D+00 E= 2.626432D-01 MO Center= 4.7D-02, 9.9D-01, -3.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.008894 2 C s 101 -15.891809 4 C s 104 -9.534332 4 C pz 131 9.349262 5 C px 130 -8.711265 5 C s 46 -7.570966 2 C pz 344 -6.698918 16 H s 44 5.922473 2 C px 14 -5.859063 1 O s 102 5.551203 4 C px Vector 82 Occ=0.000000D+00 E= 2.657348D-01 MO Center= 2.9D-01, 4.4D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.501762 6 C s 130 15.561112 5 C s 101 -11.094351 4 C s 198 -10.901584 8 C s 285 -9.246621 11 N s 103 7.716418 4 C py 102 -5.510332 4 C px 126 -5.459023 5 C s 132 -5.078826 5 C py 314 -4.468448 13 H s Vector 83 Occ=0.000000D+00 E= 2.727299D-01 MO Center= 9.3D-01, -7.6D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.983111 6 C s 285 -9.725349 11 N s 101 -8.843149 4 C s 178 -6.228007 7 H s 160 5.550471 6 C px 130 5.469420 5 C s 131 -5.351350 5 C px 198 4.601285 8 C s 133 -4.254997 5 C pz 132 -3.991476 5 C py Vector 84 Occ=0.000000D+00 E= 2.829289D-01 MO Center= 2.8D-01, -6.6D-01, 4.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.138936 4 C s 159 -25.529763 6 C s 43 -19.440605 2 C s 198 15.791781 8 C s 130 -11.472120 5 C s 162 8.892882 6 C pz 104 8.689575 4 C pz 161 8.486990 6 C py 285 7.044149 11 N s 131 6.645636 5 C px Vector 85 Occ=0.000000D+00 E= 2.911539D-01 MO Center= 3.2D-01, -2.5D-01, -5.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.939271 8 C s 159 -23.995616 6 C s 130 -19.436901 5 C s 101 19.155392 4 C s 285 13.832375 11 N s 162 12.162873 6 C pz 160 -10.043444 6 C px 43 -8.199471 2 C s 161 7.916495 6 C py 178 -7.619264 7 H s Vector 86 Occ=0.000000D+00 E= 2.949360D-01 MO Center= -3.2D-01, 6.1D-02, 5.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.030284 4 C s 159 -34.048967 6 C s 198 22.364366 8 C s 130 -18.493307 5 C s 43 -12.095729 2 C s 131 6.800580 5 C px 285 6.644244 11 N s 200 6.245793 8 C py 102 5.693795 4 C px 104 4.576728 4 C pz Vector 87 Occ=0.000000D+00 E= 3.012817D-01 MO Center= -2.0D-01, -4.5D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.426344 4 C s 43 -12.896322 2 C s 160 -8.154225 6 C px 285 7.675533 11 N s 103 7.333924 4 C py 159 -6.256893 6 C s 324 5.963522 14 H s 132 -5.784847 5 C py 198 -5.670230 8 C s 162 5.398123 6 C pz Vector 88 Occ=0.000000D+00 E= 3.073109D-01 MO Center= 4.6D-01, -1.1D+00, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.507952 11 N s 198 -4.616180 8 C s 131 -4.319990 5 C px 200 -4.265529 8 C py 101 -4.079222 4 C s 353 -3.779924 17 H s 43 3.536293 2 C s 363 -3.341984 18 H s 103 -3.270867 4 C py 159 3.096557 6 C s Vector 89 Occ=0.000000D+00 E= 3.111881D-01 MO Center= -2.9D-01, -5.8D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.693057 4 C s 159 -12.212723 6 C s 198 10.884559 8 C s 43 -6.520622 2 C s 160 6.495946 6 C px 103 -6.009419 4 C py 161 5.996182 6 C py 285 -5.665860 11 N s 130 -5.314865 5 C s 303 5.076917 12 H s Vector 90 Occ=0.000000D+00 E= 3.158096D-01 MO Center= -1.0D+00, -1.2D-01, 5.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.229679 4 C s 43 -8.405610 2 C s 159 -8.366578 6 C s 160 7.431021 6 C px 198 4.664353 8 C s 130 -4.300387 5 C s 14 3.787663 1 O s 39 -3.536957 2 C s 304 3.551515 12 H s 324 -3.524459 14 H s Vector 91 Occ=0.000000D+00 E= 3.228339D-01 MO Center= -1.9D-01, -4.9D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.342224 4 C s 162 8.562345 6 C pz 198 -7.547991 8 C s 159 -6.610799 6 C s 43 -6.138781 2 C s 324 -4.524577 14 H s 161 -4.456849 6 C py 178 -4.322795 7 H s 256 4.148473 10 O s 103 -3.695184 4 C py Vector 92 Occ=0.000000D+00 E= 3.282783D-01 MO Center= -3.3D-01, 2.2D-01, 4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.143581 4 C s 43 -23.054156 2 C s 159 -14.271033 6 C s 162 9.960900 6 C pz 160 -8.809726 6 C px 198 7.754336 8 C s 303 7.137092 12 H s 131 5.889624 5 C px 104 4.849556 4 C pz 14 -4.609432 1 O s Vector 93 Occ=0.000000D+00 E= 3.316438D-01 MO Center= -1.6D-01, 1.1D+00, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.297058 4 C s 43 -12.838435 2 C s 159 -6.584502 6 C s 162 -5.156574 6 C pz 178 5.133858 7 H s 130 5.048502 5 C s 256 -4.765797 10 O s 103 -4.737179 4 C py 39 -4.367144 2 C s 104 4.097343 4 C pz Vector 94 Occ=0.000000D+00 E= 3.411222D-01 MO Center= -8.1D-01, -5.9D-01, 5.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.342657 8 C s 43 -8.504382 2 C s 103 8.472637 4 C py 161 8.483963 6 C py 102 -6.700110 4 C px 314 -6.702252 13 H s 101 -4.408001 4 C s 160 -4.371282 6 C px 201 4.287047 8 C pz 130 -4.206216 5 C s Vector 95 Occ=0.000000D+00 E= 3.424137D-01 MO Center= -7.6D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.474406 4 C s 159 -18.356860 6 C s 198 17.291679 8 C s 130 -9.746211 5 C s 160 7.668890 6 C px 285 -6.869702 11 N s 161 5.332329 6 C py 102 4.558462 4 C px 256 -3.819748 10 O s 162 3.722606 6 C pz Vector 96 Occ=0.000000D+00 E= 3.567069D-01 MO Center= -8.3D-01, 9.3D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.878970 11 N s 43 7.133926 2 C s 178 6.100232 7 H s 101 5.723077 4 C s 162 -5.676963 6 C pz 46 -5.391995 2 C pz 131 5.069935 5 C px 160 -5.078073 6 C px 102 5.032350 4 C px 227 -4.387257 9 O s Vector 97 Occ=0.000000D+00 E= 3.657341D-01 MO Center= -8.7D-01, 5.5D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.488711 2 C s 285 12.998354 11 N s 101 -11.963456 4 C s 160 -5.609736 6 C px 130 -5.371458 5 C s 104 -4.961276 4 C pz 103 4.294159 4 C py 303 3.803077 12 H s 353 -3.457034 17 H s 72 -3.390408 3 O s Vector 98 Occ=0.000000D+00 E= 3.775470D-01 MO Center= -9.4D-02, 8.0D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.686977 5 C s 198 -26.548786 8 C s 159 22.902897 6 C s 43 -19.078644 2 C s 101 17.901040 4 C s 161 -9.352105 6 C py 285 -8.130573 11 N s 178 -6.813807 7 H s 46 6.604048 2 C pz 177 -6.423129 7 H s Vector 99 Occ=0.000000D+00 E= 3.840855D-01 MO Center= -3.5D-01, 1.1D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.836596 2 C s 130 -13.539576 5 C s 159 -12.789352 6 C s 72 -7.065853 3 O s 198 6.198402 8 C s 102 6.001429 4 C px 131 5.542561 5 C px 46 -4.788627 2 C pz 285 -4.574100 11 N s 324 4.493136 14 H s Vector 100 Occ=0.000000D+00 E= 3.939350D-01 MO Center= 6.3D-01, -6.1D-01, -7.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.054783 4 C s 159 -24.626377 6 C s 256 14.486428 10 O s 198 -13.579611 8 C s 131 12.282975 5 C px 102 10.260573 4 C px 285 10.166812 11 N s 162 8.861106 6 C pz 132 -7.844634 5 C py 130 -7.610733 5 C s Vector 101 Occ=0.000000D+00 E= 4.034401D-01 MO Center= -5.0D-01, -6.3D-01, -5.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.415488 4 C s 159 -17.700102 6 C s 130 -10.772654 5 C s 285 10.773226 11 N s 162 9.150715 6 C pz 256 8.571053 10 O s 43 -7.726086 2 C s 132 -7.053187 5 C py 131 6.718508 5 C px 103 5.719625 4 C py Vector 102 Occ=0.000000D+00 E= 4.140862D-01 MO Center= -3.8D-02, -3.0D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.558927 4 C s 159 -21.751929 6 C s 198 -15.473239 8 C s 285 14.821050 11 N s 131 11.753582 5 C px 102 10.408552 4 C px 14 -9.537797 1 O s 43 9.583453 2 C s 161 -8.808362 6 C py 130 -7.725365 5 C s Vector 103 Occ=0.000000D+00 E= 4.214646D-01 MO Center= -4.1D-01, -1.8D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.673208 2 C s 101 -23.949200 4 C s 14 -14.440762 1 O s 159 8.785189 6 C s 303 8.625586 12 H s 39 7.597120 2 C s 227 -5.293931 9 O s 285 -4.978851 11 N s 45 -4.369067 2 C py 198 4.057945 8 C s Vector 104 Occ=0.000000D+00 E= 4.350424D-01 MO Center= -2.2D-01, 2.8D-01, 8.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.996224 4 C s 159 -12.088904 6 C s 14 -5.833576 1 O s 102 5.225714 4 C px 130 -5.120849 5 C s 285 4.891879 11 N s 131 4.811816 5 C px 126 -4.628614 5 C s 132 -4.589424 5 C py 256 -2.903565 10 O s Vector 105 Occ=0.000000D+00 E= 4.503946D-01 MO Center= 1.8D-01, -5.1D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.507619 4 C s 285 8.652918 11 N s 256 -5.868371 10 O s 43 -5.276114 2 C s 162 5.185594 6 C pz 160 -4.912904 6 C px 39 4.730372 2 C s 303 -4.646895 12 H s 159 -4.457235 6 C s 198 4.162109 8 C s Vector 106 Occ=0.000000D+00 E= 4.651069D-01 MO Center= -5.2D-01, 3.9D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.726481 2 C s 198 -8.489904 8 C s 14 -8.015682 1 O s 285 -6.694317 11 N s 39 6.226933 2 C s 103 5.825286 4 C py 101 -5.687017 4 C s 227 5.548586 9 O s 132 -5.325088 5 C py 160 4.642808 6 C px Vector 107 Occ=0.000000D+00 E= 4.696403D-01 MO Center= -1.7D-01, 3.4D-01, -3.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 32.617520 8 C s 159 -23.325751 6 C s 130 -20.802199 5 C s 101 13.381167 4 C s 97 10.322949 4 C s 200 7.965266 8 C py 161 6.989158 6 C py 43 6.580581 2 C s 227 -6.400360 9 O s 131 6.101299 5 C px Vector 108 Occ=0.000000D+00 E= 4.768529D-01 MO Center= 9.4D-01, 1.6D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.927263 8 C s 256 -6.112664 10 O s 194 5.516620 8 C s 155 4.746021 6 C s 126 4.681059 5 C s 101 -4.285705 4 C s 285 -4.176190 11 N s 161 4.055995 6 C py 200 4.054055 8 C py 227 -3.865587 9 O s Vector 109 Occ=0.000000D+00 E= 4.959743D-01 MO Center= -8.2D-01, 9.1D-01, 2.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.600062 3 O s 39 -5.495996 2 C s 43 -5.260370 2 C s 101 -4.646468 4 C s 103 4.413057 4 C py 133 -4.404175 5 C pz 155 4.413959 6 C s 41 -3.443729 2 C py 194 -3.337765 8 C s 344 -3.325057 16 H s Vector 110 Occ=0.000000D+00 E= 5.041543D-01 MO Center= -8.7D-03, 1.0D+00, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.851589 2 C s 155 9.338526 6 C s 194 -7.256755 8 C s 133 -5.754405 5 C pz 39 5.498008 2 C s 14 -5.076884 1 O s 344 -4.308129 16 H s 72 -3.986216 3 O s 131 3.672893 5 C px 162 3.492329 6 C pz center of mass -------------- x = -0.04473944 y = -0.02562855 z = 0.03879370 moments of inertia (a.u.) ------------------ 1479.350030124997 513.031377730788 419.931352223828 513.031377730788 1521.568542373935 -316.402029878832 419.931352223828 -316.402029878832 2185.006489087487 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.103086 -0.203207 -0.203207 2.509499 1 0 1 0 0.127230 -0.467982 -0.467982 1.063194 1 0 0 1 -1.022394 -0.168659 -0.168659 -0.685075 2 2 0 0 -40.064176 -326.270070 -326.270070 612.475964 2 1 1 0 3.670318 131.777664 131.777664 -259.885011 2 1 0 1 5.498246 108.716301 108.716301 -211.934357 2 0 2 0 -54.038903 -305.926592 -305.926592 557.814280 2 0 1 1 -6.595217 -78.627215 -78.627215 150.659213 2 0 0 2 -46.758933 -134.869677 -134.869677 222.980422 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.255034 0.246130 2.751016 -0.000178 -0.000259 -0.000119 2 C -2.867265 2.356463 1.415141 -0.000072 0.000729 0.000231 3 O -3.091367 4.402337 2.356019 0.000213 -0.000661 -0.000343 4 C -2.037640 2.001523 -1.312346 -0.000208 -0.000100 0.000007 5 C 0.851307 1.902065 -1.498456 -0.000001 0.000243 -0.000049 6 C 2.132665 -0.195042 0.051069 0.000235 0.000264 0.000412 7 H 1.650533 0.044800 2.041677 -0.000156 -0.000168 -0.000155 8 C 1.077069 -2.765973 -0.754044 0.000754 0.000256 -0.000236 9 O -1.003571 -3.484952 -0.152534 -0.001012 -0.000295 0.000459 10 O 2.577572 -4.116020 -2.221346 0.000457 0.000038 -0.000370 11 N 4.860401 -0.152472 -0.401793 0.000049 -0.000104 0.000253 12 H -2.802292 -1.246652 1.767191 0.000139 0.000102 0.000147 13 H -2.700097 3.640726 -2.356996 0.000050 0.000012 0.000051 14 H -2.882868 0.311472 -2.123108 -0.000050 0.000021 0.000033 15 H 1.615563 3.699665 -0.836196 0.000131 -0.000025 -0.000079 16 H 1.399848 1.682706 -3.476462 -0.000008 0.000043 -0.000065 17 H 4.160176 -3.166206 -2.334367 -0.000231 -0.000112 0.000075 18 H 5.849435 -0.576410 1.178331 -0.000047 0.000060 0.000034 19 H 5.438768 1.566214 -1.006018 -0.000066 -0.000045 -0.000287 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.39 | ---------------------------------------- | WALL | 0.01 | 11.41 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 12 -551.61761181 -2.6D-04 0.00114 0.00016 0.00409 0.01167 766.1 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33751 0.00015 2 Stretch 1 12 0.97594 -0.00012 3 Stretch 2 3 1.19752 -0.00076 4 Stretch 2 4 1.52026 -0.00012 5 Stretch 4 5 1.53284 0.00010 6 Stretch 4 13 1.08670 -0.00003 7 Stretch 4 14 1.08810 -0.00001 8 Stretch 5 6 1.53742 0.00017 9 Stretch 5 15 1.09145 0.00000 10 Stretch 5 16 1.09240 0.00005 11 Stretch 6 7 1.09125 -0.00013 12 Stretch 6 8 1.53116 0.00013 13 Stretch 6 11 1.46339 -0.00007 14 Stretch 8 9 1.20762 0.00114 15 Stretch 8 10 1.32052 0.00035 16 Stretch 10 17 0.97856 -0.00026 17 Stretch 11 18 1.01164 -0.00001 18 Stretch 11 19 1.01147 0.00003 19 Bend 1 2 3 121.32529 0.00005 20 Bend 1 2 4 116.29090 -0.00001 21 Bend 2 1 12 110.86758 0.00002 22 Bend 2 4 5 110.68633 -0.00003 23 Bend 2 4 13 106.92864 0.00003 24 Bend 2 4 14 110.92746 -0.00003 25 Bend 3 2 4 122.34534 -0.00004 26 Bend 4 5 6 115.49210 -0.00009 27 Bend 4 5 15 108.60263 0.00008 28 Bend 4 5 16 109.28258 0.00000 29 Bend 5 4 13 108.44867 -0.00002 30 Bend 5 4 14 110.88004 0.00005 31 Bend 5 6 7 109.13355 -0.00001 32 Bend 5 6 8 109.39348 0.00002 33 Bend 5 6 11 109.66882 -0.00000 34 Bend 6 5 15 107.12313 -0.00002 35 Bend 6 5 16 108.49017 0.00007 36 Bend 6 8 9 122.63017 -0.00004 37 Bend 6 8 10 115.14732 -0.00007 38 Bend 6 11 18 111.81038 -0.00003 39 Bend 6 11 19 111.35063 -0.00000 40 Bend 7 6 8 106.65713 -0.00002 41 Bend 7 6 11 112.76196 0.00004 42 Bend 8 6 11 109.14513 -0.00003 43 Bend 8 10 17 105.82317 -0.00005 44 Bend 9 8 10 122.19260 0.00011 45 Bend 13 4 14 108.83808 0.00000 46 Bend 15 5 16 107.56644 -0.00004 47 Bend 18 11 19 107.70620 0.00005 48 Torsion 1 2 4 5 -90.12532 -0.00002 49 Torsion 1 2 4 13 151.93684 0.00001 50 Torsion 1 2 4 14 33.39813 0.00001 51 Torsion 2 4 5 6 58.45063 -0.00004 52 Torsion 2 4 5 15 -61.85751 -0.00001 53 Torsion 2 4 5 16 -178.93095 -0.00002 54 Torsion 3 2 1 12 -173.25952 0.00009 55 Torsion 3 2 4 5 87.64509 -0.00003 56 Torsion 3 2 4 13 -30.29274 -0.00000 57 Torsion 3 2 4 14 -148.83145 -0.00001 58 Torsion 4 2 1 12 4.53542 0.00008 59 Torsion 4 5 6 7 -58.91786 0.00001 60 Torsion 4 5 6 8 57.42788 -0.00000 61 Torsion 4 5 6 11 177.10167 -0.00003 62 Torsion 5 6 8 9 -74.43427 -0.00003 63 Torsion 5 6 8 10 103.61545 -0.00004 64 Torsion 5 6 11 18 143.63792 -0.00003 65 Torsion 5 6 11 19 23.09685 -0.00007 66 Torsion 6 5 4 13 175.45607 -0.00004 67 Torsion 6 5 4 14 -65.10016 -0.00002 68 Torsion 6 8 10 17 5.10270 0.00002 69 Torsion 7 6 5 15 62.19304 0.00004 70 Torsion 7 6 5 16 178.04352 0.00002 71 Torsion 7 6 8 9 43.47249 -0.00004 72 Torsion 7 6 8 10 -138.47779 -0.00005 73 Torsion 7 6 11 18 21.80445 -0.00005 74 Torsion 7 6 11 19 -98.73663 -0.00009 75 Torsion 8 6 5 15 178.53878 0.00002 76 Torsion 8 6 5 16 -65.61074 0.00000 77 Torsion 8 6 11 18 -96.53638 -0.00002 78 Torsion 8 6 11 19 142.92255 -0.00007 79 Torsion 9 8 6 11 165.57025 -0.00002 80 Torsion 9 8 10 17 -176.83814 0.00001 81 Torsion 10 8 6 11 -16.38003 -0.00003 82 Torsion 11 6 5 15 -61.78743 -0.00001 83 Torsion 11 6 5 16 54.06305 -0.00003 84 Torsion 13 4 5 15 55.14793 -0.00001 85 Torsion 13 4 5 16 -61.92551 -0.00002 86 Torsion 14 4 5 15 174.59170 0.00001 87 Torsion 14 4 5 16 57.51826 0.00000 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.12428E-06 Largest S eigenvalue : 6.12428E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.12D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 757.3 Time prior to 1st pass: 757.3 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176097232 -1.12D+03 3.51D-05 4.01D-05 763.2 d= 0,ls=0.0,diis 2 -551.6176156559 -5.93D-06 6.11D-06 2.73D-06 769.0 d= 0,ls=0.0,diis 3 -551.6176157770 -1.21D-07 3.05D-06 3.38D-06 774.9 Total DFT energy = -551.617615777043 One electron energy = -1889.586489801355 Coulomb energy = 836.405966100850 Exchange-Corr. energy = -71.666386145868 Nuclear repulsion energy = 573.229294069330 Numeric. integr. density = 78.000037913986 Total iterative time = 17.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056985D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264026D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397760 10 O s 219 0.250291 9 O s 252 0.245509 10 O s 190 0.228564 8 C s Vector 12 Occ=2.000000D+00 E=-1.226590D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390512 1 O s 64 0.263058 3 O s 10 0.234697 1 O s 35 0.233329 2 C s 68 0.154547 3 O s Vector 13 Occ=2.000000D+00 E=-1.174848D+00 MO Center= 2.7D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.404249 9 O s 248 -0.306982 10 O s 223 0.298447 9 O s 252 -0.200395 10 O s Vector 14 Occ=2.000000D+00 E=-1.138776D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395035 3 O s 6 -0.330013 1 O s 68 0.271047 3 O s 10 -0.214302 1 O s Vector 15 Occ=2.000000D+00 E=-1.053211D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419265 11 N s 281 0.227360 11 N s 151 0.223464 6 C s Vector 16 Occ=2.000000D+00 E=-9.240415D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.305022 5 C s 93 0.265812 4 C s 277 -0.174180 11 N s Vector 17 Occ=2.000000D+00 E=-8.334472D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288831 6 C s 93 0.263392 4 C s 190 -0.161817 8 C s 277 0.162268 11 N s Vector 18 Occ=2.000000D+00 E=-7.587641D-01 MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298421 5 C s 190 -0.202744 8 C s 93 -0.167604 4 C s 35 -0.163705 2 C s Vector 19 Occ=2.000000D+00 E=-7.216656D-01 MO Center= 9.3D-01, -1.5D+00, -7.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259649 10 O px 190 -0.192582 8 C s 245 0.174710 10 O px 253 0.165105 10 O px 155 0.154389 6 C s Vector 20 Occ=2.000000D+00 E=-6.955884D-01 MO Center= -1.3D+00, 2.5D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284889 1 O py 35 0.249812 2 C s 4 0.191660 1 O py 12 0.175607 1 O py Vector 21 Occ=2.000000D+00 E=-6.437207D-01 MO Center= 6.6D-01, -2.4D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155264 8 C s Vector 22 Occ=2.000000D+00 E=-6.235052D-01 MO Center= 1.4D+00, 6.7D-02, -4.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.169941 11 N pz 362 0.162207 18 H s Vector 23 Occ=2.000000D+00 E=-6.028509D-01 MO Center= 8.7D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.182921 11 N px 152 0.168544 6 C px Vector 24 Occ=2.000000D+00 E=-5.913869D-01 MO Center= -3.2D-01, 3.4D-01, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.173605 2 C s Vector 25 Occ=2.000000D+00 E=-5.773494D-01 MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.203009 9 O px 101 0.156037 4 C s 224 0.151947 9 O px Vector 26 Occ=2.000000D+00 E=-5.534446D-01 MO Center= 4.3D-01, -7.0D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177291 10 O pz 191 0.171276 8 C px Vector 27 Occ=2.000000D+00 E=-5.421836D-01 MO Center= -7.8D-01, 4.4D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.246976 4 C s 9 -0.186591 1 O pz 66 0.158346 3 O py 43 -0.154056 2 C s 159 -0.153114 6 C s Vector 28 Occ=2.000000D+00 E=-5.317884D-01 MO Center= -5.5D-01, 7.1D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.224325 4 C s 159 -0.174194 6 C s 36 -0.162390 2 C px Vector 29 Occ=2.000000D+00 E=-5.220904D-01 MO Center= -2.9D-01, 5.5D-01, 5.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171836 10 O py Vector 30 Occ=2.000000D+00 E=-4.940305D-01 MO Center= -3.7D-02, -2.0D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.174821 5 C s 159 0.155506 6 C s Vector 31 Occ=2.000000D+00 E=-4.791763D-01 MO Center= -1.6D-01, -1.8D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.246547 6 C s 130 0.238180 5 C s 198 -0.215944 8 C s 250 0.176635 10 O py Vector 32 Occ=2.000000D+00 E=-4.632693D-01 MO Center= 2.3D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.172706 8 C s Vector 33 Occ=2.000000D+00 E=-4.484180D-01 MO Center= -1.4D-01, 5.4D-01, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.218820 5 C px 94 0.207540 4 C px 127 -0.180309 5 C px Vector 34 Occ=2.000000D+00 E=-4.301603D-01 MO Center= -7.6D-01, 6.8D-01, 5.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203564 1 O pz 13 0.164161 1 O pz Vector 35 Occ=2.000000D+00 E=-4.176078D-01 MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.353481 4 C s 159 -0.328206 6 C s 222 -0.250617 9 O pz 251 0.227359 10 O pz 226 -0.225982 9 O pz 255 0.213344 10 O pz 130 -0.204022 5 C s 218 -0.167734 9 O pz 155 -0.152441 6 C s 247 0.151888 10 O pz Vector 36 Occ=2.000000D+00 E=-4.005959D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.197814 11 N pz 221 0.196563 9 O py 284 0.192438 11 N pz 225 0.189440 9 O py 283 0.166794 11 N py 279 0.156850 11 N py 281 -0.152412 11 N s Vector 37 Occ=2.000000D+00 E=-3.881438D-01 MO Center= -1.5D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286586 3 O px 7 0.260855 1 O px 11 0.255760 1 O px 69 -0.251232 3 O px 61 -0.191560 3 O px 3 0.175449 1 O px Vector 38 Occ=2.000000D+00 E=-3.619972D-01 MO Center= 8.8D-01, -6.9D-01, -1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222213 9 O py 225 0.219878 9 O py 281 0.181674 11 N s 155 0.170966 6 C s 279 -0.165459 11 N py 283 -0.166196 11 N py 280 -0.158121 11 N pz 284 -0.157072 11 N pz 217 0.151804 9 O py Vector 39 Occ=2.000000D+00 E=-3.474748D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.447346 4 C s 67 -0.342842 3 O pz 71 -0.316113 3 O pz 159 -0.280301 6 C s 63 -0.233049 3 O pz 43 -0.199838 2 C s Vector 40 Occ=0.000000D+00 E=-2.274612D-02 MO Center= 3.3D+00, 4.5D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.853351 2 C s 159 1.748581 6 C s 160 1.391589 6 C px 364 -1.186262 18 H s 130 1.145323 5 C s 374 -1.049644 19 H s 198 0.859645 8 C s 344 -0.784532 16 H s 334 -0.708388 15 H s 101 -0.670499 4 C s Vector 41 Occ=0.000000D+00 E=-3.354948D-03 MO Center= 9.0D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.486862 4 C s 344 -2.295011 16 H s 198 2.132741 8 C s 314 -1.645855 13 H s 159 -1.395112 6 C s 364 1.224126 18 H s 178 1.153337 7 H s 133 -0.851322 5 C pz 161 0.812850 6 C py 162 -0.602456 6 C pz Vector 42 Occ=0.000000D+00 E= 5.922074D-03 MO Center= 1.5D+00, 9.8D-02, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.433646 8 C s 334 2.370830 15 H s 161 1.792813 6 C py 130 -1.773875 5 C s 354 -1.466767 17 H s 43 -1.452307 2 C s 131 -1.396909 5 C px 159 -1.403698 6 C s 133 -1.390345 5 C pz 344 -1.292178 16 H s Vector 43 Occ=0.000000D+00 E= 7.913986D-03 MO Center= 6.6D-01, 1.6D-01, -8.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.295689 8 C s 178 -2.858141 7 H s 374 1.937917 19 H s 43 1.780351 2 C s 162 1.604443 6 C pz 130 -1.387317 5 C s 200 1.255696 8 C py 324 -1.171975 14 H s 159 -1.043313 6 C s 314 -0.955565 13 H s Vector 44 Occ=0.000000D+00 E= 1.938048D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.088123 4 C s 354 2.084308 17 H s 314 -1.872342 13 H s 198 -1.300476 8 C s 159 -1.109600 6 C s 199 -1.022324 8 C px 103 0.808282 4 C py 324 -0.776608 14 H s 43 0.723970 2 C s 131 0.696308 5 C px Vector 45 Occ=0.000000D+00 E= 3.249644D-02 MO Center= -5.0D-01, 3.5D-02, -7.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.635980 6 C s 101 -7.511641 4 C s 130 5.839323 5 C s 198 -5.558557 8 C s 324 3.871844 14 H s 344 -3.346928 16 H s 103 2.841468 4 C py 314 -2.648360 13 H s 131 -2.389012 5 C px 374 2.366299 19 H s Vector 46 Occ=0.000000D+00 E= 3.330993D-02 MO Center= 1.2D+00, 2.7D-01, -2.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.736733 4 C s 159 -4.010570 6 C s 178 3.921483 7 H s 160 3.332572 6 C px 314 -2.954419 13 H s 344 2.680092 16 H s 364 -2.304141 18 H s 43 -2.262681 2 C s 133 1.903267 5 C pz 161 -1.542661 6 C py Vector 47 Occ=0.000000D+00 E= 3.616091D-02 MO Center= 8.3D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.832882 4 C s 198 -5.510561 8 C s 43 -3.775005 2 C s 314 3.496135 13 H s 334 3.197438 15 H s 324 -2.817696 14 H s 103 -2.606041 4 C py 130 2.532381 5 C s 344 -2.531510 16 H s 354 2.340382 17 H s Vector 48 Occ=0.000000D+00 E= 4.691176D-02 MO Center= -5.0D-02, 1.3D-02, 1.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.487692 2 C s 198 5.989829 8 C s 130 -5.428659 5 C s 334 4.906275 15 H s 101 -4.731762 4 C s 324 4.599680 14 H s 103 3.315439 4 C py 344 -3.084391 16 H s 304 -2.985791 12 H s 161 2.781171 6 C py Vector 49 Occ=0.000000D+00 E= 4.957350D-02 MO Center= -7.0D-01, 5.2D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.193376 4 C s 178 -4.121914 7 H s 131 3.274531 5 C px 162 3.076329 6 C pz 344 -3.072508 16 H s 132 -2.936943 5 C py 334 2.625400 15 H s 102 1.960282 4 C px 200 -1.644404 8 C py 133 -1.567751 5 C pz Vector 50 Occ=0.000000D+00 E= 5.505685D-02 MO Center= -2.3D-01, 5.2D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.402339 2 C s 198 -3.960181 8 C s 285 3.451211 11 N s 334 3.033956 15 H s 160 -2.963315 6 C px 178 -2.665616 7 H s 200 -2.465451 8 C py 131 2.400149 5 C px 161 -2.275989 6 C py 132 -2.169153 5 C py Vector 51 Occ=0.000000D+00 E= 6.715728D-02 MO Center= 1.1D-01, 3.2D-01, 2.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -6.079196 8 C s 43 5.803565 2 C s 178 4.447689 7 H s 101 -3.819030 4 C s 159 3.771906 6 C s 314 3.379823 13 H s 130 3.320610 5 C s 161 -3.316873 6 C py 364 -3.132807 18 H s 334 -3.033766 15 H s Vector 52 Occ=0.000000D+00 E= 7.898135D-02 MO Center= 6.6D-01, -1.8D-01, -3.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.541122 11 N s 101 -5.242265 4 C s 131 -3.894759 5 C px 160 -3.489552 6 C px 178 3.164023 7 H s 324 -2.861891 14 H s 198 -2.756071 8 C s 374 2.190570 19 H s 200 -2.018152 8 C py 130 -2.002159 5 C s Vector 53 Occ=0.000000D+00 E= 8.283055D-02 MO Center= -1.1D+00, 2.9D-01, 3.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.161026 4 C s 43 -11.010485 2 C s 130 4.150751 5 C s 46 3.495837 2 C pz 104 3.310122 4 C pz 162 3.305493 6 C pz 200 -3.219295 8 C py 45 3.116686 2 C py 160 -3.095586 6 C px 285 2.606191 11 N s Vector 54 Occ=0.000000D+00 E= 9.062613D-02 MO Center= 5.2D-02, -1.4D-01, -5.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.568990 4 C s 159 -8.333121 6 C s 43 -7.659766 2 C s 160 -7.436844 6 C px 285 6.213210 11 N s 324 3.849475 14 H s 178 3.751429 7 H s 130 -3.083630 5 C s 314 -2.803154 13 H s 46 2.759013 2 C pz Vector 55 Occ=0.000000D+00 E= 9.483630D-02 MO Center= 1.5D-01, -2.6D-01, -5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.843751 8 C s 43 9.406743 2 C s 130 -7.993666 5 C s 161 7.819495 6 C py 101 -7.173349 4 C s 104 -5.406089 4 C pz 200 3.703697 8 C py 159 -3.105719 6 C s 199 3.045074 8 C px 324 -2.889731 14 H s Vector 56 Occ=0.000000D+00 E= 9.928252D-02 MO Center= -5.0D-02, 2.8D-01, 2.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.349098 4 C s 159 -6.297508 6 C s 43 4.273065 2 C s 161 -3.788399 6 C py 130 -3.711849 5 C s 102 3.132695 4 C px 131 3.062965 5 C px 200 2.726945 8 C py 72 -2.706977 3 O s 160 1.792582 6 C px Vector 57 Occ=0.000000D+00 E= 1.041744D-01 MO Center= -5.3D-01, 1.7D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.294728 4 C s 159 -9.158583 6 C s 131 8.058624 5 C px 162 5.390701 6 C pz 102 4.509953 4 C px 43 -3.579115 2 C s 201 -3.596166 8 C pz 161 -3.494397 6 C py 46 3.133574 2 C pz 178 -2.546628 7 H s Vector 58 Occ=0.000000D+00 E= 1.096344D-01 MO Center= 5.8D-01, 2.0D-01, -9.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.338494 6 C s 130 15.614867 5 C s 198 -14.316658 8 C s 101 -12.081228 4 C s 160 7.973272 6 C px 285 -7.238039 11 N s 162 -5.540842 6 C pz 199 -5.098732 8 C px 102 -4.795224 4 C px 200 -4.236983 8 C py Vector 59 Occ=0.000000D+00 E= 1.184889D-01 MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.119083 8 C s 43 10.713949 2 C s 161 4.549187 6 C py 314 -4.216231 13 H s 101 -3.907514 4 C s 132 3.920788 5 C py 133 -3.687654 5 C pz 344 -3.666735 16 H s 334 -3.648296 15 H s 200 3.257227 8 C py Vector 60 Occ=0.000000D+00 E= 1.232207D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.235778 4 C s 159 -16.041732 6 C s 131 8.670500 5 C px 178 7.532796 7 H s 130 -7.243134 5 C s 43 -4.960469 2 C s 162 -3.526761 6 C pz 102 3.416151 4 C px 304 2.558967 12 H s 133 2.393659 5 C pz Vector 61 Occ=0.000000D+00 E= 1.306146D-01 MO Center= 5.4D-01, 4.2D-02, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.322806 2 C s 198 -17.200669 8 C s 104 -8.614747 4 C pz 161 -8.079598 6 C py 159 7.363335 6 C s 131 7.132138 5 C px 101 -5.859881 4 C s 178 -5.606121 7 H s 130 5.137070 5 C s 133 4.990987 5 C pz Vector 62 Occ=0.000000D+00 E= 1.356244D-01 MO Center= -6.3D-01, 9.1D-01, 3.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.556153 8 C s 130 -8.375286 5 C s 178 6.807805 7 H s 159 -5.871943 6 C s 132 5.679091 5 C py 161 5.494184 6 C py 101 -5.262864 4 C s 334 -4.880518 15 H s 102 4.288408 4 C px 43 4.147709 2 C s Vector 63 Occ=0.000000D+00 E= 1.399339D-01 MO Center= 5.8D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.344965 8 C s 159 24.783230 6 C s 130 19.166586 5 C s 101 -17.696081 4 C s 161 -10.856665 6 C py 162 -9.443197 6 C pz 131 -8.388761 5 C px 285 -7.276892 11 N s 133 6.947611 5 C pz 199 -6.841475 8 C px Vector 64 Occ=0.000000D+00 E= 1.439208D-01 MO Center= 3.6D-02, 1.5D-01, -1.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.659776 8 C s 101 21.207921 4 C s 159 -18.177131 6 C s 43 -16.401462 2 C s 130 -11.571072 5 C s 161 8.053199 6 C py 46 6.645291 2 C pz 200 6.655209 8 C py 104 5.445306 4 C pz 344 5.319103 16 H s Vector 65 Occ=0.000000D+00 E= 1.475805D-01 MO Center= -4.3D-01, 5.8D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.369031 14 H s 101 -7.906873 4 C s 103 7.927022 4 C py 130 -5.830147 5 C s 314 -4.462367 13 H s 43 4.437394 2 C s 199 4.210958 8 C px 344 3.829075 16 H s 162 -3.359938 6 C pz 334 -3.176706 15 H s Vector 66 Occ=0.000000D+00 E= 1.512899D-01 MO Center= 1.0D+00, 9.1D-01, -2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.377744 4 C s 178 -7.874472 7 H s 43 -7.719842 2 C s 162 7.737025 6 C pz 132 -6.656493 5 C py 103 6.409602 4 C py 160 5.894164 6 C px 285 -5.402466 11 N s 133 -5.192226 5 C pz 324 5.145317 14 H s Vector 67 Occ=0.000000D+00 E= 1.616238D-01 MO Center= 5.1D-02, 1.7D-01, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.529834 4 C s 198 8.243641 8 C s 344 7.538484 16 H s 324 -6.941596 14 H s 132 6.787666 5 C py 159 -5.639669 6 C s 160 5.398350 6 C px 133 5.200707 5 C pz 334 -5.010393 15 H s 103 -3.835824 4 C py Vector 68 Occ=0.000000D+00 E= 1.650148D-01 MO Center= -8.4D-02, 4.0D-01, 2.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.411963 2 C s 198 -15.801170 8 C s 102 11.982129 4 C px 161 -8.921924 6 C py 160 8.319575 6 C px 159 -7.258236 6 C s 46 -6.911873 2 C pz 131 6.834600 5 C px 133 5.706063 5 C pz 104 -5.275181 4 C pz Vector 69 Occ=0.000000D+00 E= 1.683637D-01 MO Center= 1.2D+00, -4.4D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.553068 4 C s 159 -19.924844 6 C s 43 -13.728676 2 C s 131 8.413448 5 C px 102 6.701995 4 C px 161 -6.324651 6 C py 198 -5.742682 8 C s 133 4.614870 5 C pz 104 4.400017 4 C pz 132 -3.789435 5 C py Vector 70 Occ=0.000000D+00 E= 1.736993D-01 MO Center= 1.1D-01, 8.6D-01, 8.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.059852 2 C s 130 -23.932301 5 C s 159 -19.865436 6 C s 198 14.611295 8 C s 131 8.634141 5 C px 102 8.394299 4 C px 334 6.764875 15 H s 132 -6.055855 5 C py 46 -5.610920 2 C pz 324 5.435486 14 H s Vector 71 Occ=0.000000D+00 E= 1.808244D-01 MO Center= 9.5D-01, 1.5D-01, -8.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.815595 4 C s 43 -19.359668 2 C s 159 -12.294560 6 C s 132 -9.453616 5 C py 104 8.248380 4 C pz 103 7.132576 4 C py 162 5.575247 6 C pz 131 5.168414 5 C px 334 5.167669 15 H s 46 4.586913 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985158D-01 MO Center= 1.8D+00, 6.6D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.103489 4 C s 159 -25.057553 6 C s 131 14.365583 5 C px 130 -11.058807 5 C s 102 9.809259 4 C px 178 5.817321 7 H s 198 5.648094 8 C s 133 3.768239 5 C pz 132 -3.700974 5 C py 334 -3.383190 15 H s Vector 73 Occ=0.000000D+00 E= 2.030248D-01 MO Center= 1.1D+00, 4.7D-01, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.403293 4 C s 159 -33.103819 6 C s 198 19.242306 8 C s 130 -18.213585 5 C s 131 15.665959 5 C px 162 12.277701 6 C pz 43 -9.733866 2 C s 102 9.118821 4 C px 285 7.077504 11 N s 178 -6.551565 7 H s Vector 74 Occ=0.000000D+00 E= 2.130883D-01 MO Center= 1.1D+00, 2.2D-02, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.267257 4 C s 43 -27.977324 2 C s 198 -26.839381 8 C s 130 12.736301 5 C s 161 -10.447987 6 C py 132 -10.062259 5 C py 162 9.266291 6 C pz 285 8.701951 11 N s 104 8.571875 4 C pz 131 7.738355 5 C px Vector 75 Occ=0.000000D+00 E= 2.186957D-01 MO Center= 9.8D-01, -2.4D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 20.698641 8 C s 101 12.906943 4 C s 285 -9.364080 11 N s 160 7.768523 6 C px 178 -7.197847 7 H s 162 7.082990 6 C pz 155 6.177984 6 C s 43 -5.589691 2 C s 200 5.356899 8 C py 159 -4.573804 6 C s Vector 76 Occ=0.000000D+00 E= 2.266456D-01 MO Center= 3.9D-01, 6.4D-02, 3.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.465724 2 C s 198 -7.496913 8 C s 161 -6.821792 6 C py 159 -5.169001 6 C s 162 -4.744324 6 C pz 101 4.240057 4 C s 14 -4.135001 1 O s 199 -4.080664 8 C px 304 -4.075368 12 H s 285 4.037711 11 N s Vector 77 Occ=0.000000D+00 E= 2.338357D-01 MO Center= -3.0D-01, -6.4D-01, 3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.358434 8 C s 130 -10.762342 5 C s 159 -9.205230 6 C s 161 7.323716 6 C py 43 5.441029 2 C s 133 -4.725787 5 C pz 194 -3.615289 8 C s 160 3.404399 6 C px 200 3.159069 8 C py 126 2.587618 5 C s Vector 78 Occ=0.000000D+00 E= 2.420717D-01 MO Center= -1.5D-01, 5.4D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.623021 4 C s 43 13.543923 2 C s 198 10.559469 8 C s 104 -8.209028 4 C pz 130 -8.162443 5 C s 132 7.025445 5 C py 133 6.100479 5 C pz 334 -4.582100 15 H s 343 3.813265 16 H s 344 3.752002 16 H s Vector 79 Occ=0.000000D+00 E= 2.454410D-01 MO Center= -3.6D-01, -7.2D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.728607 2 C s 101 -11.146740 4 C s 159 5.335516 6 C s 39 5.224513 2 C s 285 4.841589 11 N s 194 -4.616538 8 C s 14 -4.553714 1 O s 198 -4.494751 8 C s 46 -2.974485 2 C pz 227 2.902531 9 O s Vector 80 Occ=0.000000D+00 E= 2.547084D-01 MO Center= -4.5D-01, 3.1D-01, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.442367 2 C s 198 -13.849275 8 C s 161 -8.591977 6 C py 101 -6.355168 4 C s 285 5.208863 11 N s 104 -4.628745 4 C pz 133 4.464283 5 C pz 103 -4.436933 4 C py 131 4.296995 5 C px 46 -4.008554 2 C pz Vector 81 Occ=0.000000D+00 E= 2.626693D-01 MO Center= 4.7D-02, 9.9D-01, -1.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.101770 2 C s 101 -15.916224 4 C s 104 -9.564131 4 C pz 131 9.392386 5 C px 130 -8.804086 5 C s 46 -7.597331 2 C pz 344 -6.685300 16 H s 44 5.931727 2 C px 14 -5.872918 1 O s 102 5.594315 4 C px Vector 82 Occ=0.000000D+00 E= 2.657813D-01 MO Center= 2.9D-01, 4.4D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.516446 6 C s 130 15.501366 5 C s 101 -11.162286 4 C s 198 -10.892125 8 C s 285 -9.263073 11 N s 103 7.727761 4 C py 102 -5.479351 4 C px 126 -5.449429 5 C s 132 -5.058104 5 C py 314 -4.476649 13 H s Vector 83 Occ=0.000000D+00 E= 2.727051D-01 MO Center= 9.3D-01, -7.6D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.129285 6 C s 285 -9.810712 11 N s 101 -9.016500 4 C s 178 -6.213875 7 H s 160 5.620326 6 C px 130 5.521633 5 C s 131 -5.386261 5 C px 198 4.530972 8 C s 133 -4.246332 5 C pz 132 -3.985144 5 C py Vector 84 Occ=0.000000D+00 E= 2.829249D-01 MO Center= 2.7D-01, -6.6D-01, 5.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.126690 4 C s 159 -25.548167 6 C s 43 -19.438587 2 C s 198 15.831053 8 C s 130 -11.441442 5 C s 162 8.920103 6 C pz 104 8.702483 4 C pz 161 8.492500 6 C py 285 7.038962 11 N s 131 6.623994 5 C px Vector 85 Occ=0.000000D+00 E= 2.911803D-01 MO Center= 3.2D-01, -2.5D-01, -5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.024157 8 C s 159 -23.998507 6 C s 130 -19.406783 5 C s 101 19.099378 4 C s 285 13.788714 11 N s 162 12.168943 6 C pz 160 -9.986591 6 C px 43 -8.191825 2 C s 161 7.962314 6 C py 178 -7.626563 7 H s Vector 86 Occ=0.000000D+00 E= 2.949146D-01 MO Center= -3.2D-01, 6.4D-02, 5.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.921695 4 C s 159 -34.046527 6 C s 198 22.373145 8 C s 130 -18.450748 5 C s 43 -12.006404 2 C s 131 6.807070 5 C px 285 6.614436 11 N s 200 6.260711 8 C py 102 5.678748 4 C px 104 4.547956 4 C pz Vector 87 Occ=0.000000D+00 E= 3.013348D-01 MO Center= -2.0D-01, -4.5D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.546597 4 C s 43 -13.012409 2 C s 160 -8.191071 6 C px 285 7.705728 11 N s 103 7.328210 4 C py 159 -6.399645 6 C s 324 5.953398 14 H s 132 -5.782387 5 C py 162 5.494122 6 C pz 198 -5.475707 8 C s Vector 88 Occ=0.000000D+00 E= 3.073784D-01 MO Center= 4.6D-01, -1.1D+00, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.445721 11 N s 198 -4.482449 8 C s 131 -4.309664 5 C px 200 -4.219494 8 C py 101 -3.821862 4 C s 353 -3.774723 17 H s 43 3.419226 2 C s 363 -3.332184 18 H s 103 -3.272373 4 C py 159 2.910522 6 C s Vector 89 Occ=0.000000D+00 E= 3.112011D-01 MO Center= -2.9D-01, -5.9D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.667806 4 C s 159 -12.171018 6 C s 198 10.872025 8 C s 43 -6.527853 2 C s 160 6.521422 6 C px 103 -5.974089 4 C py 161 5.976139 6 C py 285 -5.806630 11 N s 130 -5.243826 5 C s 303 5.076849 12 H s Vector 90 Occ=0.000000D+00 E= 3.158821D-01 MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.350125 4 C s 43 -8.442127 2 C s 159 -8.465222 6 C s 160 7.368412 6 C px 198 4.691538 8 C s 130 -4.339544 5 C s 14 3.780934 1 O s 304 3.564740 12 H s 324 -3.559534 14 H s 39 -3.538804 2 C s Vector 91 Occ=0.000000D+00 E= 3.228593D-01 MO Center= -2.0D-01, -4.8D-01, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.785829 4 C s 162 8.596731 6 C pz 198 -7.546783 8 C s 159 -6.773008 6 C s 43 -6.410666 2 C s 324 -4.555175 14 H s 161 -4.458421 6 C py 178 -4.293004 7 H s 256 4.144150 10 O s 103 -3.764649 4 C py Vector 92 Occ=0.000000D+00 E= 3.283130D-01 MO Center= -3.3D-01, 2.3D-01, 4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.806769 4 C s 43 -22.888382 2 C s 159 -14.126800 6 C s 162 9.899200 6 C pz 160 -8.812399 6 C px 198 7.733929 8 C s 303 7.161059 12 H s 131 5.828720 5 C px 104 4.807601 4 C pz 14 -4.638481 1 O s Vector 93 Occ=0.000000D+00 E= 3.317332D-01 MO Center= -1.4D-01, 1.1D+00, 4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.254131 4 C s 43 -12.884108 2 C s 159 -6.616542 6 C s 162 -5.206239 6 C pz 178 5.182523 7 H s 130 5.007729 5 C s 256 -4.779914 10 O s 103 -4.737886 4 C py 39 -4.331129 2 C s 104 4.100350 4 C pz Vector 94 Occ=0.000000D+00 E= 3.410818D-01 MO Center= -8.1D-01, -5.8D-01, 6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.122985 8 C s 43 -8.443775 2 C s 103 8.433217 4 C py 161 8.414133 6 C py 102 -6.742339 4 C px 314 -6.677711 13 H s 101 -4.647001 4 C s 160 -4.395014 6 C px 201 4.283572 8 C pz 131 -4.210351 5 C px Vector 95 Occ=0.000000D+00 E= 3.424180D-01 MO Center= -7.6D-01, -1.8D-01, 4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.368789 4 C s 159 -18.317923 6 C s 198 17.362602 8 C s 130 -9.725411 5 C s 160 7.638363 6 C px 285 -6.840356 11 N s 161 5.389293 6 C py 102 4.479203 4 C px 256 -3.837101 10 O s 162 3.694906 6 C pz Vector 96 Occ=0.000000D+00 E= 3.567540D-01 MO Center= -8.2D-01, 9.3D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.908413 11 N s 43 7.176987 2 C s 178 6.078148 7 H s 101 5.751102 4 C s 162 -5.667509 6 C pz 46 -5.389620 2 C pz 131 5.109466 5 C px 160 -5.093847 6 C px 102 5.053637 4 C px 227 -4.394903 9 O s Vector 97 Occ=0.000000D+00 E= 3.656807D-01 MO Center= -8.7D-01, 5.5D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.370011 2 C s 285 12.973852 11 N s 101 -11.866846 4 C s 160 -5.594895 6 C px 130 -5.238825 5 C s 104 -4.926317 4 C pz 103 4.274390 4 C py 303 3.770895 12 H s 353 -3.462909 17 H s 72 -3.377455 3 O s Vector 98 Occ=0.000000D+00 E= 3.774819D-01 MO Center= -9.5D-02, 8.1D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.698459 5 C s 198 -26.510379 8 C s 159 23.006766 6 C s 43 -19.048953 2 C s 101 17.745044 4 C s 161 -9.331147 6 C py 285 -8.259132 11 N s 178 -6.789875 7 H s 46 6.597370 2 C pz 177 -6.407065 7 H s Vector 99 Occ=0.000000D+00 E= 3.841799D-01 MO Center= -3.5D-01, 1.1D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.951904 2 C s 130 -13.649598 5 C s 159 -12.858520 6 C s 72 -7.067685 3 O s 198 6.314849 8 C s 102 6.004236 4 C px 131 5.520205 5 C px 46 -4.819939 2 C pz 285 -4.566605 11 N s 324 4.500988 14 H s Vector 100 Occ=0.000000D+00 E= 3.939443D-01 MO Center= 6.4D-01, -6.0D-01, -7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.472994 4 C s 159 -24.891164 6 C s 256 14.584224 10 O s 198 -13.708291 8 C s 131 12.404808 5 C px 102 10.343103 4 C px 285 10.256416 11 N s 162 8.947648 6 C pz 132 -7.959697 5 C py 130 -7.610602 5 C s Vector 101 Occ=0.000000D+00 E= 4.035294D-01 MO Center= -5.1D-01, -6.4D-01, -4.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.121928 4 C s 159 -17.449730 6 C s 285 10.718143 11 N s 130 -10.552775 5 C s 162 9.057543 6 C pz 256 8.425081 10 O s 43 -7.772770 2 C s 132 -7.020615 5 C py 131 6.623748 5 C px 103 5.741019 4 C py Vector 102 Occ=0.000000D+00 E= 4.140819D-01 MO Center= -3.3D-02, -3.0D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.486159 4 C s 159 -21.674734 6 C s 198 -15.517700 8 C s 285 14.757832 11 N s 131 11.721708 5 C px 102 10.376073 4 C px 14 -9.522588 1 O s 43 9.543796 2 C s 161 -8.838626 6 C py 130 -7.582463 5 C s Vector 103 Occ=0.000000D+00 E= 4.214441D-01 MO Center= -4.1D-01, -1.8D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.725291 2 C s 101 -23.752488 4 C s 14 -14.470058 1 O s 159 8.622613 6 C s 303 8.651845 12 H s 39 7.584457 2 C s 227 -5.263822 9 O s 285 -4.921247 11 N s 45 -4.371738 2 C py 198 3.971613 8 C s Vector 104 Occ=0.000000D+00 E= 4.352083D-01 MO Center= -2.2D-01, 2.8D-01, 8.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.792153 4 C s 159 -11.992340 6 C s 14 -5.875369 1 O s 102 5.208279 4 C px 130 -5.071076 5 C s 131 4.774851 5 C px 285 4.743199 11 N s 126 -4.625735 5 C s 132 -4.575799 5 C py 256 -2.865337 10 O s Vector 105 Occ=0.000000D+00 E= 4.505454D-01 MO Center= 1.8D-01, -5.1D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.472882 4 C s 285 8.597827 11 N s 256 -5.863794 10 O s 162 5.208579 6 C pz 43 -4.997318 2 C s 160 -4.864189 6 C px 39 4.803757 2 C s 303 -4.595702 12 H s 159 -4.526645 6 C s 198 4.138774 8 C s Vector 106 Occ=0.000000D+00 E= 4.652373D-01 MO Center= -5.1D-01, 3.0D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.746638 2 C s 198 -8.439154 8 C s 14 -8.015867 1 O s 285 -6.758079 11 N s 39 6.173101 2 C s 101 -5.820519 4 C s 103 5.811994 4 C py 227 5.533051 9 O s 132 -5.293209 5 C py 160 4.683677 6 C px Vector 107 Occ=0.000000D+00 E= 4.696687D-01 MO Center= -1.7D-01, 3.4D-01, -3.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 32.608737 8 C s 159 -23.303555 6 C s 130 -20.702121 5 C s 101 13.437315 4 C s 97 10.341864 4 C s 200 7.965729 8 C py 161 6.993078 6 C py 43 6.402856 2 C s 227 -6.404641 9 O s 131 6.068174 5 C px Vector 108 Occ=0.000000D+00 E= 4.767674D-01 MO Center= 9.4D-01, 1.6D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.860502 8 C s 256 -6.067431 10 O s 194 5.521532 8 C s 155 4.735016 6 C s 126 4.683535 5 C s 101 -4.241775 4 C s 285 -4.172496 11 N s 161 4.041820 6 C py 200 4.033835 8 C py 227 -3.855421 9 O s Vector 109 Occ=0.000000D+00 E= 4.959104D-01 MO Center= -8.2D-01, 9.1D-01, 2.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.570382 3 O s 39 -5.448103 2 C s 43 -5.155070 2 C s 101 -4.670014 4 C s 155 4.466958 6 C s 103 4.412209 4 C py 133 -4.429236 5 C pz 41 -3.440659 2 C py 194 -3.355896 8 C s 344 -3.339091 16 H s Vector 110 Occ=0.000000D+00 E= 5.041648D-01 MO Center= -1.2D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.935409 2 C s 155 9.344919 6 C s 194 -7.228910 8 C s 133 -5.732175 5 C pz 39 5.559452 2 C s 14 -5.126104 1 O s 344 -4.302303 16 H s 72 -4.028839 3 O s 131 3.665030 5 C px 162 3.458636 6 C pz center of mass -------------- x = -0.04529057 y = -0.02570953 z = 0.03884166 moments of inertia (a.u.) ------------------ 1478.954326517126 513.109090500801 420.083417478524 513.109090500801 1521.628104472023 -316.188214136069 420.083417478524 -316.188214136069 2185.365721943012 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.105757 -0.182884 -0.182884 2.471524 1 0 1 0 0.123312 -0.467131 -0.467131 1.057575 1 0 0 1 -1.022412 -0.170366 -0.170366 -0.681680 2 2 0 0 -40.071635 -326.378158 -326.378158 612.684680 2 1 1 0 3.673222 131.799047 131.799047 -259.924871 2 1 0 1 5.500652 108.759581 108.759581 -212.018510 2 0 2 0 -54.026741 -305.921874 -305.921874 557.817007 2 0 1 1 -6.588157 -78.574018 -78.574018 150.559879 2 0 0 2 -46.759736 -134.776500 -134.776500 222.793263 Line search: step= 1.00 grad=-6.5D-06 hess= 2.5D-06 energy= -551.617616 mode=accept new step= 1.00 predicted energy= -551.617616 -------- Step 13 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.72280603 0.12983835 1.45567006 2 C 6.0000 -1.51785821 1.24621108 0.74883322 3 O 8.0000 -1.63776770 2.32936119 1.24656506 4 C 6.0000 -1.07787075 1.05913939 -0.69447514 5 C 6.0000 0.45077374 1.00661677 -0.79259077 6 C 6.0000 1.12908420 -0.10276541 0.02680967 7 H 1.0000 0.87512108 0.02504640 1.08055194 8 C 6.0000 0.56977414 -1.46344239 -0.39868547 9 O 8.0000 -0.53132923 -1.84283354 -0.08116509 10 O 8.0000 1.36322246 -2.17958138 -1.17342334 11 N 7.0000 2.57205862 -0.08021400 -0.21423240 12 H 1.0000 -1.48359198 -0.66033626 0.93494499 13 H 1.0000 -1.42835937 1.92727057 -1.24616785 14 H 1.0000 -1.52429865 0.16488489 -1.12472274 15 H 1.0000 0.85417329 1.95809294 -0.44163048 16 H 1.0000 0.74146189 0.89084182 -1.83913755 17 H 1.0000 2.20102802 -1.67748320 -1.23468721 18 H 1.0000 3.09607302 -0.30607433 0.62119057 19 H 1.0000 2.87788197 0.83006595 -0.53196713 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 573.2292940693 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.4715241583 1.0575745795 -0.6816804127 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.12428E-06 Largest S eigenvalue : 6.12428E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.12D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 775.1 Time prior to 1st pass: 775.1 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176160525 -1.12D+03 1.51D-06 1.68D-07 781.0 d= 0,ls=0.0,diis 2 -551.6176160421 1.04D-08 2.23D-06 3.79D-07 787.0 Total DFT energy = -551.617616042126 One electron energy = -1889.587052559192 Coulomb energy = 836.406452529042 Exchange-Corr. energy = -71.666310081307 Nuclear repulsion energy = 573.229294069330 Numeric. integr. density = 78.000037914068 Total iterative time = 11.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056987D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264027D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397692 10 O s 219 0.250377 9 O s 252 0.245465 10 O s 190 0.228579 8 C s Vector 12 Occ=2.000000D+00 E=-1.226598D+00 MO Center= -1.6D+00, 8.5D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390657 1 O s 64 0.262869 3 O s 10 0.234790 1 O s 35 0.233304 2 C s 68 0.154416 3 O s Vector 13 Occ=2.000000D+00 E=-1.174862D+00 MO Center= 2.7D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.404214 9 O s 248 -0.307058 10 O s 223 0.298431 9 O s 252 -0.200443 10 O s Vector 14 Occ=2.000000D+00 E=-1.138758D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395137 3 O s 6 -0.329852 1 O s 68 0.271105 3 O s 10 -0.214204 1 O s Vector 15 Occ=2.000000D+00 E=-1.053211D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419261 11 N s 281 0.227356 11 N s 151 0.223468 6 C s Vector 16 Occ=2.000000D+00 E=-9.240480D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.305018 5 C s 93 0.265822 4 C s 277 -0.174179 11 N s Vector 17 Occ=2.000000D+00 E=-8.334522D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288831 6 C s 93 0.263390 4 C s 190 -0.161813 8 C s 277 0.162274 11 N s Vector 18 Occ=2.000000D+00 E=-7.587688D-01 MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298426 5 C s 190 -0.202745 8 C s 93 -0.167585 4 C s 35 -0.163708 2 C s Vector 19 Occ=2.000000D+00 E=-7.216645D-01 MO Center= 9.3D-01, -1.5D+00, -7.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259618 10 O px 190 -0.192577 8 C s 245 0.174690 10 O px 253 0.165087 10 O px 155 0.154385 6 C s Vector 20 Occ=2.000000D+00 E=-6.956048D-01 MO Center= -1.3D+00, 2.5D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284896 1 O py 35 0.249770 2 C s 4 0.191666 1 O py 12 0.175611 1 O py Vector 21 Occ=2.000000D+00 E=-6.437233D-01 MO Center= 6.6D-01, -2.4D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155265 8 C s Vector 22 Occ=2.000000D+00 E=-6.235089D-01 MO Center= 1.4D+00, 6.6D-02, -4.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.169930 11 N pz 362 0.162199 18 H s Vector 23 Occ=2.000000D+00 E=-6.028587D-01 MO Center= 8.7D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.182894 11 N px 152 0.168517 6 C px Vector 24 Occ=2.000000D+00 E=-5.913849D-01 MO Center= -3.2D-01, 3.4D-01, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.173605 2 C s Vector 25 Occ=2.000000D+00 E=-5.773615D-01 MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.203029 9 O px 101 0.156000 4 C s 224 0.151957 9 O px Vector 26 Occ=2.000000D+00 E=-5.534480D-01 MO Center= 4.3D-01, -7.0D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177230 10 O pz 191 0.171298 8 C px Vector 27 Occ=2.000000D+00 E=-5.421815D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.247254 4 C s 9 -0.186654 1 O pz 66 0.158109 3 O py 43 -0.154165 2 C s 159 -0.153346 6 C s Vector 28 Occ=2.000000D+00 E=-5.317819D-01 MO Center= -5.5D-01, 7.2D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.223925 4 C s 159 -0.173869 6 C s 36 -0.162480 2 C px Vector 29 Occ=2.000000D+00 E=-5.220820D-01 MO Center= -2.9D-01, 5.5D-01, 5.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171858 10 O py Vector 30 Occ=2.000000D+00 E=-4.940372D-01 MO Center= -3.7D-02, -2.0D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.174914 5 C s 159 0.155596 6 C s Vector 31 Occ=2.000000D+00 E=-4.791767D-01 MO Center= -1.6D-01, -1.8D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.246468 6 C s 130 0.238078 5 C s 198 -0.215903 8 C s 250 0.176685 10 O py Vector 32 Occ=2.000000D+00 E=-4.632707D-01 MO Center= 2.3D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.172681 8 C s Vector 33 Occ=2.000000D+00 E=-4.484252D-01 MO Center= -1.4D-01, 5.4D-01, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.218814 5 C px 94 0.207536 4 C px 127 -0.180304 5 C px Vector 34 Occ=2.000000D+00 E=-4.301697D-01 MO Center= -7.6D-01, 6.8D-01, 5.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203554 1 O pz 13 0.164151 1 O pz Vector 35 Occ=2.000000D+00 E=-4.176172D-01 MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.353460 4 C s 159 -0.328202 6 C s 222 -0.250608 9 O pz 251 0.227398 10 O pz 226 -0.225972 9 O pz 255 0.213379 10 O pz 130 -0.204028 5 C s 218 -0.167728 9 O pz 155 -0.152441 6 C s 247 0.151914 10 O pz Vector 36 Occ=2.000000D+00 E=-4.006019D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.197779 11 N pz 221 0.196602 9 O py 284 0.192404 11 N pz 225 0.189477 9 O py 283 0.166737 11 N py 279 0.156797 11 N py 281 -0.152363 11 N s Vector 37 Occ=2.000000D+00 E=-3.881315D-01 MO Center= -1.5D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286623 3 O px 7 0.260778 1 O px 11 0.255685 1 O px 69 -0.251271 3 O px 61 -0.191583 3 O px 3 0.175398 1 O px Vector 38 Occ=2.000000D+00 E=-3.620053D-01 MO Center= 8.8D-01, -6.9D-01, -1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222146 9 O py 225 0.219812 9 O py 281 0.181702 11 N s 155 0.170992 6 C s 279 -0.165490 11 N py 283 -0.166224 11 N py 280 -0.158168 11 N pz 284 -0.157121 11 N pz 217 0.151759 9 O py Vector 39 Occ=2.000000D+00 E=-3.474416D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.447411 4 C s 67 -0.342875 3 O pz 71 -0.316154 3 O pz 159 -0.280351 6 C s 63 -0.233069 3 O pz 43 -0.199850 2 C s Vector 40 Occ=0.000000D+00 E=-2.274583D-02 MO Center= 3.3D+00, 4.5D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.853425 2 C s 159 1.748709 6 C s 160 1.391600 6 C px 364 -1.186333 18 H s 130 1.145372 5 C s 374 -1.049580 19 H s 198 0.859533 8 C s 344 -0.784447 16 H s 334 -0.708365 15 H s 101 -0.670668 4 C s Vector 41 Occ=0.000000D+00 E=-3.354867D-03 MO Center= 9.0D-01, 9.4D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.487231 4 C s 344 -2.294928 16 H s 198 2.132758 8 C s 314 -1.645848 13 H s 159 -1.395252 6 C s 364 1.224035 18 H s 178 1.153395 7 H s 133 -0.851234 5 C pz 161 0.812739 6 C py 162 -0.602464 6 C pz Vector 42 Occ=0.000000D+00 E= 5.920333D-03 MO Center= 1.5D+00, 9.8D-02, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.432275 8 C s 334 2.370412 15 H s 161 1.792518 6 C py 130 -1.773283 5 C s 354 -1.466469 17 H s 43 -1.452737 2 C s 131 -1.396773 5 C px 159 -1.403387 6 C s 133 -1.389900 5 C pz 344 -1.291883 16 H s Vector 43 Occ=0.000000D+00 E= 7.912520D-03 MO Center= 6.6D-01, 1.5D-01, -8.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.297366 8 C s 178 -2.857588 7 H s 374 1.937933 19 H s 43 1.779766 2 C s 162 1.604234 6 C pz 130 -1.388323 5 C s 200 1.256033 8 C py 324 -1.172540 14 H s 159 -1.044176 6 C s 314 -0.955023 13 H s Vector 44 Occ=0.000000D+00 E= 1.937846D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.087693 4 C s 354 2.084519 17 H s 314 -1.872360 13 H s 198 -1.300886 8 C s 159 -1.109167 6 C s 199 -1.022359 8 C px 103 0.808408 4 C py 324 -0.776272 14 H s 43 0.724748 2 C s 131 0.696726 5 C px Vector 45 Occ=0.000000D+00 E= 3.249489D-02 MO Center= -5.0D-01, 3.5D-02, -7.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.635143 6 C s 101 -7.510827 4 C s 130 5.838699 5 C s 198 -5.557526 8 C s 324 3.871979 14 H s 344 -3.345973 16 H s 103 2.842032 4 C py 314 -2.649502 13 H s 131 -2.388953 5 C px 374 2.366437 19 H s Vector 46 Occ=0.000000D+00 E= 3.330872D-02 MO Center= 1.2D+00, 2.7D-01, -2.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.741387 4 C s 159 -4.012782 6 C s 178 3.921540 7 H s 160 3.332805 6 C px 314 -2.952095 13 H s 344 2.679577 16 H s 364 -2.304485 18 H s 43 -2.264221 2 C s 133 1.902996 5 C pz 161 -1.543631 6 C py Vector 47 Occ=0.000000D+00 E= 3.616086D-02 MO Center= 8.3D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.827959 4 C s 198 -5.511488 8 C s 43 -3.774217 2 C s 314 3.497255 13 H s 334 3.197608 15 H s 324 -2.817133 14 H s 103 -2.606122 4 C py 130 2.534130 5 C s 344 -2.533519 16 H s 354 2.340972 17 H s Vector 48 Occ=0.000000D+00 E= 4.691057D-02 MO Center= -5.0D-02, 1.3D-02, 1.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.486829 2 C s 198 5.989245 8 C s 130 -5.428219 5 C s 334 4.905341 15 H s 101 -4.733367 4 C s 324 4.599586 14 H s 103 3.315054 4 C py 344 -3.083470 16 H s 304 -2.986323 12 H s 161 2.781128 6 C py Vector 49 Occ=0.000000D+00 E= 4.957425D-02 MO Center= -7.0D-01, 5.2D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.191608 4 C s 178 -4.123225 7 H s 131 3.275533 5 C px 162 3.077404 6 C pz 344 -3.073373 16 H s 132 -2.938476 5 C py 334 2.627955 15 H s 102 1.961245 4 C px 200 -1.644333 8 C py 133 -1.568731 5 C pz Vector 50 Occ=0.000000D+00 E= 5.505817D-02 MO Center= -2.3D-01, 5.2D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.402585 2 C s 198 -3.959565 8 C s 285 3.451082 11 N s 334 3.033167 15 H s 160 -2.963021 6 C px 178 -2.664729 7 H s 200 -2.464932 8 C py 131 2.398957 5 C px 161 -2.275779 6 C py 132 -2.168164 5 C py Vector 51 Occ=0.000000D+00 E= 6.715646D-02 MO Center= 1.1D-01, 3.2D-01, 2.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -6.080159 8 C s 43 5.802533 2 C s 178 4.447701 7 H s 101 -3.818951 4 C s 159 3.772445 6 C s 314 3.379648 13 H s 130 3.321322 5 C s 161 -3.317178 6 C py 364 -3.132722 18 H s 334 -3.033884 15 H s Vector 52 Occ=0.000000D+00 E= 7.898063D-02 MO Center= 6.6D-01, -1.8D-01, -3.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.540785 11 N s 101 -5.242562 4 C s 131 -3.894738 5 C px 160 -3.489286 6 C px 178 3.163817 7 H s 324 -2.862016 14 H s 198 -2.755801 8 C s 374 2.190396 19 H s 200 -2.018115 8 C py 130 -2.001821 5 C s Vector 53 Occ=0.000000D+00 E= 8.283163D-02 MO Center= -1.1D+00, 2.9D-01, 3.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.161009 4 C s 43 -11.012207 2 C s 130 4.151334 5 C s 46 3.496368 2 C pz 104 3.310466 4 C pz 162 3.305380 6 C pz 200 -3.219429 8 C py 45 3.116630 2 C py 160 -3.095950 6 C px 285 2.606234 11 N s Vector 54 Occ=0.000000D+00 E= 9.062563D-02 MO Center= 5.2D-02, -1.4D-01, -5.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.568653 4 C s 159 -8.333842 6 C s 43 -7.659329 2 C s 160 -7.437259 6 C px 285 6.213850 11 N s 324 3.849774 14 H s 178 3.751759 7 H s 130 -3.084515 5 C s 314 -2.803418 13 H s 46 2.758763 2 C pz Vector 55 Occ=0.000000D+00 E= 9.483503D-02 MO Center= 1.5D-01, -2.6D-01, -5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.843797 8 C s 43 9.407058 2 C s 130 -7.993854 5 C s 161 7.819653 6 C py 101 -7.173816 4 C s 104 -5.406194 4 C pz 200 3.703723 8 C py 159 -3.105693 6 C s 199 3.045122 8 C px 324 -2.889313 14 H s Vector 56 Occ=0.000000D+00 E= 9.928238D-02 MO Center= -5.0D-02, 2.8D-01, 2.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.353610 4 C s 159 -6.300225 6 C s 43 4.271132 2 C s 161 -3.788377 6 C py 130 -3.712969 5 C s 102 3.133445 4 C px 131 3.064267 5 C px 200 2.727532 8 C py 72 -2.706864 3 O s 160 1.792122 6 C px Vector 57 Occ=0.000000D+00 E= 1.041742D-01 MO Center= -5.3D-01, 1.7D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.292157 4 C s 159 -9.156508 6 C s 131 8.058288 5 C px 162 5.390863 6 C pz 102 4.509519 4 C px 201 -3.596492 8 C pz 43 -3.578135 2 C s 161 -3.494259 6 C py 46 3.133180 2 C pz 178 -2.546892 7 H s Vector 58 Occ=0.000000D+00 E= 1.096344D-01 MO Center= 5.8D-01, 2.0D-01, -9.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.337185 6 C s 130 15.614820 5 C s 198 -14.317563 8 C s 101 -12.078913 4 C s 160 7.973469 6 C px 285 -7.238031 11 N s 162 -5.541073 6 C pz 199 -5.098604 8 C px 102 -4.794864 4 C px 200 -4.236985 8 C py Vector 59 Occ=0.000000D+00 E= 1.184875D-01 MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.117758 8 C s 43 10.715141 2 C s 161 4.548832 6 C py 314 -4.216013 13 H s 101 -3.909770 4 C s 132 3.920744 5 C py 133 -3.687673 5 C pz 344 -3.666413 16 H s 334 -3.648117 15 H s 200 3.256794 8 C py Vector 60 Occ=0.000000D+00 E= 1.232197D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.234391 4 C s 159 -16.040737 6 C s 131 8.670243 5 C px 178 7.532985 7 H s 130 -7.242859 5 C s 43 -4.958848 2 C s 162 -3.527148 6 C pz 102 3.415706 4 C px 304 2.558785 12 H s 133 2.393381 5 C pz Vector 61 Occ=0.000000D+00 E= 1.306137D-01 MO Center= 5.4D-01, 4.2D-02, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.321485 2 C s 198 -17.205582 8 C s 104 -8.614617 4 C pz 161 -8.081261 6 C py 159 7.367974 6 C s 131 7.130845 5 C px 101 -5.862568 4 C s 178 -5.606601 7 H s 130 5.140847 5 C s 133 4.991434 5 C pz Vector 62 Occ=0.000000D+00 E= 1.356244D-01 MO Center= -6.3D-01, 9.1D-01, 3.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.552058 8 C s 130 -8.372624 5 C s 178 6.807602 7 H s 159 -5.868275 6 C s 132 5.678695 5 C py 161 5.492066 6 C py 101 -5.265643 4 C s 334 -4.880267 15 H s 102 4.287796 4 C px 43 4.149830 2 C s Vector 63 Occ=0.000000D+00 E= 1.399340D-01 MO Center= 5.8D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.348766 8 C s 159 24.787356 6 C s 130 19.169188 5 C s 101 -17.700408 4 C s 161 -10.857573 6 C py 162 -9.443277 6 C pz 131 -8.389967 5 C px 285 -7.276755 11 N s 133 6.946106 5 C pz 199 -6.840110 8 C px Vector 64 Occ=0.000000D+00 E= 1.439196D-01 MO Center= 3.6D-02, 1.5D-01, -1.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.653834 8 C s 101 21.204959 4 C s 159 -18.172383 6 C s 43 -16.401311 2 C s 130 -11.567179 5 C s 161 8.050673 6 C py 46 6.645712 2 C pz 200 6.653859 8 C py 104 5.444243 4 C pz 344 5.319668 16 H s Vector 65 Occ=0.000000D+00 E= 1.475799D-01 MO Center= -4.3D-01, 5.8D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.370279 14 H s 101 -7.906809 4 C s 103 7.928134 4 C py 130 -5.830755 5 C s 314 -4.462699 13 H s 43 4.435624 2 C s 199 4.210979 8 C px 344 3.828058 16 H s 162 -3.358796 6 C pz 334 -3.175830 15 H s Vector 66 Occ=0.000000D+00 E= 1.512895D-01 MO Center= 1.0D+00, 9.1D-01, -2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.377678 4 C s 178 -7.874459 7 H s 43 -7.720119 2 C s 162 7.737083 6 C pz 132 -6.656012 5 C py 103 6.408221 4 C py 160 5.894711 6 C px 285 -5.402862 11 N s 133 -5.192219 5 C pz 324 5.143775 14 H s Vector 67 Occ=0.000000D+00 E= 1.616233D-01 MO Center= 5.1D-02, 1.7D-01, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.533033 4 C s 198 8.237892 8 C s 344 7.539246 16 H s 324 -6.941634 14 H s 132 6.786467 5 C py 159 -5.643969 6 C s 160 5.399957 6 C px 133 5.203121 5 C pz 334 -5.010936 15 H s 103 -3.836816 4 C py Vector 68 Occ=0.000000D+00 E= 1.650126D-01 MO Center= -8.4D-02, 4.0D-01, 2.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.413598 2 C s 198 -15.805169 8 C s 102 11.984334 4 C px 161 -8.922684 6 C py 160 8.318068 6 C px 159 -7.259142 6 C s 46 -6.912017 2 C pz 131 6.836876 5 C px 133 5.705304 5 C pz 104 -5.274900 4 C pz Vector 69 Occ=0.000000D+00 E= 1.683628D-01 MO Center= 1.2D+00, -4.4D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.549962 4 C s 159 -19.923777 6 C s 43 -13.727781 2 C s 131 8.413740 5 C px 102 6.701760 4 C px 161 -6.324029 6 C py 198 -5.742196 8 C s 133 4.614169 5 C pz 104 4.399396 4 C pz 132 -3.789857 5 C py Vector 70 Occ=0.000000D+00 E= 1.736974D-01 MO Center= 1.1D-01, 8.6D-01, 8.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.060777 2 C s 130 -23.930031 5 C s 159 -19.860542 6 C s 198 14.609832 8 C s 131 8.632155 5 C px 102 8.392802 4 C px 334 6.764236 15 H s 132 -6.054205 5 C py 46 -5.611230 2 C pz 324 5.435112 14 H s Vector 71 Occ=0.000000D+00 E= 1.808250D-01 MO Center= 9.5D-01, 1.5D-01, -8.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.818348 4 C s 43 -19.354763 2 C s 159 -12.300768 6 C s 132 -9.454971 5 C py 104 8.247576 4 C pz 103 7.133847 4 C py 162 5.576458 6 C pz 131 5.171096 5 C px 334 5.168927 15 H s 46 4.585949 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985153D-01 MO Center= 1.8D+00, 6.6D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.098803 4 C s 159 -25.053904 6 C s 131 14.363547 5 C px 130 -11.056849 5 C s 102 9.808008 4 C px 178 5.817967 7 H s 198 5.647019 8 C s 133 3.768014 5 C pz 132 -3.700356 5 C py 334 -3.383323 15 H s Vector 73 Occ=0.000000D+00 E= 2.030248D-01 MO Center= 1.1D+00, 4.7D-01, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.401156 4 C s 159 -33.106217 6 C s 198 19.246434 8 C s 130 -18.217091 5 C s 131 15.666797 5 C px 162 12.276401 6 C pz 43 -9.728655 2 C s 102 9.119899 4 C px 285 7.076443 11 N s 178 -6.550417 7 H s Vector 74 Occ=0.000000D+00 E= 2.130876D-01 MO Center= 1.1D+00, 2.2D-02, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.273660 4 C s 43 -27.981014 2 C s 198 -26.833301 8 C s 130 12.734558 5 C s 161 -10.446212 6 C py 132 -10.062448 5 C py 162 9.268763 6 C pz 285 8.700658 11 N s 104 8.572201 4 C pz 131 7.740314 5 C px Vector 75 Occ=0.000000D+00 E= 2.186940D-01 MO Center= 9.8D-01, -2.4D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 20.701007 8 C s 101 12.903289 4 C s 285 -9.364284 11 N s 160 7.769702 6 C px 178 -7.196181 7 H s 162 7.080220 6 C pz 155 6.177025 6 C s 43 -5.584244 2 C s 200 5.357849 8 C py 159 -4.574468 6 C s Vector 76 Occ=0.000000D+00 E= 2.266424D-01 MO Center= 3.9D-01, 6.4D-02, 3.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.464487 2 C s 198 -7.500604 8 C s 161 -6.821010 6 C py 159 -5.171033 6 C s 162 -4.745160 6 C pz 101 4.240801 4 C s 14 -4.135408 1 O s 199 -4.080648 8 C px 304 -4.074831 12 H s 285 4.041650 11 N s Vector 77 Occ=0.000000D+00 E= 2.338298D-01 MO Center= -3.0D-01, -6.4D-01, 3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.361923 8 C s 130 -10.764357 5 C s 159 -9.205159 6 C s 161 7.325657 6 C py 43 5.441848 2 C s 133 -4.724913 5 C pz 194 -3.615906 8 C s 160 3.404345 6 C px 200 3.159731 8 C py 126 2.588032 5 C s Vector 78 Occ=0.000000D+00 E= 2.420678D-01 MO Center= -1.5D-01, 5.4D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.624314 4 C s 43 13.548403 2 C s 198 10.557524 8 C s 104 -8.210428 4 C pz 130 -8.162332 5 C s 132 7.024958 5 C py 133 6.101183 5 C pz 334 -4.582327 15 H s 343 3.813354 16 H s 344 3.751559 16 H s Vector 79 Occ=0.000000D+00 E= 2.454381D-01 MO Center= -3.6D-01, -7.2D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.729718 2 C s 101 -11.150414 4 C s 159 5.337439 6 C s 39 5.224131 2 C s 285 4.840971 11 N s 194 -4.616996 8 C s 14 -4.553552 1 O s 198 -4.494362 8 C s 46 -2.974866 2 C pz 227 2.902881 9 O s Vector 80 Occ=0.000000D+00 E= 2.547041D-01 MO Center= -4.5D-01, 3.1D-01, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.442161 2 C s 198 -13.849219 8 C s 161 -8.592254 6 C py 101 -6.356462 4 C s 285 5.208837 11 N s 104 -4.628648 4 C pz 133 4.464196 5 C pz 103 -4.436925 4 C py 131 4.296211 5 C px 46 -4.008352 2 C pz Vector 81 Occ=0.000000D+00 E= 2.626653D-01 MO Center= 4.7D-02, 9.9D-01, -9.6D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.100840 2 C s 101 -15.912499 4 C s 104 -9.563405 4 C pz 131 9.393226 5 C px 130 -8.804223 5 C s 46 -7.597129 2 C pz 344 -6.685619 16 H s 44 5.931892 2 C px 14 -5.872856 1 O s 102 5.594598 4 C px Vector 82 Occ=0.000000D+00 E= 2.657788D-01 MO Center= 2.9D-01, 4.4D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.518395 6 C s 130 15.502755 5 C s 101 -11.163298 4 C s 198 -10.892358 8 C s 285 -9.263660 11 N s 103 7.727915 4 C py 102 -5.480439 4 C px 126 -5.449390 5 C s 132 -5.057863 5 C py 314 -4.476973 13 H s Vector 83 Occ=0.000000D+00 E= 2.727046D-01 MO Center= 9.3D-01, -7.6D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.129120 6 C s 285 -9.810879 11 N s 101 -9.017757 4 C s 178 -6.213682 7 H s 160 5.620976 6 C px 130 5.520688 5 C s 131 -5.386071 5 C px 198 4.531694 8 C s 133 -4.246314 5 C pz 132 -3.984663 5 C py Vector 84 Occ=0.000000D+00 E= 2.829240D-01 MO Center= 2.7D-01, -6.6D-01, 5.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.123240 4 C s 159 -25.543838 6 C s 43 -19.438390 2 C s 198 15.827874 8 C s 130 -11.438275 5 C s 162 8.919337 6 C pz 104 8.702285 4 C pz 161 8.491374 6 C py 285 7.037752 11 N s 131 6.622893 5 C px Vector 85 Occ=0.000000D+00 E= 2.911789D-01 MO Center= 3.2D-01, -2.5D-01, -5.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.031819 8 C s 159 -24.007081 6 C s 130 -19.411443 5 C s 101 19.109883 4 C s 285 13.789536 11 N s 162 12.169870 6 C pz 160 -9.985855 6 C px 43 -8.196740 2 C s 161 7.964754 6 C py 178 -7.626146 7 H s Vector 86 Occ=0.000000D+00 E= 2.949136D-01 MO Center= -3.2D-01, 6.4D-02, 5.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.922032 4 C s 159 -34.041811 6 C s 198 22.362758 8 C s 130 -18.444769 5 C s 43 -12.009413 2 C s 131 6.807674 5 C px 285 6.612638 11 N s 200 6.258483 8 C py 102 5.678688 4 C px 104 4.548448 4 C pz Vector 87 Occ=0.000000D+00 E= 3.013320D-01 MO Center= -2.0D-01, -4.5D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.543212 4 C s 43 -13.011733 2 C s 160 -8.192646 6 C px 285 7.705045 11 N s 103 7.326946 4 C py 159 -6.396829 6 C s 324 5.953020 14 H s 132 -5.781883 5 C py 162 5.495697 6 C pz 198 -5.477257 8 C s Vector 88 Occ=0.000000D+00 E= 3.073780D-01 MO Center= 4.6D-01, -1.1D+00, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.448677 11 N s 198 -4.484632 8 C s 131 -4.307734 5 C px 200 -4.220365 8 C py 101 -3.818756 4 C s 353 -3.774874 17 H s 43 3.418648 2 C s 363 -3.332695 18 H s 103 -3.270958 4 C py 159 2.909398 6 C s Vector 89 Occ=0.000000D+00 E= 3.111993D-01 MO Center= -2.9D-01, -5.9D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.672023 4 C s 159 -12.174432 6 C s 198 10.873333 8 C s 43 -6.529077 2 C s 160 6.523340 6 C px 103 -5.975608 4 C py 161 5.976260 6 C py 285 -5.803999 11 N s 130 -5.245862 5 C s 303 5.077386 12 H s Vector 90 Occ=0.000000D+00 E= 3.158807D-01 MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.357810 4 C s 43 -8.444998 2 C s 159 -8.467672 6 C s 160 7.366005 6 C px 198 4.689560 8 C s 130 -4.339174 5 C s 14 3.781713 1 O s 304 3.565156 12 H s 324 -3.560498 14 H s 39 -3.539724 2 C s Vector 91 Occ=0.000000D+00 E= 3.228594D-01 MO Center= -2.0D-01, -4.8D-01, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.777667 4 C s 162 8.599243 6 C pz 198 -7.547190 8 C s 159 -6.767690 6 C s 43 -6.408871 2 C s 324 -4.554905 14 H s 161 -4.457461 6 C py 178 -4.295371 7 H s 256 4.145893 10 O s 103 -3.764398 4 C py Vector 92 Occ=0.000000D+00 E= 3.283129D-01 MO Center= -3.3D-01, 2.3D-01, 4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.807002 4 C s 43 -22.887364 2 C s 159 -14.125956 6 C s 162 9.896077 6 C pz 160 -8.813018 6 C px 198 7.732888 8 C s 303 7.160937 12 H s 131 5.829686 5 C px 104 4.807568 4 C pz 14 -4.638636 1 O s Vector 93 Occ=0.000000D+00 E= 3.317343D-01 MO Center= -1.4D-01, 1.1D+00, 4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.246575 4 C s 43 -12.879011 2 C s 159 -6.611521 6 C s 162 -5.206693 6 C pz 178 5.181507 7 H s 130 5.009977 5 C s 256 -4.780069 10 O s 103 -4.738751 4 C py 39 -4.332694 2 C s 104 4.099538 4 C pz Vector 94 Occ=0.000000D+00 E= 3.410775D-01 MO Center= -8.1D-01, -5.8D-01, 6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.116985 8 C s 43 -8.442742 2 C s 103 8.432371 4 C py 161 8.412493 6 C py 102 -6.743540 4 C px 314 -6.677107 13 H s 101 -4.654724 4 C s 160 -4.397989 6 C px 201 4.283637 8 C pz 131 -4.211269 5 C px Vector 95 Occ=0.000000D+00 E= 3.424144D-01 MO Center= -7.6D-01, -1.8D-01, 4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.374275 4 C s 159 -18.319971 6 C s 198 17.366057 8 C s 130 -9.725326 5 C s 160 7.636442 6 C px 285 -6.839747 11 N s 161 5.391467 6 C py 102 4.477530 4 C px 256 -3.836793 10 O s 162 3.695453 6 C pz Vector 96 Occ=0.000000D+00 E= 3.567554D-01 MO Center= -8.2D-01, 9.3D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.905995 11 N s 43 7.176478 2 C s 178 6.078573 7 H s 101 5.751312 4 C s 162 -5.668310 6 C pz 46 -5.389376 2 C pz 131 5.108958 5 C px 160 -5.092610 6 C px 102 5.053502 4 C px 227 -4.395204 9 O s Vector 97 Occ=0.000000D+00 E= 3.656774D-01 MO Center= -8.7D-01, 5.5D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.370110 2 C s 285 12.973953 11 N s 101 -11.864056 4 C s 160 -5.595508 6 C px 130 -5.237361 5 C s 104 -4.926162 4 C pz 103 4.275029 4 C py 303 3.770998 12 H s 353 -3.462693 17 H s 72 -3.377893 3 O s Vector 98 Occ=0.000000D+00 E= 3.774822D-01 MO Center= -9.5D-02, 8.1D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.701909 5 C s 198 -26.512068 8 C s 159 23.009354 6 C s 43 -19.055882 2 C s 101 17.746473 4 C s 161 -9.330979 6 C py 285 -8.258075 11 N s 178 -6.789571 7 H s 46 6.598966 2 C pz 177 -6.407188 7 H s Vector 99 Occ=0.000000D+00 E= 3.841815D-01 MO Center= -3.5D-01, 1.1D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.945488 2 C s 130 -13.640385 5 C s 159 -12.852976 6 C s 72 -7.067658 3 O s 198 6.306191 8 C s 102 6.003425 4 C px 131 5.520311 5 C px 46 -4.817700 2 C pz 285 -4.567356 11 N s 324 4.500436 14 H s Vector 100 Occ=0.000000D+00 E= 3.939441D-01 MO Center= 6.4D-01, -6.0D-01, -7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.468854 4 C s 159 -24.887961 6 C s 256 14.582521 10 O s 198 -13.708381 8 C s 131 12.403627 5 C px 102 10.341997 4 C px 285 10.256215 11 N s 162 8.945582 6 C pz 132 -7.958365 5 C py 130 -7.608909 5 C s Vector 101 Occ=0.000000D+00 E= 4.035275D-01 MO Center= -5.1D-01, -6.4D-01, -4.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.126490 4 C s 159 -17.455163 6 C s 285 10.719404 11 N s 130 -10.556807 5 C s 162 9.059237 6 C pz 256 8.427365 10 O s 43 -7.771702 2 C s 132 -7.021414 5 C py 131 6.625756 5 C px 103 5.740976 4 C py Vector 102 Occ=0.000000D+00 E= 4.140783D-01 MO Center= -3.4D-02, -2.9D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.481099 4 C s 159 -21.671818 6 C s 198 -15.518179 8 C s 285 14.756854 11 N s 131 11.720933 5 C px 102 10.375853 4 C px 14 -9.524884 1 O s 43 9.548273 2 C s 161 -8.838986 6 C py 130 -7.582001 5 C s Vector 103 Occ=0.000000D+00 E= 4.214393D-01 MO Center= -4.1D-01, -1.8D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.724169 2 C s 101 -23.762720 4 C s 14 -14.467666 1 O s 159 8.629774 6 C s 303 8.651068 12 H s 39 7.584010 2 C s 227 -5.265308 9 O s 285 -4.925931 11 N s 45 -4.371363 2 C py 198 3.974814 8 C s Vector 104 Occ=0.000000D+00 E= 4.352039D-01 MO Center= -2.2D-01, 2.8D-01, 8.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.792759 4 C s 159 -11.994559 6 C s 14 -5.877004 1 O s 102 5.209450 4 C px 130 -5.073102 5 C s 131 4.775791 5 C px 285 4.742619 11 N s 126 -4.625894 5 C s 132 -4.575886 5 C py 256 -2.865041 10 O s Vector 105 Occ=0.000000D+00 E= 4.505418D-01 MO Center= 1.8D-01, -5.1D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.471299 4 C s 285 8.597660 11 N s 256 -5.863808 10 O s 162 5.208334 6 C pz 43 -4.995122 2 C s 160 -4.863997 6 C px 39 4.804478 2 C s 303 -4.595383 12 H s 159 -4.526381 6 C s 198 4.138263 8 C s Vector 106 Occ=0.000000D+00 E= 4.652334D-01 MO Center= -5.1D-01, 3.0D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.748019 2 C s 198 -8.438559 8 C s 14 -8.015921 1 O s 285 -6.758706 11 N s 39 6.172616 2 C s 101 -5.820068 4 C s 103 5.812230 4 C py 227 5.532868 9 O s 132 -5.293190 5 C py 160 4.683916 6 C px Vector 107 Occ=0.000000D+00 E= 4.696644D-01 MO Center= -1.7D-01, 3.4D-01, -3.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 32.611410 8 C s 159 -23.304145 6 C s 130 -20.702665 5 C s 101 13.437627 4 C s 97 10.342214 4 C s 200 7.966489 8 C py 161 6.993697 6 C py 43 6.402808 2 C s 227 -6.405342 9 O s 131 6.068364 5 C px Vector 108 Occ=0.000000D+00 E= 4.767662D-01 MO Center= 9.4D-01, 1.6D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.856233 8 C s 256 -6.067079 10 O s 194 5.521169 8 C s 155 4.734820 6 C s 126 4.683588 5 C s 101 -4.243059 4 C s 285 -4.171542 11 N s 161 4.040693 6 C py 200 4.032840 8 C py 227 -3.854854 9 O s Vector 109 Occ=0.000000D+00 E= 4.959114D-01 MO Center= -8.2D-01, 9.1D-01, 2.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.569243 3 O s 39 -5.446403 2 C s 43 -5.152326 2 C s 101 -4.667262 4 C s 155 4.469972 6 C s 103 4.411724 4 C py 133 -4.429650 5 C pz 41 -3.440832 2 C py 194 -3.356678 8 C s 344 -3.339674 16 H s Vector 110 Occ=0.000000D+00 E= 5.041628D-01 MO Center= -1.2D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.936921 2 C s 155 9.343460 6 C s 194 -7.228143 8 C s 133 -5.731365 5 C pz 39 5.561160 2 C s 14 -5.126064 1 O s 344 -4.301749 16 H s 72 -4.030798 3 O s 131 3.664734 5 C px 162 3.457632 6 C pz center of mass -------------- x = -0.04529057 y = -0.02570953 z = 0.03884166 moments of inertia (a.u.) ------------------ 1478.954326517126 513.109090500801 420.083417478524 513.109090500801 1521.628104472023 -316.188214136069 420.083417478524 -316.188214136069 2185.365721943012 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.105931 -0.182796 -0.182796 2.471524 1 0 1 0 0.123657 -0.466959 -0.466959 1.057575 1 0 0 1 -1.022472 -0.170396 -0.170396 -0.681680 2 2 0 0 -40.071304 -326.377992 -326.377992 612.684680 2 1 1 0 3.671434 131.798153 131.798153 -259.924871 2 1 0 1 5.500060 108.759285 108.759285 -212.018510 2 0 2 0 -54.024331 -305.920669 -305.920669 557.817007 2 0 1 1 -6.586811 -78.573345 -78.573345 150.559879 2 0 0 2 -46.759097 -134.776180 -134.776180 222.793263 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.255631 0.245359 2.750818 -0.000125 0.000042 -0.000171 2 C -2.868336 2.354997 1.415090 0.000014 -0.000261 0.000044 3 O -3.094932 4.401854 2.355666 0.000067 0.000128 0.000011 4 C -2.036880 2.001483 -1.312368 -0.000142 -0.000034 -0.000053 5 C 0.851839 1.902230 -1.497779 0.000061 0.000018 -0.000018 6 C 2.133660 -0.194198 0.050663 0.000300 0.000380 0.000282 7 H 1.653739 0.047331 2.041947 -0.000114 -0.000053 -0.000062 8 C 1.076717 -2.765505 -0.753406 0.000268 -0.000130 -0.000313 9 O -1.004067 -3.482450 -0.153380 -0.000163 -0.000059 0.000129 10 O 2.576117 -4.118812 -2.217449 -0.000054 0.000030 -0.000108 11 N 4.860486 -0.151582 -0.404841 -0.000122 -0.000061 0.000200 12 H -2.803582 -1.247855 1.766790 0.000108 0.000015 0.000105 13 H -2.699208 3.642013 -2.354916 0.000050 0.000044 0.000125 14 H -2.880507 0.311587 -2.125418 0.000043 -0.000035 -0.000013 15 H 1.614153 3.700259 -0.834561 0.000035 -0.000019 -0.000054 16 H 1.401160 1.683447 -3.475466 0.000004 0.000004 0.000002 17 H 4.159340 -3.169984 -2.333221 -0.000117 -0.000050 0.000088 18 H 5.850730 -0.578397 1.173880 -0.000036 0.000072 0.000059 19 H 5.438408 1.568597 -1.005272 -0.000075 -0.000030 -0.000252 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.29 | ---------------------------------------- | WALL | 0.01 | 11.41 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 13 -551.61761604 -4.2D-06 0.00027 0.00006 0.00166 0.00445 809.2 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33713 -0.00008 2 Stretch 1 12 0.97609 -0.00004 3 Stretch 2 3 1.19805 0.00011 4 Stretch 2 4 1.52044 -0.00004 5 Stretch 4 5 1.53269 -0.00002 6 Stretch 4 13 1.08667 -0.00004 7 Stretch 4 14 1.08816 0.00001 8 Stretch 5 6 1.53696 -0.00011 9 Stretch 5 15 1.09143 -0.00002 10 Stretch 5 16 1.09232 -0.00000 11 Stretch 6 7 1.09142 -0.00004 12 Stretch 6 8 1.53144 0.00027 13 Stretch 6 11 1.46314 -0.00023 14 Stretch 8 9 1.20714 0.00020 15 Stretch 8 10 1.32009 -0.00008 16 Stretch 10 17 0.97866 -0.00013 17 Stretch 11 18 1.01170 0.00002 18 Stretch 11 19 1.01148 0.00003 19 Bend 1 2 3 121.32369 0.00002 20 Bend 1 2 4 116.32344 0.00004 21 Bend 2 1 12 110.87349 0.00004 22 Bend 2 4 5 110.70785 0.00000 23 Bend 2 4 13 106.87631 -0.00001 24 Bend 2 4 14 110.96043 0.00001 25 Bend 3 2 4 122.31527 -0.00005 26 Bend 4 5 6 115.51666 -0.00011 27 Bend 4 5 15 108.55248 0.00005 28 Bend 4 5 16 109.29198 0.00002 29 Bend 5 4 13 108.45494 -0.00001 30 Bend 5 4 14 110.83649 -0.00001 31 Bend 5 6 7 109.11730 -0.00001 32 Bend 5 6 8 109.39081 -0.00004 33 Bend 5 6 11 109.65127 -0.00001 34 Bend 6 5 15 107.13920 0.00001 35 Bend 6 5 16 108.47183 0.00005 36 Bend 6 8 9 122.63596 -0.00007 37 Bend 6 8 10 115.18513 0.00009 38 Bend 6 11 18 111.79804 -0.00003 39 Bend 6 11 19 111.33411 -0.00002 40 Bend 7 6 8 106.69711 0.00000 41 Bend 7 6 11 112.75133 0.00003 42 Bend 8 6 11 109.15386 0.00002 43 Bend 8 10 17 105.84072 -0.00006 44 Bend 9 8 10 122.14954 -0.00002 45 Bend 13 4 14 108.87297 0.00003 46 Bend 15 5 16 107.58531 -0.00002 47 Bend 18 11 19 107.68013 0.00005 48 Torsion 1 2 4 5 -90.08874 -0.00000 49 Torsion 1 2 4 13 151.98499 0.00001 50 Torsion 1 2 4 14 33.41741 -0.00002 51 Torsion 2 4 5 6 58.43511 -0.00002 52 Torsion 2 4 5 15 -61.87266 -0.00000 53 Torsion 2 4 5 16 -178.94559 -0.00001 54 Torsion 3 2 1 12 -173.35627 0.00006 55 Torsion 3 2 4 5 87.70700 -0.00000 56 Torsion 3 2 4 13 -30.21928 0.00001 57 Torsion 3 2 4 14 -148.78686 -0.00001 58 Torsion 4 2 1 12 4.46302 0.00006 59 Torsion 4 5 6 7 -59.01522 0.00001 60 Torsion 4 5 6 8 57.36780 -0.00002 61 Torsion 4 5 6 11 177.03996 -0.00002 62 Torsion 5 6 8 9 -74.33142 -0.00001 63 Torsion 5 6 8 10 103.73468 -0.00002 64 Torsion 5 6 11 18 143.74118 -0.00003 65 Torsion 5 6 11 19 23.25343 -0.00005 66 Torsion 6 5 4 13 175.39316 -0.00004 67 Torsion 6 5 4 14 -65.14242 -0.00002 68 Torsion 6 8 10 17 5.00053 0.00003 69 Torsion 7 6 5 15 62.05917 0.00001 70 Torsion 7 6 5 16 177.93082 0.00001 71 Torsion 7 6 8 9 43.57697 -0.00004 72 Torsion 7 6 8 10 -138.35693 -0.00005 73 Torsion 7 6 11 18 21.94831 -0.00003 74 Torsion 7 6 11 19 -98.53944 -0.00006 75 Torsion 8 6 5 15 178.44219 -0.00001 76 Torsion 8 6 5 16 -65.68616 -0.00001 77 Torsion 8 6 11 18 -96.44168 -0.00006 78 Torsion 8 6 11 19 143.07058 -0.00009 79 Torsion 9 8 6 11 165.69083 0.00001 80 Torsion 9 8 10 17 -176.92298 0.00002 81 Torsion 10 8 6 11 -16.24307 -0.00000 82 Torsion 11 6 5 15 -61.88566 -0.00001 83 Torsion 11 6 5 16 53.98599 -0.00001 84 Torsion 13 4 5 15 55.08539 -0.00002 85 Torsion 13 4 5 16 -61.98753 -0.00003 86 Torsion 14 4 5 15 174.54981 0.00000 87 Torsion 14 4 5 16 57.47689 -0.00001 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.14007E-06 Largest S eigenvalue : 6.14007E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.14D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 799.8 Time prior to 1st pass: 799.8 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6175876030 -1.12D+03 6.41D-05 1.92D-04 805.7 d= 0,ls=0.0,diis 2 -551.6176181120 -3.05D-05 1.12D-05 7.09D-06 811.6 d= 0,ls=0.0,diis 3 -551.6176192888 -1.18D-06 4.46D-06 5.30D-06 817.5 d= 0,ls=0.0,diis 4 -551.6176197063 -4.18D-07 2.46D-06 1.09D-06 823.4 Total DFT energy = -551.617619706315 One electron energy = -1889.657157579975 Coulomb energy = 836.441630589172 Exchange-Corr. energy = -71.666465392926 Nuclear repulsion energy = 573.264372677415 Numeric. integr. density = 78.000036942720 Total iterative time = 23.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056987D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264125D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397403 10 O s 219 0.250726 9 O s 252 0.245260 10 O s 190 0.228713 8 C s Vector 12 Occ=2.000000D+00 E=-1.226613D+00 MO Center= -1.6D+00, 8.5D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390721 1 O s 64 0.262847 3 O s 10 0.234769 1 O s 35 0.233331 2 C s 68 0.154356 3 O s Vector 13 Occ=2.000000D+00 E=-1.174943D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403970 9 O s 248 -0.307466 10 O s 223 0.298282 9 O s 252 -0.200692 10 O s Vector 14 Occ=2.000000D+00 E=-1.138753D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395258 3 O s 6 -0.329795 1 O s 68 0.271200 3 O s 10 -0.214185 1 O s Vector 15 Occ=2.000000D+00 E=-1.053187D+00 MO Center= 2.1D+00, -1.1D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419229 11 N s 281 0.227401 11 N s 151 0.223475 6 C s Vector 16 Occ=2.000000D+00 E=-9.240681D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.305032 5 C s 93 0.265726 4 C s 277 -0.174174 11 N s Vector 17 Occ=2.000000D+00 E=-8.334258D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288709 6 C s 93 0.263548 4 C s 190 -0.161871 8 C s 277 0.162143 11 N s Vector 18 Occ=2.000000D+00 E=-7.586979D-01 MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298229 5 C s 190 -0.203111 8 C s 93 -0.167474 4 C s 35 -0.163724 2 C s Vector 19 Occ=2.000000D+00 E=-7.216960D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259479 10 O px 190 -0.191977 8 C s 245 0.174595 10 O px 253 0.164993 10 O px 155 0.155079 6 C s Vector 20 Occ=2.000000D+00 E=-6.956040D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285049 1 O py 35 0.249805 2 C s 4 0.191761 1 O py 12 0.175720 1 O py Vector 21 Occ=2.000000D+00 E=-6.436708D-01 MO Center= 6.5D-01, -2.3D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155285 8 C s Vector 22 Occ=2.000000D+00 E=-6.233988D-01 MO Center= 1.4D+00, 6.1D-02, -4.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.169418 11 N pz 362 0.162396 18 H s Vector 23 Occ=2.000000D+00 E=-6.028601D-01 MO Center= 8.7D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.182498 11 N px 152 0.168306 6 C px Vector 24 Occ=2.000000D+00 E=-5.914128D-01 MO Center= -3.2D-01, 3.5D-01, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.174716 2 C s Vector 25 Occ=2.000000D+00 E=-5.774141D-01 MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.203024 9 O px 101 0.156637 4 C s 224 0.151840 9 O px Vector 26 Occ=2.000000D+00 E=-5.534672D-01 MO Center= 4.4D-01, -7.1D-01, -1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177270 10 O pz 191 0.171731 8 C px Vector 27 Occ=2.000000D+00 E=-5.422234D-01 MO Center= -7.8D-01, 4.4D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.245724 4 C s 9 -0.186386 1 O pz 66 0.158822 3 O py 43 -0.153113 2 C s 159 -0.152913 6 C s Vector 28 Occ=2.000000D+00 E=-5.316986D-01 MO Center= -5.5D-01, 7.1D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225690 4 C s 159 -0.176509 6 C s 36 -0.162399 2 C px Vector 29 Occ=2.000000D+00 E=-5.221618D-01 MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171484 10 O py Vector 30 Occ=2.000000D+00 E=-4.940265D-01 MO Center= -3.9D-02, -2.0D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.176487 5 C s 159 0.158111 6 C s Vector 31 Occ=2.000000D+00 E=-4.792447D-01 MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.246478 6 C s 130 0.236715 5 C s 198 -0.214799 8 C s 250 0.177330 10 O py Vector 32 Occ=2.000000D+00 E=-4.631948D-01 MO Center= 2.5D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.173740 8 C s Vector 33 Occ=2.000000D+00 E=-4.483268D-01 MO Center= -1.4D-01, 5.5D-01, -2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.219497 5 C px 94 0.208241 4 C px 127 -0.180706 5 C px Vector 34 Occ=2.000000D+00 E=-4.301587D-01 MO Center= -7.6D-01, 6.8D-01, 6.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203796 1 O pz 13 0.164370 1 O pz Vector 35 Occ=2.000000D+00 E=-4.176485D-01 MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.354668 4 C s 159 -0.331334 6 C s 222 -0.249872 9 O pz 251 0.227573 10 O pz 226 -0.225290 9 O pz 255 0.213634 10 O pz 130 -0.204656 5 C s 218 -0.167231 9 O pz 155 -0.153985 6 C s 247 0.152032 10 O pz Vector 36 Occ=2.000000D+00 E=-4.003848D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.199273 11 N pz 221 0.196321 9 O py 284 0.193821 11 N pz 225 0.189225 9 O py 283 0.164309 11 N py 279 0.154195 11 N py 281 -0.152296 11 N s Vector 37 Occ=2.000000D+00 E=-3.881202D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286526 3 O px 7 0.260498 1 O px 11 0.255357 1 O px 69 -0.251198 3 O px 61 -0.191520 3 O px 3 0.175203 1 O px Vector 38 Occ=2.000000D+00 E=-3.621252D-01 MO Center= 8.8D-01, -6.9D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222194 9 O py 225 0.219860 9 O py 281 0.182553 11 N s 155 0.170925 6 C s 279 -0.163994 11 N py 283 -0.164659 11 N py 280 -0.159460 11 N pz 284 -0.158130 11 N pz 217 0.151786 9 O py Vector 39 Occ=2.000000D+00 E=-3.474983D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.446516 4 C s 67 -0.342787 3 O pz 71 -0.316091 3 O pz 159 -0.280741 6 C s 63 -0.233016 3 O pz 43 -0.200249 2 C s Vector 40 Occ=0.000000D+00 E=-2.271271D-02 MO Center= 3.3D+00, 4.5D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.857671 2 C s 159 1.753326 6 C s 160 1.390283 6 C px 364 -1.187399 18 H s 130 1.138527 5 C s 374 -1.049570 19 H s 198 0.861565 8 C s 344 -0.781934 16 H s 334 -0.705812 15 H s 101 -0.673767 4 C s Vector 41 Occ=0.000000D+00 E=-3.324485D-03 MO Center= 8.9D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.498194 4 C s 344 -2.292878 16 H s 198 2.160584 8 C s 314 -1.652861 13 H s 159 -1.404496 6 C s 364 1.221795 18 H s 178 1.148304 7 H s 133 -0.850733 5 C pz 161 0.819607 6 C py 162 -0.599927 6 C pz Vector 42 Occ=0.000000D+00 E= 5.908360D-03 MO Center= 1.5D+00, 9.3D-02, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.463422 8 C s 334 2.367612 15 H s 161 1.793898 6 C py 130 -1.770877 5 C s 354 -1.460915 17 H s 43 -1.414745 2 C s 131 -1.405543 5 C px 133 -1.400206 5 C pz 159 -1.395743 6 C s 344 -1.299838 16 H s Vector 43 Occ=0.000000D+00 E= 7.973151D-03 MO Center= 6.6D-01, 1.6D-01, -5.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.201260 8 C s 178 -2.893682 7 H s 374 1.926594 19 H s 43 1.829554 2 C s 162 1.620050 6 C pz 130 -1.342050 5 C s 200 1.240010 8 C py 324 -1.149646 14 H s 159 -1.009641 6 C s 314 -0.969200 13 H s Vector 44 Occ=0.000000D+00 E= 1.941573D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.126700 4 C s 354 2.085001 17 H s 314 -1.860940 13 H s 198 -1.287576 8 C s 159 -1.157972 6 C s 199 -1.016185 8 C px 103 0.800158 4 C py 324 -0.780019 14 H s 43 0.713559 2 C s 131 0.710165 5 C px Vector 45 Occ=0.000000D+00 E= 3.246803D-02 MO Center= -4.9D-01, 4.7D-02, -6.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.484856 6 C s 101 -7.226656 4 C s 130 5.758571 5 C s 198 -5.555094 8 C s 324 3.872630 14 H s 344 -3.218813 16 H s 103 2.897320 4 C py 314 -2.788468 13 H s 374 2.360422 19 H s 131 -2.342821 5 C px Vector 46 Occ=0.000000D+00 E= 3.330678D-02 MO Center= 1.2D+00, 2.6D-01, -2.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.986324 4 C s 159 -4.353607 6 C s 178 3.986755 7 H s 160 3.395063 6 C px 314 -2.849562 13 H s 344 2.821175 16 H s 364 -2.246698 18 H s 43 -2.143052 2 C s 133 1.982650 5 C pz 161 -1.566557 6 C py Vector 47 Occ=0.000000D+00 E= 3.620159D-02 MO Center= 8.3D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.814326 4 C s 198 -5.506470 8 C s 43 -3.792018 2 C s 314 3.472390 13 H s 334 3.213475 15 H s 324 -2.797082 14 H s 103 -2.585155 4 C py 130 2.568252 5 C s 344 -2.555395 16 H s 354 2.337110 17 H s Vector 48 Occ=0.000000D+00 E= 4.699597D-02 MO Center= -7.2D-02, -9.9D-03, 1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.509176 2 C s 198 6.040241 8 C s 130 -5.443744 5 C s 101 -4.830001 4 C s 334 4.850412 15 H s 324 4.591673 14 H s 103 3.276942 4 C py 344 -3.076256 16 H s 304 -3.017762 12 H s 161 2.804819 6 C py Vector 49 Occ=0.000000D+00 E= 4.954474D-02 MO Center= -6.9D-01, 5.3D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.112398 4 C s 178 -4.153462 7 H s 131 3.273963 5 C px 162 3.109729 6 C pz 344 -3.112107 16 H s 132 -2.983988 5 C py 334 2.713362 15 H s 102 1.965600 4 C px 200 -1.625196 8 C py 133 -1.608174 5 C pz Vector 50 Occ=0.000000D+00 E= 5.504399D-02 MO Center= -2.3D-01, 5.3D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.405983 2 C s 198 -3.893196 8 C s 285 3.423986 11 N s 334 3.046114 15 H s 160 -2.940177 6 C px 178 -2.661713 7 H s 200 -2.446424 8 C py 131 2.368931 5 C px 161 -2.234983 6 C py 132 -2.162969 5 C py Vector 51 Occ=0.000000D+00 E= 6.717450D-02 MO Center= 1.1D-01, 3.2D-01, 2.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -6.211082 8 C s 43 5.754765 2 C s 178 4.454618 7 H s 159 3.806647 6 C s 101 -3.762390 4 C s 314 3.412200 13 H s 130 3.357741 5 C s 161 -3.367411 6 C py 364 -3.133513 18 H s 334 -3.083948 15 H s Vector 52 Occ=0.000000D+00 E= 7.898858D-02 MO Center= 6.7D-01, -1.8D-01, -3.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.533038 11 N s 101 -5.285039 4 C s 131 -3.914919 5 C px 160 -3.483595 6 C px 178 3.130375 7 H s 324 -2.861224 14 H s 198 -2.812641 8 C s 374 2.166374 19 H s 200 -2.025056 8 C py 130 -1.968401 5 C s Vector 53 Occ=0.000000D+00 E= 8.281256D-02 MO Center= -1.1D+00, 2.9D-01, 3.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.160196 4 C s 43 -11.044677 2 C s 130 4.141457 5 C s 46 3.513967 2 C pz 104 3.307025 4 C pz 162 3.310660 6 C pz 200 -3.204438 8 C py 45 3.113952 2 C py 160 -3.126248 6 C px 285 2.634337 11 N s Vector 54 Occ=0.000000D+00 E= 9.062732D-02 MO Center= 5.7D-02, -1.4D-01, -5.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.582445 4 C s 159 -8.363093 6 C s 43 -7.705222 2 C s 160 -7.442220 6 C px 285 6.249897 11 N s 324 3.874811 14 H s 178 3.757301 7 H s 130 -3.041146 5 C s 314 -2.798890 13 H s 46 2.760789 2 C pz Vector 55 Occ=0.000000D+00 E= 9.483002D-02 MO Center= 1.5D-01, -2.5D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.881252 8 C s 43 9.338114 2 C s 130 -8.043354 5 C s 161 7.860597 6 C py 101 -7.099032 4 C s 104 -5.397944 4 C pz 200 3.708053 8 C py 159 -3.171916 6 C s 199 3.060513 8 C px 324 -2.869423 14 H s Vector 56 Occ=0.000000D+00 E= 9.932390D-02 MO Center= -5.0D-02, 2.7D-01, 2.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.355950 4 C s 159 -6.319634 6 C s 43 4.282832 2 C s 161 -3.765251 6 C py 130 -3.697091 5 C s 102 3.121041 4 C px 131 3.072147 5 C px 200 2.728458 8 C py 72 -2.709764 3 O s 160 1.794794 6 C px Vector 57 Occ=0.000000D+00 E= 1.041922D-01 MO Center= -5.3D-01, 1.7D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.277209 4 C s 159 -9.228463 6 C s 131 8.063185 5 C px 162 5.425746 6 C pz 102 4.523855 4 C px 201 -3.608211 8 C pz 43 -3.553001 2 C s 161 -3.508668 6 C py 46 3.124741 2 C pz 178 -2.558682 7 H s Vector 58 Occ=0.000000D+00 E= 1.096710D-01 MO Center= 5.8D-01, 2.0D-01, -9.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.443518 6 C s 130 15.633475 5 C s 198 -14.443491 8 C s 101 -12.046214 4 C s 160 7.943829 6 C px 285 -7.252449 11 N s 162 -5.553132 6 C pz 199 -5.090829 8 C px 102 -4.794347 4 C px 200 -4.272906 8 C py Vector 59 Occ=0.000000D+00 E= 1.184993D-01 MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.079043 8 C s 43 10.642775 2 C s 161 4.536783 6 C py 314 -4.220102 13 H s 132 3.922160 5 C py 101 -3.880864 4 C s 133 -3.671368 5 C pz 334 -3.659281 15 H s 344 -3.648027 16 H s 200 3.250729 8 C py Vector 60 Occ=0.000000D+00 E= 1.233340D-01 MO Center= 8.7D-01, 3.2D-01, 5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.376604 4 C s 159 -16.163483 6 C s 131 8.674686 5 C px 178 7.576304 7 H s 130 -7.195199 5 C s 43 -5.147124 2 C s 162 -3.516536 6 C pz 102 3.435926 4 C px 304 2.560075 12 H s 133 2.418282 5 C pz Vector 61 Occ=0.000000D+00 E= 1.305917D-01 MO Center= 5.4D-01, 4.5D-02, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.253377 2 C s 198 -17.126789 8 C s 104 -8.598330 4 C pz 161 -8.050804 6 C py 131 7.196820 5 C px 159 7.232530 6 C s 101 -5.656032 4 C s 178 -5.622065 7 H s 130 5.019455 5 C s 133 4.994155 5 C pz Vector 62 Occ=0.000000D+00 E= 1.356240D-01 MO Center= -6.4D-01, 9.1D-01, 3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.382939 8 C s 130 -8.265202 5 C s 178 6.725303 7 H s 159 -5.728567 6 C s 132 5.639503 5 C py 161 5.411211 6 C py 101 -5.335322 4 C s 334 -4.843908 15 H s 102 4.274422 4 C px 43 4.225433 2 C s Vector 63 Occ=0.000000D+00 E= 1.399028D-01 MO Center= 5.9D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.308012 8 C s 159 24.808814 6 C s 130 19.051298 5 C s 101 -17.616195 4 C s 161 -10.828236 6 C py 162 -9.425376 6 C pz 131 -8.353427 5 C px 285 -7.244151 11 N s 133 6.906625 5 C pz 199 -6.844271 8 C px Vector 64 Occ=0.000000D+00 E= 1.439294D-01 MO Center= 3.4D-02, 1.6D-01, -1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.661491 8 C s 101 21.118650 4 C s 159 -18.275485 6 C s 43 -16.402112 2 C s 130 -11.553307 5 C s 161 8.061716 6 C py 46 6.638855 2 C pz 200 6.638900 8 C py 104 5.467924 4 C pz 344 5.352563 16 H s Vector 65 Occ=0.000000D+00 E= 1.475426D-01 MO Center= -4.4D-01, 5.8D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.415576 14 H s 103 7.999478 4 C py 101 -7.927152 4 C s 130 -5.697985 5 C s 314 -4.532476 13 H s 43 4.390726 2 C s 199 4.205228 8 C px 344 3.779767 16 H s 162 -3.330562 6 C pz 334 -3.107094 15 H s Vector 66 Occ=0.000000D+00 E= 1.513078D-01 MO Center= 1.0D+00, 9.1D-01, -2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.470691 4 C s 43 -7.894970 2 C s 178 -7.903869 7 H s 162 7.720389 6 C pz 132 -6.620065 5 C py 103 6.332586 4 C py 160 6.004248 6 C px 285 -5.480543 11 N s 133 -5.150917 5 C pz 324 4.998539 14 H s Vector 67 Occ=0.000000D+00 E= 1.616428D-01 MO Center= 5.0D-02, 1.7D-01, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.358178 4 C s 198 8.129413 8 C s 344 7.610027 16 H s 324 -6.997570 14 H s 132 6.869595 5 C py 159 -5.607197 6 C s 160 5.331803 6 C px 133 5.284136 5 C pz 334 -5.054489 15 H s 103 -3.904316 4 C py Vector 68 Occ=0.000000D+00 E= 1.651785D-01 MO Center= -1.0D-01, 4.0D-01, 1.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.567277 2 C s 198 -15.946999 8 C s 102 12.101782 4 C px 161 -9.038631 6 C py 160 8.370995 6 C px 159 -7.430338 6 C s 46 -6.947383 2 C pz 131 6.961804 5 C px 133 5.785744 5 C pz 104 -5.328249 4 C pz Vector 69 Occ=0.000000D+00 E= 1.682922D-01 MO Center= 1.3D+00, -4.5D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.423031 4 C s 159 -19.653399 6 C s 43 -14.296140 2 C s 131 8.205886 5 C px 102 6.452570 4 C px 161 -6.230498 6 C py 198 -5.673068 8 C s 133 4.568656 5 C pz 104 4.518405 4 C pz 132 -3.732079 5 C py Vector 70 Occ=0.000000D+00 E= 1.738109D-01 MO Center= 1.2D-01, 8.6D-01, 8.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.818686 2 C s 130 -23.974108 5 C s 159 -20.136503 6 C s 198 14.726891 8 C s 131 8.721184 5 C px 102 8.439194 4 C px 334 6.762461 15 H s 132 -6.074956 5 C py 46 -5.555482 2 C pz 324 5.419007 14 H s Vector 71 Occ=0.000000D+00 E= 1.809681D-01 MO Center= 9.6D-01, 1.6D-01, -8.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.265134 4 C s 43 -19.053655 2 C s 159 -12.984991 6 C s 132 -9.545259 5 C py 104 8.161092 4 C pz 103 7.165246 4 C py 162 5.702246 6 C pz 131 5.481982 5 C px 334 5.156691 15 H s 46 4.495189 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985312D-01 MO Center= 1.8D+00, 6.6D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.768190 4 C s 159 -25.145519 6 C s 131 14.257605 5 C px 130 -11.158728 5 C s 102 9.758300 4 C px 198 6.011068 8 C s 178 5.882340 7 H s 133 3.817236 5 C pz 132 -3.502160 5 C py 334 -3.510638 15 H s Vector 73 Occ=0.000000D+00 E= 2.029806D-01 MO Center= 1.1D+00, 4.5D-01, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.061304 4 C s 159 -33.104409 6 C s 198 19.533868 8 C s 130 -18.134378 5 C s 131 15.527086 5 C px 162 12.315617 6 C pz 43 -9.661930 2 C s 102 9.022159 4 C px 285 7.057922 11 N s 178 -6.606882 7 H s Vector 74 Occ=0.000000D+00 E= 2.131209D-01 MO Center= 1.1D+00, 1.6D-02, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.457309 4 C s 43 -27.966978 2 C s 198 -26.951479 8 C s 130 12.624673 5 C s 161 -10.368611 6 C py 132 -10.146072 5 C py 162 9.159552 6 C pz 285 8.832688 11 N s 104 8.527974 4 C pz 131 7.906508 5 C px Vector 75 Occ=0.000000D+00 E= 2.186832D-01 MO Center= 9.8D-01, -2.3D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 20.404547 8 C s 101 13.311449 4 C s 285 -9.256112 11 N s 160 7.707605 6 C px 178 -7.207801 7 H s 162 7.159592 6 C pz 155 6.188489 6 C s 43 -6.064246 2 C s 200 5.281179 8 C py 159 -4.641483 6 C s Vector 76 Occ=0.000000D+00 E= 2.265740D-01 MO Center= 3.8D-01, 7.7D-02, 3.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.320462 2 C s 198 -7.166598 8 C s 161 -6.669146 6 C py 159 -5.386016 6 C s 162 -4.648264 6 C pz 101 4.528753 4 C s 14 -4.130159 1 O s 199 -4.049373 8 C px 304 -4.029588 12 H s 285 3.942986 11 N s Vector 77 Occ=0.000000D+00 E= 2.336897D-01 MO Center= -3.0D-01, -6.5D-01, 3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.460430 8 C s 130 -10.726443 5 C s 159 -9.119809 6 C s 161 7.418394 6 C py 43 5.380242 2 C s 133 -4.688032 5 C pz 194 -3.661874 8 C s 160 3.428726 6 C px 200 3.168277 8 C py 126 2.593489 5 C s Vector 78 Occ=0.000000D+00 E= 2.421001D-01 MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.638376 4 C s 43 13.759498 2 C s 198 10.569833 8 C s 104 -8.255235 4 C pz 130 -8.263132 5 C s 132 7.054152 5 C py 133 6.096231 5 C pz 334 -4.592770 15 H s 343 3.825612 16 H s 344 3.756843 16 H s Vector 79 Occ=0.000000D+00 E= 2.453828D-01 MO Center= -3.6D-01, -7.1D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.943782 2 C s 101 -11.175081 4 C s 159 5.365229 6 C s 39 5.230805 2 C s 285 4.951197 11 N s 198 -4.754273 8 C s 14 -4.587248 1 O s 194 -4.603717 8 C s 46 -3.030859 2 C pz 227 2.907263 9 O s Vector 80 Occ=0.000000D+00 E= 2.547854D-01 MO Center= -4.5D-01, 3.1D-01, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.902354 2 C s 198 -13.840905 8 C s 161 -8.558116 6 C py 101 -5.877947 4 C s 285 5.202449 11 N s 103 -4.477658 4 C py 104 -4.442636 4 C pz 133 4.451938 5 C pz 131 4.302654 5 C px 46 -3.901939 2 C pz Vector 81 Occ=0.000000D+00 E= 2.626495D-01 MO Center= 6.3D-02, 1.0D+00, -2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.123072 2 C s 101 -15.245227 4 C s 130 -9.654487 5 C s 131 9.600579 5 C px 104 -9.482356 4 C pz 46 -7.640604 2 C pz 344 -6.664946 16 H s 14 -5.905926 1 O s 44 5.902784 2 C px 102 5.913102 4 C px Vector 82 Occ=0.000000D+00 E= 2.657507D-01 MO Center= 2.8D-01, 4.3D-01, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.351084 6 C s 130 14.904749 5 C s 101 -11.701299 4 C s 198 -10.711853 8 C s 285 -9.305507 11 N s 103 7.754983 4 C py 126 -5.451557 5 C s 132 -5.232868 5 C py 102 -5.117576 4 C px 178 -4.669566 7 H s Vector 83 Occ=0.000000D+00 E= 2.727833D-01 MO Center= 9.3D-01, -7.7D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.266881 6 C s 285 -9.865339 11 N s 101 -9.099269 4 C s 178 -6.184023 7 H s 160 5.720948 6 C px 130 5.550200 5 C s 131 -5.538705 5 C px 198 4.601680 8 C s 133 -4.266666 5 C pz 132 -3.940260 5 C py Vector 84 Occ=0.000000D+00 E= 2.828163D-01 MO Center= 2.7D-01, -6.5D-01, 9.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.225753 4 C s 159 -25.763332 6 C s 43 -19.483397 2 C s 198 15.977682 8 C s 130 -11.414264 5 C s 162 8.958194 6 C pz 104 8.751060 4 C pz 161 8.559183 6 C py 285 7.057923 11 N s 131 6.593029 5 C px Vector 85 Occ=0.000000D+00 E= 2.910728D-01 MO Center= 3.2D-01, -2.4D-01, -5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.076469 8 C s 159 -24.129578 6 C s 130 -19.347845 5 C s 101 19.170056 4 C s 285 13.875183 11 N s 162 12.229931 6 C pz 160 -9.996505 6 C px 43 -8.296809 2 C s 161 8.019126 6 C py 178 -7.643889 7 H s Vector 86 Occ=0.000000D+00 E= 2.948984D-01 MO Center= -3.2D-01, 6.6D-02, 5.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.068787 4 C s 159 -34.165429 6 C s 198 22.238165 8 C s 130 -18.226181 5 C s 43 -12.155754 2 C s 131 6.836957 5 C px 285 6.641612 11 N s 200 6.229382 8 C py 102 5.687045 4 C px 104 4.576501 4 C pz Vector 87 Occ=0.000000D+00 E= 3.013937D-01 MO Center= -2.1D-01, -4.4D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.434184 4 C s 43 -13.030024 2 C s 160 -8.111003 6 C px 285 7.604501 11 N s 103 7.393338 4 C py 159 -6.275936 6 C s 324 5.985913 14 H s 132 -5.815873 5 C py 198 -5.615304 8 C s 162 5.456163 6 C pz Vector 88 Occ=0.000000D+00 E= 3.074919D-01 MO Center= 4.4D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.249834 11 N s 198 -4.679467 8 C s 131 -4.343259 5 C px 200 -4.249383 8 C py 353 -3.785917 17 H s 101 -3.754583 4 C s 43 3.333762 2 C s 103 -3.333071 4 C py 363 -3.307052 18 H s 159 3.028156 6 C s Vector 89 Occ=0.000000D+00 E= 3.112030D-01 MO Center= -2.7D-01, -6.1D-01, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.325678 4 C s 159 -11.997736 6 C s 198 10.769614 8 C s 160 6.515236 6 C px 43 -6.362120 2 C s 161 5.953132 6 C py 103 -5.911817 4 C py 285 -5.932340 11 N s 130 -5.133248 5 C s 303 5.017910 12 H s Vector 90 Occ=0.000000D+00 E= 3.158963D-01 MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.197771 4 C s 159 -8.493069 6 C s 43 -8.313322 2 C s 160 7.317049 6 C px 198 4.742892 8 C s 130 -4.365927 5 C s 14 3.758709 1 O s 324 -3.568563 14 H s 304 3.547416 12 H s 39 -3.514185 2 C s Vector 91 Occ=0.000000D+00 E= 3.229738D-01 MO Center= -2.1D-01, -4.8D-01, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.983557 4 C s 162 8.672482 6 C pz 198 -7.483798 8 C s 159 -6.893304 6 C s 43 -6.505617 2 C s 324 -4.577919 14 H s 161 -4.461968 6 C py 178 -4.310478 7 H s 256 4.143647 10 O s 103 -3.758298 4 C py Vector 92 Occ=0.000000D+00 E= 3.283187D-01 MO Center= -3.5D-01, 2.5D-01, 4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.059995 4 C s 43 -23.065833 2 C s 159 -14.364899 6 C s 162 9.763167 6 C pz 160 -8.724175 6 C px 198 7.865098 8 C s 303 7.193783 12 H s 131 5.819453 5 C px 104 4.884012 4 C pz 14 -4.652914 1 O s Vector 93 Occ=0.000000D+00 E= 3.318699D-01 MO Center= -1.3D-01, 1.1D+00, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.581208 4 C s 43 -12.462267 2 C s 159 -6.380463 6 C s 162 -5.486330 6 C pz 178 5.304874 7 H s 130 5.072354 5 C s 256 -4.823765 10 O s 103 -4.714426 4 C py 39 -4.362152 2 C s 46 3.980994 2 C pz Vector 94 Occ=0.000000D+00 E= 3.410638D-01 MO Center= -8.0D-01, -5.9D-01, 5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.379162 8 C s 103 8.505509 4 C py 161 8.503415 6 C py 43 -8.445335 2 C s 102 -6.701043 4 C px 314 -6.723525 13 H s 101 -4.436410 4 C s 160 -4.308653 6 C px 201 4.292120 8 C pz 130 -4.231624 5 C s Vector 95 Occ=0.000000D+00 E= 3.423648D-01 MO Center= -7.6D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.637120 4 C s 159 -18.359639 6 C s 198 17.175943 8 C s 130 -9.477636 5 C s 160 7.741731 6 C px 285 -6.964329 11 N s 161 5.258425 6 C py 102 4.540946 4 C px 256 -3.861318 10 O s 162 3.710510 6 C pz Vector 96 Occ=0.000000D+00 E= 3.567070D-01 MO Center= -8.1D-01, 9.2D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.100516 11 N s 43 7.487238 2 C s 178 6.081627 7 H s 162 -5.709506 6 C pz 101 5.544189 4 C s 46 -5.430416 2 C pz 131 5.151130 5 C px 102 5.113563 4 C px 160 -5.095719 6 C px 227 -4.406505 9 O s Vector 97 Occ=0.000000D+00 E= 3.656585D-01 MO Center= -8.8D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.292261 2 C s 285 12.814254 11 N s 101 -12.017520 4 C s 160 -5.507678 6 C px 130 -5.213386 5 C s 104 -4.912366 4 C pz 103 4.249391 4 C py 303 3.673704 12 H s 353 -3.433468 17 H s 72 -3.304135 3 O s Vector 98 Occ=0.000000D+00 E= 3.773778D-01 MO Center= -8.1D-02, 8.3D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.643905 5 C s 198 -26.445416 8 C s 159 23.116650 6 C s 43 -18.798264 2 C s 101 17.375952 4 C s 161 -9.294810 6 C py 285 -8.413811 11 N s 178 -6.729925 7 H s 46 6.508822 2 C pz 177 -6.375346 7 H s Vector 99 Occ=0.000000D+00 E= 3.842506D-01 MO Center= -3.6D-01, 1.1D+00, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.182180 2 C s 130 -14.145110 5 C s 159 -13.247936 6 C s 72 -7.061787 3 O s 198 6.697136 8 C s 102 6.062262 4 C px 131 5.535630 5 C px 46 -4.911805 2 C pz 324 4.512936 14 H s 285 -4.380209 11 N s Vector 100 Occ=0.000000D+00 E= 3.938871D-01 MO Center= 6.4D-01, -6.1D-01, -7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.616513 4 C s 159 -25.070375 6 C s 256 14.639400 10 O s 198 -13.690438 8 C s 131 12.447950 5 C px 102 10.354292 4 C px 285 10.254581 11 N s 162 9.049175 6 C pz 132 -8.056108 5 C py 130 -7.522979 5 C s Vector 101 Occ=0.000000D+00 E= 4.035687D-01 MO Center= -5.1D-01, -6.4D-01, -4.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.668836 4 C s 159 -17.181849 6 C s 285 10.612459 11 N s 130 -10.321023 5 C s 162 8.962733 6 C pz 256 8.302337 10 O s 43 -7.892861 2 C s 132 -6.971772 5 C py 131 6.450466 5 C px 103 5.783040 4 C py Vector 102 Occ=0.000000D+00 E= 4.143111D-01 MO Center= -1.7D-02, -3.1D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.969717 4 C s 159 -21.961596 6 C s 198 -15.610139 8 C s 285 14.893012 11 N s 131 11.790284 5 C px 102 10.394959 4 C px 14 -9.280769 1 O s 43 9.116113 2 C s 161 -8.849116 6 C py 130 -7.482535 5 C s Vector 103 Occ=0.000000D+00 E= 4.211676D-01 MO Center= -4.3D-01, -1.8D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.969714 2 C s 101 -23.161199 4 C s 14 -14.628589 1 O s 303 8.695960 12 H s 159 8.258802 6 C s 39 7.602800 2 C s 227 -5.171805 9 O s 285 -4.712743 11 N s 45 -4.421714 2 C py 46 -3.883448 2 C pz Vector 104 Occ=0.000000D+00 E= 4.352812D-01 MO Center= -2.2D-01, 2.8D-01, 8.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.701504 4 C s 159 -11.945252 6 C s 14 -5.807248 1 O s 102 5.148527 4 C px 130 -4.983808 5 C s 131 4.718970 5 C px 285 4.697569 11 N s 126 -4.618364 5 C s 132 -4.559883 5 C py 256 -2.920151 10 O s Vector 105 Occ=0.000000D+00 E= 4.504901D-01 MO Center= 1.8D-01, -5.0D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.394302 4 C s 285 8.491567 11 N s 256 -5.814427 10 O s 162 5.188235 6 C pz 43 -4.961772 2 C s 39 4.852256 2 C s 160 -4.837099 6 C px 303 -4.597157 12 H s 159 -4.495454 6 C s 198 4.162808 8 C s Vector 106 Occ=0.000000D+00 E= 4.652443D-01 MO Center= -5.1D-01, 2.3D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.747251 2 C s 198 -8.732801 8 C s 14 -8.043831 1 O s 285 -6.738393 11 N s 39 6.164766 2 C s 101 -5.808812 4 C s 103 5.765124 4 C py 227 5.571786 9 O s 132 -5.316665 5 C py 160 4.707485 6 C px Vector 107 Occ=0.000000D+00 E= 4.697896D-01 MO Center= -1.8D-01, 3.4D-01, -3.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.024988 8 C s 159 -23.228763 6 C s 130 -20.663064 5 C s 101 13.128590 4 C s 97 10.344136 4 C s 200 8.056272 8 C py 161 7.167835 6 C py 227 -6.433921 9 O s 43 6.239615 2 C s 131 5.885557 5 C px Vector 108 Occ=0.000000D+00 E= 4.766803D-01 MO Center= 9.4D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.496458 8 C s 256 -6.043648 10 O s 194 5.502560 8 C s 155 4.742937 6 C s 126 4.688262 5 C s 200 3.939596 8 C py 161 3.918857 6 C py 285 -3.903554 11 N s 101 -3.781577 4 C s 227 -3.753761 9 O s Vector 109 Occ=0.000000D+00 E= 4.959486D-01 MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.551878 3 O s 39 -5.427015 2 C s 43 -5.087303 2 C s 101 -4.730079 4 C s 133 -4.479959 5 C pz 155 4.496583 6 C s 103 4.388812 4 C py 41 -3.434018 2 C py 194 -3.395124 8 C s 344 -3.376553 16 H s Vector 110 Occ=0.000000D+00 E= 5.043281D-01 MO Center= -1.5D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.954932 2 C s 155 9.243249 6 C s 194 -7.225531 8 C s 133 -5.722730 5 C pz 39 5.492002 2 C s 14 -5.078220 1 O s 344 -4.300776 16 H s 72 -4.067712 3 O s 131 3.704141 5 C px 162 3.464417 6 C pz center of mass -------------- x = -0.04462702 y = -0.02537395 z = 0.03926676 moments of inertia (a.u.) ------------------ 1478.335712027961 512.360825760505 420.135761488078 512.360825760505 1521.381999731600 -315.691585787353 420.135761488078 -315.691585787353 2184.573933957315 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.101677 -0.207541 -0.207541 2.516759 1 0 1 0 0.120328 -0.480137 -0.480137 1.080602 1 0 0 1 -1.021922 -0.184755 -0.184755 -0.652412 2 2 0 0 -40.049252 -326.327761 -326.327761 612.606270 2 1 1 0 3.655411 131.604521 131.604521 -259.553631 2 1 0 1 5.510175 108.773874 108.773874 -212.037574 2 0 2 0 -54.018265 -305.769567 -305.769567 557.520869 2 0 1 1 -6.579857 -78.452106 -78.452106 150.324355 2 0 0 2 -46.772183 -134.775672 -134.775672 222.779160 Line search: step= 1.00 grad=-5.3D-06 hess= 1.7D-06 energy= -551.617620 mode=accept new step= 1.00 predicted energy= -551.617620 -------- Step 14 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.72586283 0.13001055 1.45511987 2 C 6.0000 -1.51718497 1.24577552 0.74877373 3 O 8.0000 -1.63369491 2.32925957 1.24691331 4 C 6.0000 -1.07792942 1.05826904 -0.69492445 5 C 6.0000 0.45054038 1.00592190 -0.79358662 6 C 6.0000 1.12945387 -0.10189924 0.02703958 7 H 1.0000 0.87603995 0.02761786 1.08092864 8 C 6.0000 0.57026694 -1.46282606 -0.39714266 9 O 8.0000 -0.52971080 -1.84318145 -0.07824452 10 O 8.0000 1.36295818 -2.17819035 -1.17321598 11 N 7.0000 2.57224663 -0.07905052 -0.21528809 12 H 1.0000 -1.48721664 -0.66062519 0.93467047 13 H 1.0000 -1.42892103 1.92667211 -1.24598865 14 H 1.0000 -1.52414739 0.16394424 -1.12532406 15 H 1.0000 0.85282781 1.95838660 -0.44396387 16 H 1.0000 0.74121402 0.88849358 -1.83987104 17 H 1.0000 2.20026696 -1.67527499 -1.23759793 18 H 1.0000 3.09676099 -0.31257096 0.61778724 19 H 1.0000 2.87886275 0.83390662 -0.52440466 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 573.2643726774 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.5167594297 1.0806015515 -0.6524119420 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.14007E-06 Largest S eigenvalue : 6.14007E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.14D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 823.6 Time prior to 1st pass: 823.6 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176198284 -1.12D+03 5.16D-07 1.54D-08 829.4 d= 0,ls=0.0,diis 2 -551.6176198297 -1.24D-09 3.29D-07 1.17D-08 835.4 Total DFT energy = -551.617619829657 One electron energy = -1889.657507791112 Coulomb energy = 836.441942073563 Exchange-Corr. energy = -71.666426789522 Nuclear repulsion energy = 573.264372677415 Numeric. integr. density = 78.000036943426 Total iterative time = 11.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056988D+01 MO Center= -1.1D+00, 1.1D+00, -6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264122D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397399 10 O s 219 0.250730 9 O s 252 0.245258 10 O s 190 0.228714 8 C s Vector 12 Occ=2.000000D+00 E=-1.226615D+00 MO Center= -1.6D+00, 8.5D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390724 1 O s 64 0.262842 3 O s 10 0.234770 1 O s 35 0.233331 2 C s 68 0.154352 3 O s Vector 13 Occ=2.000000D+00 E=-1.174942D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403967 9 O s 248 -0.307469 10 O s 223 0.298281 9 O s 252 -0.200695 10 O s Vector 14 Occ=2.000000D+00 E=-1.138754D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395259 3 O s 6 -0.329790 1 O s 68 0.271201 3 O s 10 -0.214182 1 O s Vector 15 Occ=2.000000D+00 E=-1.053187D+00 MO Center= 2.1D+00, -1.1D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419228 11 N s 281 0.227401 11 N s 151 0.223476 6 C s Vector 16 Occ=2.000000D+00 E=-9.240689D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.305031 5 C s 93 0.265727 4 C s 277 -0.174175 11 N s Vector 17 Occ=2.000000D+00 E=-8.334265D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288709 6 C s 93 0.263549 4 C s 190 -0.161868 8 C s 277 0.162145 11 N s Vector 18 Occ=2.000000D+00 E=-7.586991D-01 MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298231 5 C s 190 -0.203107 8 C s 93 -0.167471 4 C s 35 -0.163724 2 C s Vector 19 Occ=2.000000D+00 E=-7.216941D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259474 10 O px 190 -0.191981 8 C s 245 0.174592 10 O px 253 0.164990 10 O px 155 0.155078 6 C s Vector 20 Occ=2.000000D+00 E=-6.956058D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285046 1 O py 35 0.249802 2 C s 4 0.191759 1 O py 12 0.175719 1 O py Vector 21 Occ=2.000000D+00 E=-6.436708D-01 MO Center= 6.5D-01, -2.3D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155281 8 C s Vector 22 Occ=2.000000D+00 E=-6.233986D-01 MO Center= 1.4D+00, 6.1D-02, -4.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.169419 11 N pz 362 0.162395 18 H s Vector 23 Occ=2.000000D+00 E=-6.028605D-01 MO Center= 8.7D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.182501 11 N px 152 0.168307 6 C px Vector 24 Occ=2.000000D+00 E=-5.914130D-01 MO Center= -3.2D-01, 3.5D-01, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.174716 2 C s Vector 25 Occ=2.000000D+00 E=-5.774137D-01 MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.203020 9 O px 101 0.156629 4 C s 224 0.151837 9 O px Vector 26 Occ=2.000000D+00 E=-5.534669D-01 MO Center= 4.4D-01, -7.1D-01, -1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177266 10 O pz 191 0.171735 8 C px Vector 27 Occ=2.000000D+00 E=-5.422234D-01 MO Center= -7.8D-01, 4.4D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.245731 4 C s 9 -0.186386 1 O pz 66 0.158818 3 O py 43 -0.153116 2 C s 159 -0.152916 6 C s Vector 28 Occ=2.000000D+00 E=-5.316991D-01 MO Center= -5.5D-01, 7.1D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225661 4 C s 159 -0.176486 6 C s 36 -0.162406 2 C px Vector 29 Occ=2.000000D+00 E=-5.221615D-01 MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171490 10 O py Vector 30 Occ=2.000000D+00 E=-4.940264D-01 MO Center= -3.9D-02, -2.0D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.176498 5 C s 159 0.158122 6 C s Vector 31 Occ=2.000000D+00 E=-4.792445D-01 MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.246465 6 C s 130 0.236705 5 C s 198 -0.214794 8 C s 250 0.177333 10 O py Vector 32 Occ=2.000000D+00 E=-4.631953D-01 MO Center= 2.5D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.173741 8 C s Vector 33 Occ=2.000000D+00 E=-4.483277D-01 MO Center= -1.4D-01, 5.5D-01, -2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.219494 5 C px 94 0.208240 4 C px 127 -0.180706 5 C px Vector 34 Occ=2.000000D+00 E=-4.301599D-01 MO Center= -7.6D-01, 6.8D-01, 6.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203790 1 O pz 13 0.164365 1 O pz Vector 35 Occ=2.000000D+00 E=-4.176470D-01 MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.354666 4 C s 159 -0.331333 6 C s 222 -0.249874 9 O pz 251 0.227574 10 O pz 226 -0.225292 9 O pz 255 0.213635 10 O pz 130 -0.204655 5 C s 218 -0.167233 9 O pz 155 -0.153988 6 C s 247 0.152033 10 O pz Vector 36 Occ=2.000000D+00 E=-4.003845D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.199275 11 N pz 221 0.196324 9 O py 284 0.193825 11 N pz 225 0.189228 9 O py 283 0.164307 11 N py 279 0.154196 11 N py 281 -0.152296 11 N s Vector 37 Occ=2.000000D+00 E=-3.881204D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286530 3 O px 7 0.260495 1 O px 11 0.255355 1 O px 69 -0.251201 3 O px 61 -0.191522 3 O px 3 0.175201 1 O px Vector 38 Occ=2.000000D+00 E=-3.621251D-01 MO Center= 8.8D-01, -6.9D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222195 9 O py 225 0.219861 9 O py 281 0.182553 11 N s 155 0.170931 6 C s 279 -0.163994 11 N py 283 -0.164655 11 N py 280 -0.159462 11 N pz 284 -0.158135 11 N pz 217 0.151787 9 O py Vector 39 Occ=2.000000D+00 E=-3.474977D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.446499 4 C s 67 -0.342790 3 O pz 71 -0.316093 3 O pz 159 -0.280740 6 C s 63 -0.233018 3 O pz 43 -0.200242 2 C s Vector 40 Occ=0.000000D+00 E=-2.271256D-02 MO Center= 3.3D+00, 4.5D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.857727 2 C s 159 1.753355 6 C s 160 1.390285 6 C px 364 -1.187351 18 H s 130 1.138543 5 C s 374 -1.049616 19 H s 198 0.861575 8 C s 344 -0.781962 16 H s 334 -0.705833 15 H s 101 -0.673820 4 C s Vector 41 Occ=0.000000D+00 E=-3.324575D-03 MO Center= 8.9D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.498162 4 C s 344 -2.292860 16 H s 198 2.160568 8 C s 314 -1.652880 13 H s 159 -1.404535 6 C s 364 1.221798 18 H s 178 1.148378 7 H s 133 -0.850732 5 C pz 161 0.819622 6 C py 162 -0.599957 6 C pz Vector 42 Occ=0.000000D+00 E= 5.908806D-03 MO Center= 1.5D+00, 9.3D-02, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.463502 8 C s 334 2.367652 15 H s 161 1.793902 6 C py 130 -1.770916 5 C s 354 -1.460924 17 H s 43 -1.414715 2 C s 131 -1.405508 5 C px 133 -1.400227 5 C pz 159 -1.395787 6 C s 344 -1.299855 16 H s Vector 43 Occ=0.000000D+00 E= 7.972872D-03 MO Center= 6.6D-01, 1.6D-01, -5.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.201204 8 C s 178 -2.893711 7 H s 374 1.926546 19 H s 43 1.829618 2 C s 162 1.620093 6 C pz 130 -1.342007 5 C s 200 1.239990 8 C py 324 -1.149648 14 H s 159 -1.009700 6 C s 314 -0.969255 13 H s Vector 44 Occ=0.000000D+00 E= 1.941633D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.126859 4 C s 354 2.084974 17 H s 314 -1.860916 13 H s 198 -1.287573 8 C s 159 -1.158168 6 C s 199 -1.016200 8 C px 103 0.800120 4 C py 324 -0.780071 14 H s 43 0.713509 2 C s 131 0.710179 5 C px Vector 45 Occ=0.000000D+00 E= 3.246773D-02 MO Center= -4.9D-01, 4.7D-02, -6.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.484646 6 C s 101 -7.226234 4 C s 130 5.758550 5 C s 198 -5.555165 8 C s 324 3.872505 14 H s 344 -3.218595 16 H s 103 2.897311 4 C py 314 -2.788570 13 H s 374 2.360426 19 H s 131 -2.342791 5 C px Vector 46 Occ=0.000000D+00 E= 3.330692D-02 MO Center= 1.2D+00, 2.6D-01, -2.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.986589 4 C s 159 -4.354005 6 C s 178 3.986845 7 H s 160 3.395074 6 C px 314 -2.849494 13 H s 344 2.821495 16 H s 364 -2.246570 18 H s 43 -2.142920 2 C s 133 1.982841 5 C pz 161 -1.566603 6 C py Vector 47 Occ=0.000000D+00 E= 3.620191D-02 MO Center= 8.3D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.814816 4 C s 198 -5.506548 8 C s 43 -3.792217 2 C s 314 3.472334 13 H s 334 3.213373 15 H s 324 -2.797194 14 H s 103 -2.585177 4 C py 130 2.568251 5 C s 344 -2.555195 16 H s 354 2.337058 17 H s Vector 48 Occ=0.000000D+00 E= 4.699564D-02 MO Center= -7.2D-02, -9.8D-03, 1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.508857 2 C s 198 6.039847 8 C s 130 -5.443467 5 C s 101 -4.829685 4 C s 334 4.850584 15 H s 324 4.591712 14 H s 103 3.276979 4 C py 344 -3.076369 16 H s 304 -3.017679 12 H s 161 2.804699 6 C py Vector 49 Occ=0.000000D+00 E= 4.954382D-02 MO Center= -6.9D-01, 5.3D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.112459 4 C s 178 -4.153030 7 H s 131 3.273621 5 C px 162 3.109417 6 C pz 344 -3.112088 16 H s 132 -2.983651 5 C py 334 2.712860 15 H s 102 1.965346 4 C px 200 -1.624983 8 C py 133 -1.608067 5 C pz Vector 50 Occ=0.000000D+00 E= 5.504357D-02 MO Center= -2.3D-01, 5.3D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.406032 2 C s 198 -3.893014 8 C s 285 3.424048 11 N s 334 3.046457 15 H s 160 -2.940274 6 C px 178 -2.662301 7 H s 200 -2.446492 8 C py 131 2.369274 5 C px 161 -2.234873 6 C py 132 -2.163272 5 C py Vector 51 Occ=0.000000D+00 E= 6.717442D-02 MO Center= 1.1D-01, 3.2D-01, 2.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -6.211350 8 C s 43 5.754830 2 C s 178 4.454619 7 H s 159 3.806653 6 C s 101 -3.762327 4 C s 314 3.412141 13 H s 130 3.357797 5 C s 161 -3.367529 6 C py 364 -3.133483 18 H s 334 -3.083904 15 H s Vector 52 Occ=0.000000D+00 E= 7.898851D-02 MO Center= 6.7D-01, -1.8D-01, -3.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.532781 11 N s 101 -5.285892 4 C s 131 -3.915129 5 C px 160 -3.483294 6 C px 178 3.130368 7 H s 324 -2.861157 14 H s 198 -2.812459 8 C s 374 2.166416 19 H s 200 -2.024862 8 C py 130 -1.968550 5 C s Vector 53 Occ=0.000000D+00 E= 8.281251D-02 MO Center= -1.1D+00, 2.9D-01, 3.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.160003 4 C s 43 -11.044817 2 C s 130 4.141428 5 C s 46 3.513990 2 C pz 104 3.307018 4 C pz 162 3.310570 6 C pz 200 -3.204639 8 C py 45 3.113969 2 C py 160 -3.126496 6 C px 285 2.634718 11 N s Vector 54 Occ=0.000000D+00 E= 9.062731D-02 MO Center= 5.7D-02, -1.4D-01, -5.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.582709 4 C s 159 -8.362828 6 C s 43 -7.705606 2 C s 160 -7.442378 6 C px 285 6.250116 11 N s 324 3.874965 14 H s 178 3.757488 7 H s 130 -3.040658 5 C s 314 -2.798821 13 H s 46 2.760865 2 C pz Vector 55 Occ=0.000000D+00 E= 9.482991D-02 MO Center= 1.5D-01, -2.5D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.880872 8 C s 43 9.337503 2 C s 130 -8.043374 5 C s 161 7.860529 6 C py 101 -7.098198 4 C s 104 -5.397886 4 C pz 200 3.707930 8 C py 159 -3.172380 6 C s 199 3.060671 8 C px 324 -2.869206 14 H s Vector 56 Occ=0.000000D+00 E= 9.932400D-02 MO Center= -5.0D-02, 2.7D-01, 2.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.356522 4 C s 159 -6.320119 6 C s 43 4.282769 2 C s 161 -3.765118 6 C py 130 -3.697409 5 C s 102 3.121194 4 C px 131 3.072366 5 C px 200 2.728634 8 C py 72 -2.709759 3 O s 160 1.794806 6 C px Vector 57 Occ=0.000000D+00 E= 1.041919D-01 MO Center= -5.3D-01, 1.7D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.276619 4 C s 159 -9.227474 6 C s 131 8.063073 5 C px 162 5.425556 6 C pz 102 4.523677 4 C px 201 -3.608200 8 C pz 43 -3.552896 2 C s 161 -3.508802 6 C py 46 3.124807 2 C pz 178 -2.558664 7 H s Vector 58 Occ=0.000000D+00 E= 1.096708D-01 MO Center= 5.8D-01, 2.0D-01, -9.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.443053 6 C s 130 15.633020 5 C s 198 -14.442958 8 C s 101 -12.046297 4 C s 160 7.943777 6 C px 285 -7.252362 11 N s 162 -5.553453 6 C pz 199 -5.090784 8 C px 102 -4.794404 4 C px 200 -4.272745 8 C py Vector 59 Occ=0.000000D+00 E= 1.184988D-01 MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.079006 8 C s 43 10.643310 2 C s 161 4.536739 6 C py 314 -4.220128 13 H s 132 3.922054 5 C py 101 -3.881126 4 C s 133 -3.671362 5 C pz 334 -3.659164 15 H s 344 -3.647957 16 H s 200 3.250704 8 C py Vector 60 Occ=0.000000D+00 E= 1.233337D-01 MO Center= 8.7D-01, 3.2D-01, 5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.376498 4 C s 159 -16.163815 6 C s 131 8.674772 5 C px 178 7.576274 7 H s 130 -7.195626 5 C s 43 -5.146696 2 C s 162 -3.516414 6 C pz 102 3.435936 4 C px 304 2.560092 12 H s 133 2.418235 5 C pz Vector 61 Occ=0.000000D+00 E= 1.305915D-01 MO Center= 5.4D-01, 4.5D-02, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.253211 2 C s 198 -17.126858 8 C s 104 -8.598246 4 C pz 161 -8.050749 6 C py 159 7.232816 6 C s 131 7.196614 5 C px 101 -5.656507 4 C s 178 -5.622109 7 H s 130 5.019523 5 C s 133 4.994160 5 C pz Vector 62 Occ=0.000000D+00 E= 1.356237D-01 MO Center= -6.4D-01, 9.1D-01, 3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.381981 8 C s 130 -8.264554 5 C s 178 6.725688 7 H s 159 -5.727597 6 C s 132 5.639547 5 C py 161 5.410820 6 C py 101 -5.336347 4 C s 334 -4.843826 15 H s 102 4.274155 4 C px 43 4.225736 2 C s Vector 63 Occ=0.000000D+00 E= 1.399028D-01 MO Center= 5.9D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.308035 8 C s 159 24.809113 6 C s 130 19.051576 5 C s 101 -17.616121 4 C s 161 -10.828279 6 C py 162 -9.425303 6 C pz 131 -8.353524 5 C px 285 -7.244369 11 N s 133 6.906636 5 C pz 199 -6.844239 8 C px Vector 64 Occ=0.000000D+00 E= 1.439292D-01 MO Center= 3.4D-02, 1.6D-01, -1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.662307 8 C s 101 21.119111 4 C s 159 -18.276336 6 C s 43 -16.402305 2 C s 130 -11.553985 5 C s 161 8.062085 6 C py 46 6.638838 2 C pz 200 6.639088 8 C py 104 5.468010 4 C pz 344 5.352497 16 H s Vector 65 Occ=0.000000D+00 E= 1.475424D-01 MO Center= -4.4D-01, 5.8D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.415715 14 H s 103 7.999479 4 C py 101 -7.927208 4 C s 130 -5.698232 5 C s 314 -4.532508 13 H s 43 4.390700 2 C s 199 4.205431 8 C px 344 3.779544 16 H s 162 -3.330229 6 C pz 334 -3.107074 15 H s Vector 66 Occ=0.000000D+00 E= 1.513077D-01 MO Center= 1.0D+00, 9.1D-01, -2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.471082 4 C s 43 -7.894926 2 C s 178 -7.903973 7 H s 162 7.720646 6 C pz 132 -6.620081 5 C py 103 6.332340 4 C py 160 6.004206 6 C px 285 -5.480505 11 N s 133 -5.151032 5 C pz 324 4.998327 14 H s Vector 67 Occ=0.000000D+00 E= 1.616427D-01 MO Center= 5.0D-02, 1.7D-01, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.360067 4 C s 198 8.128845 8 C s 344 7.610099 16 H s 324 -6.997757 14 H s 132 6.869378 5 C py 159 -5.607906 6 C s 160 5.331893 6 C px 133 5.284353 5 C pz 334 -5.054516 15 H s 103 -3.904519 4 C py Vector 68 Occ=0.000000D+00 E= 1.651782D-01 MO Center= -1.0D-01, 4.0D-01, 1.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.566831 2 C s 198 -15.947096 8 C s 102 12.102475 4 C px 161 -9.038987 6 C py 160 8.371025 6 C px 159 -7.432245 6 C s 46 -6.947268 2 C pz 131 6.962608 5 C px 133 5.786051 5 C pz 104 -5.328083 4 C pz Vector 69 Occ=0.000000D+00 E= 1.682925D-01 MO Center= 1.3D+00, -4.5D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.422841 4 C s 159 -19.652424 6 C s 43 -14.298485 2 C s 131 8.205501 5 C px 102 6.451808 4 C px 161 -6.229958 6 C py 198 -5.672936 8 C s 133 4.568134 5 C pz 104 4.518903 4 C pz 132 -3.732299 5 C py Vector 70 Occ=0.000000D+00 E= 1.738102D-01 MO Center= 1.2D-01, 8.6D-01, 8.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.818349 2 C s 130 -23.973394 5 C s 159 -20.135431 6 C s 198 14.726284 8 C s 131 8.720564 5 C px 102 8.438759 4 C px 334 6.762395 15 H s 132 -6.074586 5 C py 46 -5.555421 2 C pz 324 5.418787 14 H s Vector 71 Occ=0.000000D+00 E= 1.809684D-01 MO Center= 9.6D-01, 1.6D-01, -8.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.265788 4 C s 43 -19.052212 2 C s 159 -12.986479 6 C s 132 -9.545631 5 C py 104 8.160839 4 C pz 103 7.165520 4 C py 162 5.702553 6 C pz 131 5.482792 5 C px 334 5.156933 15 H s 46 4.494892 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985313D-01 MO Center= 1.8D+00, 6.6D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.767689 4 C s 159 -25.144913 6 C s 131 14.257728 5 C px 130 -11.158316 5 C s 102 9.758310 4 C px 198 6.010511 8 C s 178 5.882304 7 H s 133 3.817284 5 C pz 132 -3.502271 5 C py 334 -3.510571 15 H s Vector 73 Occ=0.000000D+00 E= 2.029804D-01 MO Center= 1.1D+00, 4.5D-01, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.059175 4 C s 159 -33.104252 6 C s 198 19.535433 8 C s 130 -18.135261 5 C s 131 15.526676 5 C px 162 12.315022 6 C pz 43 -9.660239 2 C s 102 9.022029 4 C px 285 7.057647 11 N s 178 -6.606554 7 H s Vector 74 Occ=0.000000D+00 E= 2.131210D-01 MO Center= 1.1D+00, 1.6D-02, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.459197 4 C s 43 -27.968037 2 C s 198 -26.949494 8 C s 130 12.624080 5 C s 161 -10.368097 6 C py 132 -10.146066 5 C py 162 9.160444 6 C pz 285 8.832382 11 N s 104 8.528059 4 C pz 131 7.907063 5 C px Vector 75 Occ=0.000000D+00 E= 2.186831D-01 MO Center= 9.8D-01, -2.3D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 20.405755 8 C s 101 13.309884 4 C s 285 -9.256159 11 N s 160 7.707821 6 C px 178 -7.207458 7 H s 162 7.158991 6 C pz 155 6.188291 6 C s 43 -6.062393 2 C s 200 5.281550 8 C py 159 -4.641635 6 C s Vector 76 Occ=0.000000D+00 E= 2.265734D-01 MO Center= 3.8D-01, 7.7D-02, 3.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.320523 2 C s 198 -7.167351 8 C s 161 -6.669041 6 C py 159 -5.386194 6 C s 162 -4.648441 6 C pz 101 4.528516 4 C s 14 -4.130242 1 O s 199 -4.049362 8 C px 304 -4.029506 12 H s 285 3.943662 11 N s Vector 77 Occ=0.000000D+00 E= 2.336886D-01 MO Center= -3.0D-01, -6.5D-01, 3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.461038 8 C s 130 -10.726564 5 C s 159 -9.119852 6 C s 161 7.418669 6 C py 43 5.379773 2 C s 133 -4.687774 5 C pz 194 -3.661922 8 C s 160 3.428784 6 C px 200 3.168404 8 C py 126 2.593505 5 C s Vector 78 Occ=0.000000D+00 E= 2.420993D-01 MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.638575 4 C s 43 13.760074 2 C s 198 10.569261 8 C s 104 -8.255453 4 C pz 130 -8.262969 5 C s 132 7.054113 5 C py 133 6.096442 5 C pz 334 -4.592856 15 H s 343 3.825639 16 H s 344 3.756841 16 H s Vector 79 Occ=0.000000D+00 E= 2.453824D-01 MO Center= -3.6D-01, -7.1D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.943934 2 C s 101 -11.175439 4 C s 159 5.365397 6 C s 39 5.230756 2 C s 285 4.951082 11 N s 198 -4.753898 8 C s 14 -4.587285 1 O s 194 -4.603811 8 C s 46 -3.030888 2 C pz 227 2.907293 9 O s Vector 80 Occ=0.000000D+00 E= 2.547846D-01 MO Center= -4.5D-01, 3.1D-01, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.903036 2 C s 198 -13.840673 8 C s 161 -8.558197 6 C py 101 -5.877730 4 C s 285 5.202689 11 N s 103 -4.477704 4 C py 104 -4.442665 4 C pz 133 4.451793 5 C pz 131 4.302922 5 C px 46 -3.902056 2 C pz Vector 81 Occ=0.000000D+00 E= 2.626482D-01 MO Center= 6.3D-02, 1.0D+00, -2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.122656 2 C s 101 -15.243741 4 C s 130 -9.655891 5 C s 131 9.600807 5 C px 104 -9.482098 4 C pz 46 -7.640528 2 C pz 344 -6.664973 16 H s 14 -5.905925 1 O s 44 5.902707 2 C px 102 5.913526 4 C px Vector 82 Occ=0.000000D+00 E= 2.657505D-01 MO Center= 2.8D-01, 4.3D-01, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.350569 6 C s 130 14.903826 5 C s 101 -11.701714 4 C s 198 -10.711218 8 C s 285 -9.305464 11 N s 103 7.755148 4 C py 126 -5.451571 5 C s 132 -5.233235 5 C py 102 -5.117077 4 C px 178 -4.670144 7 H s Vector 83 Occ=0.000000D+00 E= 2.727835D-01 MO Center= 9.3D-01, -7.7D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.266260 6 C s 285 -9.865041 11 N s 101 -9.098756 4 C s 178 -6.184126 7 H s 160 5.720768 6 C px 130 5.549726 5 C s 131 -5.538456 5 C px 198 4.602142 8 C s 133 -4.266748 5 C pz 132 -3.940273 5 C py Vector 84 Occ=0.000000D+00 E= 2.828165D-01 MO Center= 2.7D-01, -6.5D-01, 9.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.226020 4 C s 159 -25.763434 6 C s 43 -19.483127 2 C s 198 15.977246 8 C s 130 -11.414195 5 C s 162 8.957913 6 C pz 104 8.750988 4 C pz 161 8.558957 6 C py 285 7.057713 11 N s 131 6.593219 5 C px Vector 85 Occ=0.000000D+00 E= 2.910726D-01 MO Center= 3.2D-01, -2.4D-01, -5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.078175 8 C s 159 -24.132449 6 C s 130 -19.349291 5 C s 101 19.173717 4 C s 285 13.876024 11 N s 162 12.230368 6 C pz 160 -9.996489 6 C px 43 -8.298367 2 C s 161 8.019673 6 C py 178 -7.643802 7 H s Vector 86 Occ=0.000000D+00 E= 2.948982D-01 MO Center= -3.2D-01, 6.6D-02, 5.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.067299 4 C s 159 -34.163442 6 C s 198 22.235832 8 C s 130 -18.224600 5 C s 43 -12.155261 2 C s 131 6.836732 5 C px 285 6.640633 11 N s 200 6.228826 8 C py 102 5.686862 4 C px 104 4.576250 4 C pz Vector 87 Occ=0.000000D+00 E= 3.013934D-01 MO Center= -2.1D-01, -4.4D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.434799 4 C s 43 -13.030492 2 C s 160 -8.111162 6 C px 285 7.604844 11 N s 103 7.393318 4 C py 159 -6.276371 6 C s 324 5.985824 14 H s 132 -5.815812 5 C py 198 -5.615060 8 C s 162 5.456309 6 C pz Vector 88 Occ=0.000000D+00 E= 3.074923D-01 MO Center= 4.4D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.249247 11 N s 198 -4.679208 8 C s 131 -4.343263 5 C px 200 -4.249241 8 C py 353 -3.785930 17 H s 101 -3.753308 4 C s 43 3.332890 2 C s 103 -3.333309 4 C py 363 -3.307020 18 H s 159 3.027518 6 C s Vector 89 Occ=0.000000D+00 E= 3.112028D-01 MO Center= -2.7D-01, -6.1D-01, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.328107 4 C s 159 -11.999303 6 C s 198 10.770360 8 C s 160 6.515042 6 C px 43 -6.363380 2 C s 161 5.953175 6 C py 103 -5.911762 4 C py 285 -5.932231 11 N s 130 -5.133801 5 C s 303 5.017955 12 H s Vector 90 Occ=0.000000D+00 E= 3.158955D-01 MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.198493 4 C s 159 -8.493566 6 C s 43 -8.313840 2 C s 160 7.316672 6 C px 198 4.743740 8 C s 130 -4.366154 5 C s 14 3.758549 1 O s 324 -3.568616 14 H s 304 3.547376 12 H s 39 -3.513929 2 C s Vector 91 Occ=0.000000D+00 E= 3.229741D-01 MO Center= -2.1D-01, -4.8D-01, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.981260 4 C s 162 8.671839 6 C pz 198 -7.484979 8 C s 159 -6.891876 6 C s 43 -6.504360 2 C s 324 -4.577735 14 H s 161 -4.462477 6 C py 178 -4.310210 7 H s 256 4.143548 10 O s 103 -3.758042 4 C py Vector 92 Occ=0.000000D+00 E= 3.283187D-01 MO Center= -3.5D-01, 2.5D-01, 4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.062131 4 C s 43 -23.066468 2 C s 159 -14.365418 6 C s 162 9.762887 6 C pz 160 -8.724291 6 C px 198 7.864489 8 C s 303 7.193564 12 H s 131 5.819977 5 C px 104 4.884312 4 C pz 14 -4.652889 1 O s Vector 93 Occ=0.000000D+00 E= 3.318697D-01 MO Center= -1.3D-01, 1.1D+00, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.578132 4 C s 43 -12.459805 2 C s 159 -6.378913 6 C s 162 -5.487169 6 C pz 178 5.304945 7 H s 130 5.072596 5 C s 256 -4.824166 10 O s 103 -4.714362 4 C py 39 -4.362410 2 C s 46 3.980761 2 C pz Vector 94 Occ=0.000000D+00 E= 3.410634D-01 MO Center= -8.0D-01, -5.9D-01, 5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.375412 8 C s 103 8.504798 4 C py 161 8.502293 6 C py 43 -8.444461 2 C s 102 -6.702090 4 C px 314 -6.722997 13 H s 101 -4.442178 4 C s 160 -4.310325 6 C px 201 4.291969 8 C pz 130 -4.229519 5 C s Vector 95 Occ=0.000000D+00 E= 3.423645D-01 MO Center= -7.6D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.636613 4 C s 159 -18.359880 6 C s 198 17.178617 8 C s 130 -9.478500 5 C s 160 7.740508 6 C px 285 -6.963368 11 N s 161 5.260214 6 C py 102 4.539588 4 C px 256 -3.861197 10 O s 162 3.710440 6 C pz Vector 96 Occ=0.000000D+00 E= 3.567066D-01 MO Center= -8.1D-01, 9.2D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.100681 11 N s 43 7.487559 2 C s 178 6.081724 7 H s 162 -5.709691 6 C pz 101 5.543620 4 C s 46 -5.430487 2 C pz 131 5.151080 5 C px 102 5.113515 4 C px 160 -5.095748 6 C px 227 -4.406464 9 O s Vector 97 Occ=0.000000D+00 E= 3.656578D-01 MO Center= -8.8D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.292739 2 C s 285 12.814361 11 N s 101 -12.018213 4 C s 160 -5.507718 6 C px 130 -5.213632 5 C s 104 -4.912516 4 C pz 103 4.249402 4 C py 303 3.673736 12 H s 353 -3.433473 17 H s 72 -3.304165 3 O s Vector 98 Occ=0.000000D+00 E= 3.773776D-01 MO Center= -8.1D-02, 8.3D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.644671 5 C s 198 -26.445862 8 C s 159 23.117295 6 C s 43 -18.799595 2 C s 101 17.376155 4 C s 161 -9.294823 6 C py 285 -8.413377 11 N s 178 -6.729892 7 H s 46 6.509181 2 C pz 177 -6.375432 7 H s Vector 99 Occ=0.000000D+00 E= 3.842509D-01 MO Center= -3.6D-01, 1.1D+00, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.180581 2 C s 130 -14.143076 5 C s 159 -13.246494 6 C s 72 -7.061719 3 O s 198 6.695598 8 C s 102 6.061917 4 C px 131 5.535462 5 C px 46 -4.911276 2 C pz 324 4.512929 14 H s 285 -4.380882 11 N s Vector 100 Occ=0.000000D+00 E= 3.938876D-01 MO Center= 6.4D-01, -6.1D-01, -7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.616080 4 C s 159 -25.070037 6 C s 256 14.639233 10 O s 198 -13.690549 8 C s 131 12.447846 5 C px 102 10.354164 4 C px 285 10.254565 11 N s 162 9.048961 6 C pz 132 -8.055929 5 C py 130 -7.522789 5 C s Vector 101 Occ=0.000000D+00 E= 4.035686D-01 MO Center= -5.1D-01, -6.4D-01, -4.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.668489 4 C s 159 -17.181865 6 C s 285 10.612389 11 N s 130 -10.321287 5 C s 162 8.962865 6 C pz 256 8.302526 10 O s 43 -7.892886 2 C s 132 -6.971849 5 C py 131 6.450383 5 C px 103 5.783106 4 C py Vector 102 Occ=0.000000D+00 E= 4.143107D-01 MO Center= -1.7D-02, -3.1D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.969493 4 C s 159 -21.961698 6 C s 198 -15.609946 8 C s 285 14.892993 11 N s 131 11.790315 5 C px 102 10.394995 4 C px 14 -9.280734 1 O s 43 9.116428 2 C s 161 -8.848992 6 C py 130 -7.482812 5 C s Vector 103 Occ=0.000000D+00 E= 4.211667D-01 MO Center= -4.3D-01, -1.8D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.969966 2 C s 101 -23.161762 4 C s 14 -14.628567 1 O s 303 8.695888 12 H s 159 8.259379 6 C s 39 7.602778 2 C s 227 -5.171896 9 O s 285 -4.713258 11 N s 45 -4.421742 2 C py 46 -3.883470 2 C pz Vector 104 Occ=0.000000D+00 E= 4.352810D-01 MO Center= -2.2D-01, 2.8D-01, 8.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.701869 4 C s 159 -11.945794 6 C s 14 -5.807704 1 O s 102 5.148885 4 C px 130 -4.984142 5 C s 131 4.719269 5 C px 285 4.697262 11 N s 126 -4.618320 5 C s 132 -4.559915 5 C py 256 -2.919989 10 O s Vector 105 Occ=0.000000D+00 E= 4.504898D-01 MO Center= 1.8D-01, -5.0D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.394612 4 C s 285 8.491333 11 N s 256 -5.814444 10 O s 162 5.188267 6 C pz 43 -4.960528 2 C s 39 4.852596 2 C s 160 -4.836908 6 C px 303 -4.596985 12 H s 159 -4.496172 6 C s 198 4.162911 8 C s Vector 106 Occ=0.000000D+00 E= 4.652439D-01 MO Center= -5.1D-01, 2.3D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.747199 2 C s 198 -8.733719 8 C s 14 -8.043550 1 O s 285 -6.738613 11 N s 39 6.164611 2 C s 101 -5.809834 4 C s 103 5.764938 4 C py 227 5.571882 9 O s 132 -5.316556 5 C py 160 4.707534 6 C px Vector 107 Occ=0.000000D+00 E= 4.697890D-01 MO Center= -1.8D-01, 3.4D-01, -3.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.025152 8 C s 159 -23.228468 6 C s 130 -20.663104 5 C s 101 13.127910 4 C s 97 10.343958 4 C s 200 8.056317 8 C py 161 7.167932 6 C py 227 -6.433908 9 O s 43 6.240188 2 C s 131 5.885487 5 C px Vector 108 Occ=0.000000D+00 E= 4.766801D-01 MO Center= 9.4D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.495746 8 C s 256 -6.043701 10 O s 194 5.502350 8 C s 155 4.743140 6 C s 126 4.688181 5 C s 200 3.939415 8 C py 161 3.918777 6 C py 285 -3.903528 11 N s 101 -3.782261 4 C s 227 -3.753561 9 O s Vector 109 Occ=0.000000D+00 E= 4.959480D-01 MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.551768 3 O s 39 -5.426452 2 C s 43 -5.086519 2 C s 101 -4.730725 4 C s 133 -4.480137 5 C pz 155 4.496730 6 C s 103 4.388867 4 C py 41 -3.434066 2 C py 194 -3.395356 8 C s 344 -3.376734 16 H s Vector 110 Occ=0.000000D+00 E= 5.043277D-01 MO Center= -1.5D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.955018 2 C s 155 9.242941 6 C s 194 -7.225459 8 C s 133 -5.722722 5 C pz 39 5.492117 2 C s 14 -5.078186 1 O s 344 -4.300750 16 H s 72 -4.067837 3 O s 131 3.704004 5 C px 162 3.464259 6 C pz center of mass -------------- x = -0.04462702 y = -0.02537395 z = 0.03926676 moments of inertia (a.u.) ------------------ 1478.335712027961 512.360825760505 420.135761488078 512.360825760505 1521.381999731600 -315.691585787353 420.135761488078 -315.691585787353 2184.573933957315 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.101684 -0.207538 -0.207538 2.516759 1 0 1 0 0.120318 -0.480142 -0.480142 1.080602 1 0 0 1 -1.021917 -0.184752 -0.184752 -0.652412 2 2 0 0 -40.049230 -326.327750 -326.327750 612.606270 2 1 1 0 3.655215 131.604423 131.604423 -259.553631 2 1 0 1 5.510231 108.773903 108.773903 -212.037574 2 0 2 0 -54.018086 -305.769477 -305.769477 557.520869 2 0 1 1 -6.579745 -78.452050 -78.452050 150.324355 2 0 0 2 -46.772118 -134.775639 -134.775639 222.779160 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.261408 0.245684 2.749778 -0.000169 0.000196 -0.000094 2 C -2.867064 2.354174 1.414977 0.000040 -0.000360 0.000086 3 O -3.087236 4.401662 2.356324 0.000041 0.000257 0.000094 4 C -2.036991 1.999839 -1.313217 -0.000053 0.000005 -0.000146 5 C 0.851398 1.900917 -1.499661 0.000024 -0.000163 -0.000018 6 C 2.134358 -0.192562 0.051097 0.000298 0.000282 0.000031 7 H 1.655475 0.052190 2.042659 -0.000096 0.000026 0.000057 8 C 1.077648 -2.764340 -0.750491 -0.000146 -0.000303 -0.000260 9 O -1.001008 -3.483108 -0.147861 0.000317 0.000047 -0.000023 10 O 2.575618 -4.116183 -2.217057 -0.000371 0.000126 0.000107 11 N 4.860841 -0.149384 -0.406836 -0.000135 -0.000050 0.000164 12 H -2.810432 -1.248401 1.766271 0.000112 -0.000111 -0.000002 13 H -2.700269 3.640882 -2.354577 0.000013 0.000104 0.000166 14 H -2.880221 0.309810 -2.126554 0.000095 -0.000074 -0.000068 15 H 1.611611 3.700814 -0.838970 -0.000063 0.000019 -0.000028 16 H 1.400691 1.679009 -3.476852 0.000012 -0.000057 0.000049 17 H 4.157902 -3.165811 -2.338721 0.000116 0.000022 0.000030 18 H 5.852030 -0.590673 1.167449 0.000010 0.000095 0.000017 19 H 5.440262 1.575855 -0.990981 -0.000046 -0.000059 -0.000162 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.41 | ---------------------------------------- | WALL | 0.01 | 11.43 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 14 -551.61761983 -3.8D-06 0.00031 0.00007 0.00377 0.01432 858.3 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33694 -0.00011 2 Stretch 1 12 0.97618 0.00012 3 Stretch 2 3 1.19819 0.00027 4 Stretch 2 4 1.52065 0.00007 5 Stretch 4 5 1.53255 -0.00008 6 Stretch 4 13 1.08673 -0.00000 7 Stretch 4 14 1.08820 0.00005 8 Stretch 5 6 1.53676 -0.00017 9 Stretch 5 15 1.09145 -0.00001 10 Stretch 5 16 1.09224 -0.00004 11 Stretch 6 7 1.09164 0.00008 12 Stretch 6 8 1.53126 0.00017 13 Stretch 6 11 1.46318 -0.00017 14 Stretch 8 9 1.20678 -0.00031 15 Stretch 8 10 1.32000 -0.00031 16 Stretch 10 17 0.97885 0.00011 17 Stretch 11 18 1.01176 -0.00000 18 Stretch 11 19 1.01146 -0.00002 19 Bend 1 2 3 121.32186 0.00001 20 Bend 1 2 4 116.34502 0.00002 21 Bend 2 1 12 110.86104 0.00003 22 Bend 2 4 5 110.69694 0.00003 23 Bend 2 4 13 106.83360 -0.00004 24 Bend 2 4 14 111.00153 0.00002 25 Bend 3 2 4 122.29626 -0.00003 26 Bend 4 5 6 115.52178 0.00002 27 Bend 4 5 15 108.49195 -0.00002 28 Bend 4 5 16 109.31489 0.00000 29 Bend 5 4 13 108.46766 -0.00000 30 Bend 5 4 14 110.81969 -0.00004 31 Bend 5 6 7 109.11395 -0.00001 32 Bend 5 6 8 109.35609 -0.00004 33 Bend 5 6 11 109.62919 -0.00000 34 Bend 6 5 15 107.16941 -0.00001 35 Bend 6 5 16 108.44882 -0.00000 36 Bend 6 8 9 122.66886 -0.00002 37 Bend 6 8 10 115.16505 0.00006 38 Bend 6 11 18 111.79098 0.00001 39 Bend 6 11 19 111.32312 -0.00001 40 Bend 7 6 8 106.74485 0.00001 41 Bend 7 6 11 112.76445 0.00002 42 Bend 8 6 11 109.15313 0.00002 43 Bend 8 10 17 105.89751 0.00001 44 Bend 9 8 10 122.13604 -0.00004 45 Bend 13 4 14 108.88871 0.00004 46 Bend 15 5 16 107.61280 0.00001 47 Bend 18 11 19 107.62666 0.00001 48 Torsion 1 2 4 5 -90.29640 -0.00002 49 Torsion 1 2 4 13 151.79313 -0.00001 50 Torsion 1 2 4 14 33.20950 -0.00004 51 Torsion 2 4 5 6 58.36745 -0.00002 52 Torsion 2 4 5 15 -61.93749 -0.00001 53 Torsion 2 4 5 16 -179.02185 -0.00001 54 Torsion 3 2 1 12 -173.23374 0.00004 55 Torsion 3 2 4 5 87.52100 -0.00000 56 Torsion 3 2 4 13 -30.38946 0.00001 57 Torsion 3 2 4 14 -148.97309 -0.00003 58 Torsion 4 2 1 12 4.60658 0.00005 59 Torsion 4 5 6 7 -59.02724 0.00001 60 Torsion 4 5 6 8 57.39167 -0.00000 61 Torsion 4 5 6 11 177.02830 -0.00000 62 Torsion 5 6 8 9 -74.42353 -0.00001 63 Torsion 5 6 8 10 103.62014 -0.00002 64 Torsion 5 6 11 18 144.31823 -0.00002 65 Torsion 5 6 11 19 23.91128 -0.00004 66 Torsion 6 5 4 13 175.27520 -0.00005 67 Torsion 6 5 4 14 -65.24318 -0.00003 68 Torsion 6 8 10 17 4.92005 0.00003 69 Torsion 7 6 5 15 61.99522 -0.00001 70 Torsion 7 6 5 16 177.90313 -0.00001 71 Torsion 7 6 8 9 43.48922 -0.00004 72 Torsion 7 6 8 10 -138.46710 -0.00004 73 Torsion 7 6 11 18 22.53650 -0.00001 74 Torsion 7 6 11 19 -97.87045 -0.00003 75 Torsion 8 6 5 15 178.41413 -0.00002 76 Torsion 8 6 5 16 -65.67796 -0.00002 77 Torsion 8 6 11 18 -95.92084 -0.00006 78 Torsion 8 6 11 19 143.67221 -0.00008 79 Torsion 9 8 6 11 165.64705 -0.00000 80 Torsion 9 8 10 17 -177.02476 0.00002 81 Torsion 10 8 6 11 -16.30928 -0.00000 82 Torsion 11 6 5 15 -61.94923 -0.00002 83 Torsion 11 6 5 16 53.95868 -0.00002 84 Torsion 13 4 5 15 54.97025 -0.00004 85 Torsion 13 4 5 16 -62.11411 -0.00004 86 Torsion 14 4 5 15 174.45187 -0.00002 87 Torsion 14 4 5 16 57.36751 -0.00002 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.16152E-06 Largest S eigenvalue : 6.16152E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.16D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 848.3 Time prior to 1st pass: 848.3 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176082750 -1.12D+03 4.32D-05 9.64D-05 854.2 d= 0,ls=0.0,diis 2 -551.6176226385 -1.44D-05 6.33D-06 2.37D-06 860.1 d= 0,ls=0.0,diis 3 -551.6176232460 -6.07D-07 2.55D-06 4.05D-07 866.0 Total DFT energy = -551.617623245979 One electron energy = -1889.652286321287 Coulomb energy = 836.439193669245 Exchange-Corr. energy = -71.666321262462 Nuclear repulsion energy = 573.261790668525 Numeric. integr. density = 78.000036875748 Total iterative time = 17.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056991D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264030D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397037 10 O s 219 0.251158 9 O s 252 0.245047 10 O s 190 0.228801 8 C s Vector 12 Occ=2.000000D+00 E=-1.226747D+00 MO Center= -1.6D+00, 8.5D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.391088 1 O s 64 0.262430 3 O s 10 0.234974 1 O s 35 0.233262 2 C s 68 0.154035 3 O s Vector 13 Occ=2.000000D+00 E=-1.174922D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403701 9 O s 248 -0.307916 10 O s 223 0.298099 9 O s 252 -0.200955 10 O s Vector 14 Occ=2.000000D+00 E=-1.138824D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395533 3 O s 6 -0.329387 1 O s 68 0.271354 3 O s 10 -0.213918 1 O s Vector 15 Occ=2.000000D+00 E=-1.053112D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419202 11 N s 281 0.227389 11 N s 151 0.223474 6 C s Vector 16 Occ=2.000000D+00 E=-9.240708D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304964 5 C s 93 0.265744 4 C s 277 -0.174128 11 N s Vector 17 Occ=2.000000D+00 E=-8.334618D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288653 6 C s 93 0.263548 4 C s 190 -0.161994 8 C s 277 0.162100 11 N s Vector 18 Occ=2.000000D+00 E=-7.586885D-01 MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298271 5 C s 190 -0.203233 8 C s 93 -0.167407 4 C s 35 -0.163784 2 C s Vector 19 Occ=2.000000D+00 E=-7.216180D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259256 10 O px 190 -0.191665 8 C s 245 0.174446 10 O px 253 0.164872 10 O px 155 0.155441 6 C s Vector 20 Occ=2.000000D+00 E=-6.956985D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285110 1 O py 35 0.249726 2 C s 4 0.191804 1 O py 12 0.175774 1 O py Vector 21 Occ=2.000000D+00 E=-6.436292D-01 MO Center= 6.4D-01, -2.3D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155186 8 C s Vector 22 Occ=2.000000D+00 E=-6.232738D-01 MO Center= 1.4D+00, 5.6D-02, -4.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.168913 11 N pz 362 0.162433 18 H s Vector 23 Occ=2.000000D+00 E=-6.028258D-01 MO Center= 8.7D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.182200 11 N px 152 0.168062 6 C px Vector 24 Occ=2.000000D+00 E=-5.914530D-01 MO Center= -3.3D-01, 3.5D-01, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.175633 2 C s Vector 25 Occ=2.000000D+00 E=-5.773724D-01 MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.202653 9 O px 101 0.156187 4 C s 224 0.151459 9 O px Vector 26 Occ=2.000000D+00 E=-5.534358D-01 MO Center= 4.5D-01, -7.1D-01, -1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177065 10 O pz 191 0.172118 8 C px Vector 27 Occ=2.000000D+00 E=-5.422691D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.245976 4 C s 9 -0.186466 1 O pz 66 0.158737 3 O py 43 -0.153123 2 C s 159 -0.153416 6 C s Vector 28 Occ=2.000000D+00 E=-5.317002D-01 MO Center= -5.5D-01, 7.1D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225228 4 C s 159 -0.177007 6 C s 36 -0.162392 2 C px Vector 29 Occ=2.000000D+00 E=-5.221716D-01 MO Center= -2.9D-01, 5.5D-01, 5.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171409 10 O py Vector 30 Occ=2.000000D+00 E=-4.940024D-01 MO Center= -4.0D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.177325 5 C s 159 0.159821 6 C s Vector 31 Occ=2.000000D+00 E=-4.792926D-01 MO Center= -1.5D-01, -2.7D-02, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.246670 6 C s 130 0.235740 5 C s 198 -0.214083 8 C s 250 0.177934 10 O py Vector 32 Occ=2.000000D+00 E=-4.631767D-01 MO Center= 2.6D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.174322 8 C s Vector 33 Occ=2.000000D+00 E=-4.483233D-01 MO Center= -1.4D-01, 5.5D-01, -2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.220048 5 C px 94 0.208845 4 C px 127 -0.181166 5 C px Vector 34 Occ=2.000000D+00 E=-4.302281D-01 MO Center= -7.6D-01, 6.8D-01, 5.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203615 1 O pz 13 0.164198 1 O pz Vector 35 Occ=2.000000D+00 E=-4.176369D-01 MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.355659 4 C s 159 -0.333331 6 C s 222 -0.249648 9 O pz 251 0.228199 10 O pz 226 -0.225051 9 O pz 255 0.214284 10 O pz 130 -0.204700 5 C s 218 -0.167080 9 O pz 155 -0.155000 6 C s 247 0.152454 10 O pz Vector 36 Occ=2.000000D+00 E=-4.002045D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.200482 11 N pz 221 0.196110 9 O py 284 0.194915 11 N pz 225 0.189059 9 O py 283 0.162336 11 N py 279 0.152049 11 N py 281 -0.152336 11 N s Vector 37 Occ=2.000000D+00 E=-3.881759D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.286657 3 O px 7 -0.260416 1 O px 11 -0.255234 1 O px 69 0.251324 3 O px 61 0.191604 3 O px 3 -0.175149 1 O px Vector 38 Occ=2.000000D+00 E=-3.622665D-01 MO Center= 8.8D-01, -6.9D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222347 9 O py 225 0.220014 9 O py 281 0.183213 11 N s 155 0.170757 6 C s 279 -0.162746 11 N py 283 -0.163357 11 N py 280 -0.160633 11 N pz 284 -0.159028 11 N pz 217 0.151887 9 O py Vector 39 Occ=2.000000D+00 E=-3.475193D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.445789 4 C s 67 -0.342866 3 O pz 71 -0.316179 3 O pz 159 -0.281211 6 C s 63 -0.233068 3 O pz 43 -0.200236 2 C s Vector 40 Occ=0.000000D+00 E=-2.269401D-02 MO Center= 3.3D+00, 4.4D-01, 2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.860454 2 C s 159 1.756715 6 C s 160 1.389308 6 C px 364 -1.188073 18 H s 130 1.134237 5 C s 374 -1.049045 19 H s 198 0.861297 8 C s 344 -0.779107 16 H s 334 -0.704486 15 H s 101 -0.676311 4 C s Vector 41 Occ=0.000000D+00 E=-3.300228D-03 MO Center= 8.8D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.500927 4 C s 344 -2.290200 16 H s 198 2.180755 8 C s 314 -1.659773 13 H s 159 -1.408820 6 C s 364 1.219577 18 H s 178 1.142797 7 H s 133 -0.849651 5 C pz 161 0.825040 6 C py 162 -0.597475 6 C pz Vector 42 Occ=0.000000D+00 E= 5.884099D-03 MO Center= 1.5D+00, 8.7D-02, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.475044 8 C s 334 2.362432 15 H s 161 1.794089 6 C py 130 -1.764864 5 C s 354 -1.454069 17 H s 131 -1.408084 5 C px 133 -1.404406 5 C pz 43 -1.391906 2 C s 159 -1.390889 6 C s 344 -1.305846 16 H s Vector 43 Occ=0.000000D+00 E= 8.004496D-03 MO Center= 6.6D-01, 1.6D-01, -3.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.144847 8 C s 178 2.912437 7 H s 374 -1.919516 19 H s 43 -1.855704 2 C s 162 -1.627982 6 C pz 130 1.316489 5 C s 200 -1.230485 8 C py 324 1.136744 14 H s 159 0.990649 6 C s 314 0.972993 13 H s Vector 44 Occ=0.000000D+00 E= 1.941897D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.140113 4 C s 354 2.084146 17 H s 314 -1.857598 13 H s 198 -1.272685 8 C s 159 -1.185325 6 C s 199 -1.011900 8 C px 103 0.798289 4 C py 324 -0.779771 14 H s 43 0.721173 2 C s 131 0.721801 5 C px Vector 45 Occ=0.000000D+00 E= 3.243505D-02 MO Center= -4.8D-01, 5.7D-02, -6.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.379986 6 C s 101 -7.031821 4 C s 130 5.700481 5 C s 198 -5.560728 8 C s 324 3.869785 14 H s 344 -3.124500 16 H s 103 2.932093 4 C py 314 -2.882662 13 H s 374 2.352607 19 H s 131 -2.304324 5 C px Vector 46 Occ=0.000000D+00 E= 3.329359D-02 MO Center= 1.1D+00, 2.6D-01, -2.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.159423 4 C s 159 -4.578299 6 C s 178 4.021915 7 H s 160 3.432505 6 C px 344 2.903406 16 H s 314 -2.770533 13 H s 364 -2.209377 18 H s 43 -2.067324 2 C s 133 2.030096 5 C pz 161 -1.584998 6 C py Vector 47 Occ=0.000000D+00 E= 3.622348D-02 MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.794432 4 C s 198 -5.498976 8 C s 43 -3.808457 2 C s 314 3.453204 13 H s 334 3.230673 15 H s 324 -2.778187 14 H s 130 2.590920 5 C s 103 -2.564449 4 C py 344 -2.576187 16 H s 354 2.342146 17 H s Vector 48 Occ=0.000000D+00 E= 4.705204D-02 MO Center= -9.2D-02, -3.0D-02, 1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.532013 2 C s 198 6.078622 8 C s 130 -5.453157 5 C s 101 -4.922943 4 C s 334 4.796581 15 H s 324 4.584478 14 H s 103 3.244551 4 C py 344 -3.063789 16 H s 304 -3.046318 12 H s 161 2.823100 6 C py Vector 49 Occ=0.000000D+00 E= 4.951709D-02 MO Center= -6.8D-01, 5.5D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.027194 4 C s 178 -4.173641 7 H s 131 3.260829 5 C px 344 -3.150198 16 H s 162 3.129059 6 C pz 132 -3.016187 5 C py 334 2.781479 15 H s 102 1.962029 4 C px 133 -1.643939 5 C pz 200 -1.601695 8 C py Vector 50 Occ=0.000000D+00 E= 5.502665D-02 MO Center= -2.3D-01, 5.3D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.412018 2 C s 198 -3.837641 8 C s 285 3.404435 11 N s 334 3.067077 15 H s 160 -2.925761 6 C px 178 -2.669698 7 H s 200 -2.433193 8 C py 131 2.351282 5 C px 161 -2.202857 6 C py 132 -2.168296 5 C py Vector 51 Occ=0.000000D+00 E= 6.717219D-02 MO Center= 1.1D-01, 3.2D-01, 2.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.319669 8 C s 43 -5.723234 2 C s 178 -4.456258 7 H s 159 -3.838042 6 C s 101 3.731796 4 C s 314 -3.442242 13 H s 161 3.409854 6 C py 130 -3.389928 5 C s 334 3.118792 15 H s 364 3.134210 18 H s Vector 52 Occ=0.000000D+00 E= 7.898123D-02 MO Center= 6.7D-01, -1.8D-01, -3.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.530741 11 N s 101 -5.310905 4 C s 131 -3.927091 5 C px 160 -3.485058 6 C px 178 3.106370 7 H s 198 -2.839633 8 C s 324 -2.853141 14 H s 374 2.145435 19 H s 200 -2.022996 8 C py 130 -1.955230 5 C s Vector 53 Occ=0.000000D+00 E= 8.280024D-02 MO Center= -1.1D+00, 2.9D-01, 4.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.142651 4 C s 43 -11.058739 2 C s 130 4.132482 5 C s 46 3.522172 2 C pz 104 3.305753 4 C pz 162 3.312025 6 C pz 200 -3.196485 8 C py 160 -3.143468 6 C px 45 3.112964 2 C py 285 2.653522 11 N s Vector 54 Occ=0.000000D+00 E= 9.063748D-02 MO Center= 5.9D-02, -1.4D-01, -5.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.615550 4 C s 159 -8.380017 6 C s 43 -7.744056 2 C s 160 -7.454105 6 C px 285 6.279285 11 N s 324 3.894028 14 H s 178 3.767949 7 H s 130 -2.996226 5 C s 314 -2.792445 13 H s 46 2.764052 2 C pz Vector 55 Occ=0.000000D+00 E= 9.482995D-02 MO Center= 1.4D-01, -2.5D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.913244 8 C s 43 9.284861 2 C s 130 -8.091063 5 C s 161 7.889080 6 C py 101 -7.002851 4 C s 104 -5.393154 4 C pz 200 3.709742 8 C py 159 -3.253990 6 C s 199 3.079222 8 C px 324 -2.854313 14 H s Vector 56 Occ=0.000000D+00 E= 9.935482D-02 MO Center= -5.0D-02, 2.7D-01, 2.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.364333 4 C s 159 -6.347290 6 C s 43 4.289936 2 C s 161 -3.746510 6 C py 130 -3.696629 5 C s 102 3.113791 4 C px 131 3.083938 5 C px 200 2.732900 8 C py 72 -2.708616 3 O s 160 1.788113 6 C px Vector 57 Occ=0.000000D+00 E= 1.041949D-01 MO Center= -5.3D-01, 1.6D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.274408 4 C s 159 -9.260971 6 C s 131 8.061318 5 C px 162 5.448107 6 C pz 102 4.529650 4 C px 201 -3.615179 8 C pz 43 -3.569180 2 C s 161 -3.531524 6 C py 46 3.127609 2 C pz 178 -2.564478 7 H s Vector 58 Occ=0.000000D+00 E= 1.096856D-01 MO Center= 5.8D-01, 2.0D-01, -9.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.493763 6 C s 130 15.634325 5 C s 198 -14.512461 8 C s 101 -11.982069 4 C s 160 7.931933 6 C px 285 -7.264094 11 N s 162 -5.549540 6 C pz 199 -5.087195 8 C px 102 -4.787395 4 C px 200 -4.293032 8 C py Vector 59 Occ=0.000000D+00 E= 1.184979D-01 MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.023523 8 C s 43 10.643315 2 C s 161 4.515932 6 C py 314 -4.226395 13 H s 132 3.920044 5 C py 101 -3.894741 4 C s 133 -3.654964 5 C pz 334 -3.667673 15 H s 344 -3.633828 16 H s 200 3.240003 8 C py Vector 60 Occ=0.000000D+00 E= 1.234126D-01 MO Center= 8.7D-01, 3.2D-01, 5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.440747 4 C s 159 -16.224793 6 C s 131 8.690234 5 C px 178 7.588884 7 H s 130 -7.157324 5 C s 43 -5.199874 2 C s 162 -3.503146 6 C pz 102 3.451263 4 C px 304 2.561516 12 H s 133 2.440029 5 C pz Vector 61 Occ=0.000000D+00 E= 1.305749D-01 MO Center= 5.4D-01, 4.3D-02, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.208248 2 C s 198 -17.153373 8 C s 104 -8.587417 4 C pz 161 -8.058238 6 C py 131 7.200715 5 C px 159 7.236558 6 C s 101 -5.615957 4 C s 178 -5.636844 7 H s 130 5.007378 5 C s 133 5.003909 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355987D-01 MO Center= -6.4D-01, 9.1D-01, 3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.271275 8 C s 130 -8.195916 5 C s 178 6.672863 7 H s 132 5.618933 5 C py 159 -5.629290 6 C s 101 -5.410736 4 C s 161 5.364568 6 C py 334 -4.825470 15 H s 43 4.295419 2 C s 102 4.269197 4 C px Vector 63 Occ=0.000000D+00 E= 1.398759D-01 MO Center= 6.3D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.344113 8 C s 159 24.862574 6 C s 130 18.995133 5 C s 101 -17.596133 4 C s 161 -10.826844 6 C py 162 -9.419645 6 C pz 131 -8.330324 5 C px 285 -7.224469 11 N s 133 6.875425 5 C pz 199 -6.832420 8 C px Vector 64 Occ=0.000000D+00 E= 1.439230D-01 MO Center= 3.1D-02, 1.7D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.590321 8 C s 101 21.033497 4 C s 159 -18.266953 6 C s 43 -16.406264 2 C s 130 -11.481001 5 C s 161 8.037617 6 C py 46 6.637780 2 C pz 200 6.616110 8 C py 104 5.474813 4 C pz 344 5.367930 16 H s Vector 65 Occ=0.000000D+00 E= 1.475253D-01 MO Center= -4.5D-01, 5.8D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.439180 14 H s 103 8.044299 4 C py 101 -7.875587 4 C s 130 -5.651615 5 C s 314 -4.569273 13 H s 43 4.320749 2 C s 199 4.195246 8 C px 344 3.770135 16 H s 162 -3.307081 6 C pz 334 -3.071308 15 H s Vector 66 Occ=0.000000D+00 E= 1.512998D-01 MO Center= 1.1D+00, 9.0D-01, -1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.458177 4 C s 43 -7.966057 2 C s 178 -7.918579 7 H s 162 7.695306 6 C pz 132 -6.584125 5 C py 103 6.268773 4 C py 160 6.088196 6 C px 285 -5.547293 11 N s 133 -5.117461 5 C pz 324 4.894760 14 H s Vector 67 Occ=0.000000D+00 E= 1.616461D-01 MO Center= 4.3D-02, 1.8D-01, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.440890 4 C s 198 8.068520 8 C s 344 7.664855 16 H s 324 -7.043396 14 H s 132 6.908420 5 C py 159 -5.698583 6 C s 133 5.354420 5 C pz 160 5.273007 6 C px 334 -5.081015 15 H s 103 -3.956716 4 C py Vector 68 Occ=0.000000D+00 E= 1.652831D-01 MO Center= -1.3D-01, 4.1D-01, -2.7D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.703797 2 C s 198 -16.007865 8 C s 102 12.228368 4 C px 161 -9.142157 6 C py 160 8.421142 6 C px 159 -7.691317 6 C s 131 7.103250 5 C px 46 -6.979881 2 C pz 133 5.847470 5 C pz 104 -5.367600 4 C pz Vector 69 Occ=0.000000D+00 E= 1.682554D-01 MO Center= 1.3D+00, -4.5D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.215467 4 C s 159 -19.321621 6 C s 43 -14.801634 2 C s 131 8.006773 5 C px 102 6.218858 4 C px 161 -6.138863 6 C py 198 -5.629499 8 C s 104 4.622725 4 C pz 133 4.498801 5 C pz 132 -3.687863 5 C py Vector 70 Occ=0.000000D+00 E= 1.739014D-01 MO Center= 1.5D-01, 8.5D-01, 8.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.438559 2 C s 130 -23.967910 5 C s 159 -20.380833 6 C s 198 14.829456 8 C s 131 8.797042 5 C px 102 8.442260 4 C px 334 6.805297 15 H s 132 -6.146634 5 C py 46 -5.463132 2 C pz 324 5.443388 14 H s Vector 71 Occ=0.000000D+00 E= 1.811090D-01 MO Center= 9.6D-01, 1.6D-01, -7.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.842214 4 C s 43 -19.063947 2 C s 159 -13.504242 6 C s 132 -9.605131 5 C py 104 8.143450 4 C pz 103 7.161939 4 C py 162 5.829214 6 C pz 131 5.720530 5 C px 334 5.109985 15 H s 46 4.472105 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985311D-01 MO Center= 1.8D+00, 6.6D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.437400 4 C s 159 -25.145820 6 C s 131 14.143725 5 C px 130 -11.213039 5 C s 102 9.697094 4 C px 198 6.260524 8 C s 178 5.925138 7 H s 133 3.835972 5 C pz 334 -3.592832 15 H s 132 -3.353281 5 C py Vector 73 Occ=0.000000D+00 E= 2.029222D-01 MO Center= 1.1D+00, 4.4D-01, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.545862 4 C s 159 -33.025331 6 C s 198 19.839193 8 C s 130 -18.122465 5 C s 131 15.361060 5 C px 162 12.252674 6 C pz 43 -9.436130 2 C s 102 8.929236 4 C px 285 6.985219 11 N s 178 -6.596392 7 H s Vector 74 Occ=0.000000D+00 E= 2.131218D-01 MO Center= 1.1D+00, 9.2D-03, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.698749 4 C s 43 -28.009155 2 C s 198 -26.927418 8 C s 130 12.482365 5 C s 161 -10.288597 6 C py 132 -10.212913 5 C py 162 9.113567 6 C pz 285 8.931612 11 N s 104 8.495360 4 C pz 131 8.056161 5 C px Vector 75 Occ=0.000000D+00 E= 2.186544D-01 MO Center= 9.9D-01, -2.2D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 20.263706 8 C s 101 13.647149 4 C s 285 -9.182896 11 N s 160 7.656673 6 C px 162 7.255228 6 C pz 178 -7.235340 7 H s 43 -6.467655 2 C s 155 6.207007 6 C s 200 5.232817 8 C py 159 -4.731654 6 C s Vector 76 Occ=0.000000D+00 E= 2.265397D-01 MO Center= 3.6D-01, 8.4D-02, 3.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.134629 2 C s 198 -6.892209 8 C s 161 -6.582098 6 C py 159 -5.535717 6 C s 101 4.804978 4 C s 162 -4.553564 6 C pz 14 -4.103066 1 O s 199 -4.021410 8 C px 304 -3.999799 12 H s 102 3.927891 4 C px Vector 77 Occ=0.000000D+00 E= 2.335969D-01 MO Center= -3.0D-01, -6.6D-01, 4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.525216 8 C s 130 -10.728421 5 C s 159 -9.074929 6 C s 161 7.485704 6 C py 43 5.384554 2 C s 133 -4.662441 5 C pz 194 -3.682790 8 C s 160 3.425184 6 C px 200 3.173488 8 C py 126 2.602077 5 C s Vector 78 Occ=0.000000D+00 E= 2.421041D-01 MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.658121 4 C s 43 13.891759 2 C s 198 10.546987 8 C s 104 -8.291797 4 C pz 130 -8.309853 5 C s 132 7.075629 5 C py 133 6.097506 5 C pz 334 -4.601613 15 H s 343 3.832164 16 H s 344 3.757914 16 H s Vector 79 Occ=0.000000D+00 E= 2.453418D-01 MO Center= -3.6D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.037606 2 C s 101 -11.202979 4 C s 159 5.410998 6 C s 39 5.230495 2 C s 285 5.009594 11 N s 198 -4.925248 8 C s 14 -4.606831 1 O s 194 -4.584603 8 C s 46 -3.055400 2 C pz 227 2.914193 9 O s Vector 80 Occ=0.000000D+00 E= 2.548429D-01 MO Center= -4.5D-01, 3.1D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -13.819501 8 C s 43 13.392323 2 C s 161 -8.527814 6 C py 101 -5.509179 4 C s 285 5.235473 11 N s 103 -4.507339 4 C py 133 4.470151 5 C pz 104 -4.280754 4 C pz 131 4.266947 5 C px 46 -3.805412 2 C pz Vector 81 Occ=0.000000D+00 E= 2.625823D-01 MO Center= 7.4D-02, 1.0D+00, -3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.115464 2 C s 101 -14.786396 4 C s 130 -10.225829 5 C s 131 9.734711 5 C px 104 -9.422733 4 C pz 46 -7.672639 2 C pz 344 -6.631282 16 H s 102 6.133062 4 C px 14 -5.924915 1 O s 44 5.876764 2 C px Vector 82 Occ=0.000000D+00 E= 2.656539D-01 MO Center= 2.7D-01, 4.2D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.178061 6 C s 130 14.422231 5 C s 101 -12.066082 4 C s 198 -10.575684 8 C s 285 -9.298886 11 N s 103 7.752842 4 C py 126 -5.436928 5 C s 132 -5.337979 5 C py 102 -4.837663 4 C px 178 -4.851913 7 H s Vector 83 Occ=0.000000D+00 E= 2.728484D-01 MO Center= 9.4D-01, -7.7D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.470396 6 C s 285 -9.952339 11 N s 101 -9.286018 4 C s 178 -6.165970 7 H s 160 5.816821 6 C px 131 -5.676548 5 C px 130 5.612825 5 C s 198 4.624678 8 C s 133 -4.257006 5 C pz 132 -3.887078 5 C py Vector 84 Occ=0.000000D+00 E= 2.827685D-01 MO Center= 2.6D-01, -6.5D-01, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.145603 4 C s 159 -25.794151 6 C s 43 -19.441806 2 C s 198 16.065015 8 C s 130 -11.357670 5 C s 162 8.972893 6 C pz 104 8.779611 4 C pz 161 8.602087 6 C py 285 6.990732 11 N s 131 6.532431 5 C px Vector 85 Occ=0.000000D+00 E= 2.909657D-01 MO Center= 3.3D-01, -2.5D-01, -5.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.155728 8 C s 159 -24.272426 6 C s 101 19.264568 4 C s 130 -19.343162 5 C s 285 13.971035 11 N s 162 12.280958 6 C pz 160 -10.036570 6 C px 43 -8.404896 2 C s 161 8.088533 6 C py 178 -7.650431 7 H s Vector 86 Occ=0.000000D+00 E= 2.948841D-01 MO Center= -3.3D-01, 6.8D-02, 5.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.128062 4 C s 159 -34.231445 6 C s 198 22.162366 8 C s 130 -18.083744 5 C s 43 -12.243155 2 C s 131 6.852182 5 C px 285 6.674992 11 N s 200 6.210808 8 C py 102 5.679371 4 C px 104 4.583959 4 C pz Vector 87 Occ=0.000000D+00 E= 3.013723D-01 MO Center= -2.2D-01, -4.4D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.377537 4 C s 43 -13.096600 2 C s 160 -8.079423 6 C px 285 7.515557 11 N s 103 7.444526 4 C py 159 -6.188977 6 C s 324 6.014070 14 H s 132 -5.834443 5 C py 198 -5.709170 8 C s 162 5.434337 6 C pz Vector 88 Occ=0.000000D+00 E= 3.076063D-01 MO Center= 4.4D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.126546 11 N s 198 -4.823976 8 C s 131 -4.320294 5 C px 200 -4.280826 8 C py 353 -3.808763 17 H s 101 -3.599265 4 C s 103 -3.322109 4 C py 363 -3.282182 18 H s 43 3.183695 2 C s 159 3.074425 6 C s Vector 89 Occ=0.000000D+00 E= 3.111931D-01 MO Center= -2.6D-01, -6.3D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.156654 4 C s 159 -11.950075 6 C s 198 10.777246 8 C s 160 6.535051 6 C px 43 -6.256970 2 C s 285 -6.021135 11 N s 161 5.962709 6 C py 103 -5.861827 4 C py 130 -5.117631 5 C s 303 4.980663 12 H s Vector 90 Occ=0.000000D+00 E= 3.159179D-01 MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.250592 4 C s 159 -8.573405 6 C s 43 -8.312500 2 C s 160 7.274647 6 C px 198 4.752294 8 C s 130 -4.377409 5 C s 14 3.757651 1 O s 324 -3.612344 14 H s 304 3.550865 12 H s 39 -3.522683 2 C s Vector 91 Occ=0.000000D+00 E= 3.229938D-01 MO Center= -2.1D-01, -4.7D-01, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.063983 4 C s 162 8.680789 6 C pz 198 -7.467638 8 C s 159 -6.946985 6 C s 43 -6.537006 2 C s 324 -4.570406 14 H s 161 -4.463173 6 C py 178 -4.303286 7 H s 256 4.120428 10 O s 103 -3.754820 4 C py Vector 92 Occ=0.000000D+00 E= 3.284007D-01 MO Center= -3.5D-01, 2.6D-01, 4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.498010 4 C s 43 -23.328623 2 C s 159 -14.598154 6 C s 162 9.675089 6 C pz 160 -8.631327 6 C px 198 7.925223 8 C s 303 7.186659 12 H s 131 5.846779 5 C px 104 4.974696 4 C pz 14 -4.638758 1 O s Vector 93 Occ=0.000000D+00 E= 3.319198D-01 MO Center= -1.2D-01, 1.1D+00, 4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.863312 4 C s 43 -12.023045 2 C s 159 -6.063870 6 C s 162 -5.739495 6 C pz 178 5.386858 7 H s 130 5.151792 5 C s 256 -4.860468 10 O s 103 -4.714590 4 C py 39 -4.412591 2 C s 45 3.925658 2 C py Vector 94 Occ=0.000000D+00 E= 3.410368D-01 MO Center= -8.0D-01, -5.9D-01, 5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.367460 8 C s 103 8.512588 4 C py 161 8.511781 6 C py 43 -8.460643 2 C s 102 -6.713835 4 C px 314 -6.728806 13 H s 101 -4.451549 4 C s 160 -4.320240 6 C px 201 4.290902 8 C pz 130 -4.203569 5 C s Vector 95 Occ=0.000000D+00 E= 3.423039D-01 MO Center= -7.5D-01, -1.7D-01, 4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.677798 4 C s 159 -18.328864 6 C s 198 17.112950 8 C s 130 -9.325353 5 C s 160 7.799286 6 C px 285 -7.012127 11 N s 161 5.209593 6 C py 102 4.518816 4 C px 256 -3.909124 10 O s 162 3.642493 6 C pz Vector 96 Occ=0.000000D+00 E= 3.566400D-01 MO Center= -8.0D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.218318 11 N s 43 7.681167 2 C s 178 6.099611 7 H s 162 -5.759286 6 C pz 46 -5.452953 2 C pz 101 5.407711 4 C s 131 5.173355 5 C px 102 5.145912 4 C px 160 -5.085392 6 C px 227 -4.412372 9 O s Vector 97 Occ=0.000000D+00 E= 3.656102D-01 MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.349397 2 C s 285 12.748674 11 N s 101 -12.188613 4 C s 160 -5.432699 6 C px 130 -5.297360 5 C s 104 -4.934665 4 C pz 103 4.254740 4 C py 303 3.622429 12 H s 353 -3.418789 17 H s 178 -3.330662 7 H s Vector 98 Occ=0.000000D+00 E= 3.773181D-01 MO Center= -7.3D-02, 8.4D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.642412 5 C s 198 -26.420050 8 C s 159 23.308620 6 C s 43 -18.613472 2 C s 101 17.003322 4 C s 161 -9.287302 6 C py 285 -8.484232 11 N s 178 -6.704795 7 H s 46 6.460438 2 C pz 177 -6.368857 7 H s Vector 99 Occ=0.000000D+00 E= 3.842297D-01 MO Center= -3.7D-01, 1.1D+00, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.272740 2 C s 130 -14.270806 5 C s 159 -13.274828 6 C s 72 -7.054854 3 O s 198 6.907231 8 C s 102 6.025168 4 C px 131 5.474821 5 C px 46 -4.944493 2 C pz 324 4.508883 14 H s 285 -4.383705 11 N s Vector 100 Occ=0.000000D+00 E= 3.937993D-01 MO Center= 6.4D-01, -6.1D-01, -8.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.863115 4 C s 159 -25.257082 6 C s 256 14.663487 10 O s 198 -13.743186 8 C s 131 12.507756 5 C px 102 10.394026 4 C px 285 10.265147 11 N s 162 9.110694 6 C pz 132 -8.136646 5 C py 130 -7.437597 5 C s Vector 101 Occ=0.000000D+00 E= 4.035200D-01 MO Center= -5.1D-01, -6.5D-01, -4.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.519253 4 C s 159 -17.112551 6 C s 285 10.595365 11 N s 130 -10.190645 5 C s 162 8.903287 6 C pz 256 8.249248 10 O s 43 -7.917891 2 C s 132 -6.953775 5 C py 131 6.398280 5 C px 103 5.785708 4 C py Vector 102 Occ=0.000000D+00 E= 4.143797D-01 MO Center= 1.3D-03, -3.1D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.108089 4 C s 159 -22.010253 6 C s 198 -15.641869 8 C s 285 14.881188 11 N s 131 11.770756 5 C px 102 10.346327 4 C px 14 -9.066115 1 O s 161 -8.861788 6 C py 43 8.803785 2 C s 130 -7.307602 5 C s Vector 103 Occ=0.000000D+00 E= 4.210804D-01 MO Center= -4.5D-01, -1.8D-01, 3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.103507 2 C s 101 -22.578399 4 C s 14 -14.768194 1 O s 303 8.738443 12 H s 159 7.850428 6 C s 39 7.611262 2 C s 227 -5.062074 9 O s 285 -4.482383 11 N s 45 -4.452124 2 C py 46 -3.925026 2 C pz Vector 104 Occ=0.000000D+00 E= 4.352415D-01 MO Center= -2.2D-01, 2.8D-01, 8.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.643014 4 C s 159 -11.904884 6 C s 14 -5.748297 1 O s 102 5.094598 4 C px 130 -4.916564 5 C s 131 4.676207 5 C px 285 4.685360 11 N s 126 -4.615366 5 C s 132 -4.561235 5 C py 256 -2.975330 10 O s Vector 105 Occ=0.000000D+00 E= 4.503682D-01 MO Center= 1.7D-01, -4.9D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.267826 4 C s 285 8.442409 11 N s 256 -5.775697 10 O s 162 5.160427 6 C pz 39 4.877670 2 C s 43 -4.889568 2 C s 160 -4.817435 6 C px 303 -4.596121 12 H s 159 -4.455263 6 C s 198 4.183172 8 C s Vector 106 Occ=0.000000D+00 E= 4.652129D-01 MO Center= -5.1D-01, 2.5D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.820177 2 C s 198 -8.591417 8 C s 14 -8.091316 1 O s 285 -6.744853 11 N s 39 6.139090 2 C s 103 5.768331 4 C py 101 -5.612194 4 C s 227 5.541792 9 O s 132 -5.312291 5 C py 160 4.750305 6 C px Vector 107 Occ=0.000000D+00 E= 4.698734D-01 MO Center= -1.8D-01, 3.3D-01, -3.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.348193 8 C s 159 -23.163328 6 C s 130 -20.592923 5 C s 101 12.959470 4 C s 97 10.393257 4 C s 200 8.129653 8 C py 161 7.312701 6 C py 227 -6.482041 9 O s 43 5.884824 2 C s 131 5.711437 5 C px Vector 108 Occ=0.000000D+00 E= 4.765279D-01 MO Center= 9.5D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.381258 8 C s 256 -6.009635 10 O s 194 5.521281 8 C s 155 4.745358 6 C s 126 4.702227 5 C s 200 3.907890 8 C py 161 3.858598 6 C py 285 -3.757639 11 N s 227 -3.712379 9 O s 353 3.519742 17 H s Vector 109 Occ=0.000000D+00 E= 4.959477D-01 MO Center= -8.0D-01, 9.0D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.538375 3 O s 39 -5.415134 2 C s 43 -5.052939 2 C s 101 -4.716241 4 C s 155 4.543747 6 C s 133 -4.515843 5 C pz 103 4.375805 4 C py 41 -3.433690 2 C py 194 -3.421770 8 C s 344 -3.401651 16 H s Vector 110 Occ=0.000000D+00 E= 5.043688D-01 MO Center= -2.1D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.977202 2 C s 155 9.161817 6 C s 194 -7.203203 8 C s 133 -5.711562 5 C pz 39 5.496305 2 C s 14 -5.060291 1 O s 344 -4.297235 16 H s 72 -4.105204 3 O s 131 3.701407 5 C px 162 3.449967 6 C pz center of mass -------------- x = -0.04408234 y = -0.02514214 z = 0.03939664 moments of inertia (a.u.) ------------------ 1478.265657511482 512.285575107416 420.196904788043 512.285575107416 1521.291913015242 -315.441048492746 420.196904788043 -315.441048492746 2184.503597013004 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.097755 -0.228201 -0.228201 2.554157 1 0 1 0 0.119911 -0.488226 -0.488226 1.096363 1 0 0 1 -1.020538 -0.188672 -0.188672 -0.643194 2 2 0 0 -40.036705 -326.322393 -326.322393 612.608080 2 1 1 0 3.646573 131.588891 131.588891 -259.531209 2 1 0 1 5.521935 108.788087 108.788087 -212.054238 2 0 2 0 -54.012250 -305.761737 -305.761737 557.511225 2 0 1 1 -6.575201 -78.389754 -78.389754 150.204307 2 0 0 2 -46.784624 -134.767682 -134.767682 222.750741 Line search: step= 1.00 grad=-4.5D-06 hess= 1.1D-06 energy= -551.617623 mode=accept new step= 1.00 predicted energy= -551.617623 -------- Step 15 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.72630052 0.13041453 1.45541469 2 C 6.0000 -1.51681851 1.24577187 0.74876485 3 O 8.0000 -1.63201964 2.32939478 1.24693844 4 C 6.0000 -1.07828473 1.05787138 -0.69518027 5 C 6.0000 0.45017715 1.00588998 -0.79433124 6 C 6.0000 1.12945603 -0.10145485 0.02672286 7 H 1.0000 0.87706503 0.02896655 1.08078305 8 C 6.0000 0.57059586 -1.46250401 -0.39632653 9 O 8.0000 -0.52907415 -1.84338957 -0.07745278 10 O 8.0000 1.36380588 -2.17806012 -1.17217275 11 N 7.0000 2.57238686 -0.07847627 -0.21656427 12 H 1.0000 -1.48926718 -0.66016616 0.93450104 13 H 1.0000 -1.43004644 1.92598584 -1.24628031 14 H 1.0000 -1.52437640 0.16341324 -1.12528692 15 H 1.0000 0.85162970 1.95899285 -0.44538460 16 H 1.0000 0.74080069 0.88761215 -1.84052415 17 H 1.0000 2.20030613 -1.67411429 -1.23880265 18 H 1.0000 3.09690406 -0.31835570 0.61478992 19 H 1.0000 2.87983068 0.83684664 -0.51792808 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 573.2617906685 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.5541567795 1.0963629943 -0.6431940067 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.16152E-06 Largest S eigenvalue : 6.16152E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.16D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 866.2 Time prior to 1st pass: 866.2 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176232756 -1.12D+03 2.19D-06 4.13D-07 872.2 d= 0,ls=0.0,diis 2 -551.6176232412 3.44D-08 3.19D-06 8.76D-07 878.1 Total DFT energy = -551.617623241152 One electron energy = -1889.651991429205 Coulomb energy = 836.438931324504 Exchange-Corr. energy = -71.666353804976 Nuclear repulsion energy = 573.261790668525 Numeric. integr. density = 78.000036877505 Total iterative time = 11.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056991D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264035D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397064 10 O s 219 0.251109 9 O s 252 0.245063 10 O s 190 0.228803 8 C s Vector 12 Occ=2.000000D+00 E=-1.226771D+00 MO Center= -1.6D+00, 8.5D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.391316 1 O s 64 0.262150 3 O s 10 0.235118 1 O s 35 0.233211 2 C s 68 0.153845 3 O s Vector 13 Occ=2.000000D+00 E=-1.174915D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403721 9 O s 248 -0.307877 10 O s 223 0.298108 9 O s 252 -0.200930 10 O s Vector 14 Occ=2.000000D+00 E=-1.138811D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395684 3 O s 6 -0.329146 1 O s 68 0.271441 3 O s 10 -0.213772 1 O s Vector 15 Occ=2.000000D+00 E=-1.053121D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419199 11 N s 281 0.227386 11 N s 151 0.223482 6 C s Vector 16 Occ=2.000000D+00 E=-9.240780D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304962 5 C s 93 0.265736 4 C s 277 -0.174138 11 N s Vector 17 Occ=2.000000D+00 E=-8.334713D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288650 6 C s 93 0.263551 4 C s 190 -0.161994 8 C s 277 0.162104 11 N s Vector 18 Occ=2.000000D+00 E=-7.586982D-01 MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298271 5 C s 190 -0.203222 8 C s 93 -0.167403 4 C s 35 -0.163798 2 C s Vector 19 Occ=2.000000D+00 E=-7.216254D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259239 10 O px 190 -0.191643 8 C s 245 0.174434 10 O px 253 0.164861 10 O px 155 0.155432 6 C s Vector 20 Occ=2.000000D+00 E=-6.957331D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285137 1 O py 35 0.249651 2 C s 4 0.191823 1 O py 12 0.175787 1 O py Vector 21 Occ=2.000000D+00 E=-6.436396D-01 MO Center= 6.4D-01, -2.3D-01, -2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155183 8 C s Vector 22 Occ=2.000000D+00 E=-6.232806D-01 MO Center= 1.4D+00, 5.7D-02, -4.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.168913 11 N pz 362 0.162427 18 H s Vector 23 Occ=2.000000D+00 E=-6.028303D-01 MO Center= 8.7D-01, -3.6D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.182254 11 N px 152 0.168091 6 C px Vector 24 Occ=2.000000D+00 E=-5.914538D-01 MO Center= -3.3D-01, 3.5D-01, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.175644 2 C s Vector 25 Occ=2.000000D+00 E=-5.773753D-01 MO Center= 1.5D-01, -5.7D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.202614 9 O px 101 0.156098 4 C s 224 0.151430 9 O px Vector 26 Occ=2.000000D+00 E=-5.534347D-01 MO Center= 4.5D-01, -7.1D-01, -1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177035 10 O pz 191 0.172155 8 C px Vector 27 Occ=2.000000D+00 E=-5.422690D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.246462 4 C s 9 -0.186574 1 O pz 66 0.158397 3 O py 43 -0.153333 2 C s 159 -0.153776 6 C s Vector 28 Occ=2.000000D+00 E=-5.316944D-01 MO Center= -5.5D-01, 7.1D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.224632 4 C s 159 -0.176567 6 C s 36 -0.162488 2 C px Vector 29 Occ=2.000000D+00 E=-5.221666D-01 MO Center= -2.9D-01, 5.6D-01, 5.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171484 10 O py Vector 30 Occ=2.000000D+00 E=-4.940150D-01 MO Center= -4.1D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.177485 5 C s 159 0.160008 6 C s Vector 31 Occ=2.000000D+00 E=-4.792986D-01 MO Center= -1.5D-01, -2.8D-02, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.246569 6 C s 130 0.235601 5 C s 198 -0.214030 8 C s 250 0.178017 10 O py Vector 32 Occ=2.000000D+00 E=-4.631749D-01 MO Center= 2.6D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.174241 8 C s Vector 33 Occ=2.000000D+00 E=-4.483353D-01 MO Center= -1.4D-01, 5.5D-01, -2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.220045 5 C px 94 0.208847 4 C px 127 -0.181175 5 C px Vector 34 Occ=2.000000D+00 E=-4.302457D-01 MO Center= -7.6D-01, 6.8D-01, 5.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203570 1 O pz 13 0.164156 1 O pz Vector 35 Occ=2.000000D+00 E=-4.176309D-01 MO Center= 3.2D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.355603 4 C s 159 -0.333290 6 C s 222 -0.249640 9 O pz 251 0.228200 10 O pz 226 -0.225046 9 O pz 255 0.214285 10 O pz 130 -0.204685 5 C s 218 -0.167073 9 O pz 155 -0.155003 6 C s 247 0.152454 10 O pz Vector 36 Occ=2.000000D+00 E=-4.002033D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.200521 11 N pz 221 0.196069 9 O py 284 0.194958 11 N pz 225 0.189024 9 O py 283 0.162349 11 N py 279 0.152068 11 N py 281 -0.152374 11 N s Vector 37 Occ=2.000000D+00 E=-3.881723D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.286726 3 O px 7 -0.260320 1 O px 11 -0.255138 1 O px 69 0.251391 3 O px 61 0.191648 3 O px 3 -0.175087 1 O px Vector 38 Occ=2.000000D+00 E=-3.622694D-01 MO Center= 8.8D-01, -6.9D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222392 9 O py 225 0.220059 9 O py 281 0.183208 11 N s 155 0.170765 6 C s 279 -0.162723 11 N py 283 -0.163322 11 N py 280 -0.160617 11 N pz 284 -0.159017 11 N pz 217 0.151917 9 O py Vector 39 Occ=2.000000D+00 E=-3.474781D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.445842 4 C s 67 -0.342904 3 O pz 71 -0.316227 3 O pz 159 -0.281252 6 C s 63 -0.233091 3 O pz 43 -0.200229 2 C s Vector 40 Occ=0.000000D+00 E=-2.269504D-02 MO Center= 3.3D+00, 4.4D-01, 2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.860472 2 C s 159 1.756778 6 C s 160 1.389306 6 C px 364 -1.188010 18 H s 130 1.134202 5 C s 374 -1.049062 19 H s 198 0.861367 8 C s 344 -0.779172 16 H s 334 -0.704373 15 H s 101 -0.676508 4 C s Vector 41 Occ=0.000000D+00 E=-3.301107D-03 MO Center= 8.8D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.500972 4 C s 344 -2.290371 16 H s 198 2.180780 8 C s 314 -1.659528 13 H s 159 -1.408939 6 C s 364 1.219562 18 H s 178 1.142963 7 H s 133 -0.849755 5 C pz 161 0.825096 6 C py 162 -0.597528 6 C pz Vector 42 Occ=0.000000D+00 E= 5.882261D-03 MO Center= 1.5D+00, 8.6D-02, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.473853 8 C s 334 2.362080 15 H s 161 1.793781 6 C py 130 -1.764409 5 C s 354 -1.453907 17 H s 131 -1.407979 5 C px 133 -1.403993 5 C pz 43 -1.392317 2 C s 159 -1.390569 6 C s 344 -1.305373 16 H s Vector 43 Occ=0.000000D+00 E= 8.002272D-03 MO Center= 6.6D-01, 1.6D-01, -3.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.145870 8 C s 178 2.912035 7 H s 374 -1.919549 19 H s 43 -1.855254 2 C s 162 -1.627789 6 C pz 130 1.316906 5 C s 200 -1.230657 8 C py 324 1.137072 14 H s 159 0.990973 6 C s 314 0.972477 13 H s Vector 44 Occ=0.000000D+00 E= 1.941538D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.139865 4 C s 354 2.084330 17 H s 314 -1.857448 13 H s 198 -1.272565 8 C s 159 -1.185060 6 C s 199 -1.011925 8 C px 103 0.798232 4 C py 324 -0.779831 14 H s 43 0.721805 2 C s 131 0.722039 5 C px Vector 45 Occ=0.000000D+00 E= 3.243340D-02 MO Center= -4.8D-01, 5.7D-02, -6.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.380322 6 C s 101 -7.032227 4 C s 130 5.700614 5 C s 198 -5.560619 8 C s 324 3.869546 14 H s 344 -3.124855 16 H s 103 2.931887 4 C py 314 -2.882223 13 H s 374 2.352638 19 H s 131 -2.304338 5 C px Vector 46 Occ=0.000000D+00 E= 3.329240D-02 MO Center= 1.1D+00, 2.6D-01, -2.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.160497 4 C s 159 -4.577576 6 C s 178 4.021682 7 H s 160 3.432246 6 C px 344 2.902414 16 H s 314 -2.770151 13 H s 364 -2.209883 18 H s 43 -2.068685 2 C s 133 2.029638 5 C pz 161 -1.585431 6 C py Vector 47 Occ=0.000000D+00 E= 3.622377D-02 MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.792911 4 C s 198 -5.498959 8 C s 43 -3.808226 2 C s 314 3.453989 13 H s 334 3.230773 15 H s 324 -2.778221 14 H s 130 2.591354 5 C s 103 -2.564699 4 C py 344 -2.577077 16 H s 354 2.342330 17 H s Vector 48 Occ=0.000000D+00 E= 4.705001D-02 MO Center= -9.2D-02, -3.1D-02, 1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.531315 2 C s 198 6.078601 8 C s 130 -5.453224 5 C s 101 -4.925041 4 C s 334 4.795370 15 H s 324 4.584054 14 H s 103 3.243930 4 C py 344 -3.062368 16 H s 304 -3.047009 12 H s 161 2.823113 6 C py Vector 49 Occ=0.000000D+00 E= 4.951882D-02 MO Center= -6.8D-01, 5.5D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.024729 4 C s 178 -4.175094 7 H s 131 3.261904 5 C px 344 -3.151440 16 H s 162 3.130306 6 C pz 132 -3.017902 5 C py 334 2.784178 15 H s 102 1.962971 4 C px 133 -1.645181 5 C pz 200 -1.601353 8 C py Vector 50 Occ=0.000000D+00 E= 5.502720D-02 MO Center= -2.3D-01, 5.3D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.411285 2 C s 198 -3.837361 8 C s 285 3.404496 11 N s 334 3.066265 15 H s 160 -2.925684 6 C px 178 -2.669024 7 H s 200 -2.432854 8 C py 131 2.350479 5 C px 161 -2.202759 6 C py 132 -2.167456 5 C py Vector 51 Occ=0.000000D+00 E= 6.717083D-02 MO Center= 1.1D-01, 3.2D-01, 2.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.320944 8 C s 43 -5.722470 2 C s 178 -4.456190 7 H s 159 -3.838478 6 C s 101 3.731322 4 C s 314 -3.442090 13 H s 161 3.410531 6 C py 130 -3.390742 5 C s 334 3.119014 15 H s 364 3.134084 18 H s Vector 52 Occ=0.000000D+00 E= 7.897956D-02 MO Center= 6.7D-01, -1.8D-01, -3.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.530660 11 N s 101 -5.310591 4 C s 131 -3.926877 5 C px 160 -3.485101 6 C px 178 3.106462 7 H s 198 -2.839958 8 C s 324 -2.853164 14 H s 374 2.145557 19 H s 200 -2.023070 8 C py 130 -1.955026 5 C s Vector 53 Occ=0.000000D+00 E= 8.280148D-02 MO Center= -1.1D+00, 2.9D-01, 4.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.142972 4 C s 43 -11.060986 2 C s 130 4.132842 5 C s 46 3.522816 2 C pz 104 3.306246 4 C pz 162 3.311938 6 C pz 200 -3.196578 8 C py 160 -3.144201 6 C px 45 3.112829 2 C py 285 2.653953 11 N s Vector 54 Occ=0.000000D+00 E= 9.063640D-02 MO Center= 5.9D-02, -1.4D-01, -5.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.616618 4 C s 159 -8.379925 6 C s 43 -7.744844 2 C s 160 -7.454350 6 C px 285 6.279804 11 N s 324 3.894987 14 H s 178 3.768384 7 H s 130 -2.995425 5 C s 314 -2.792723 13 H s 46 2.764019 2 C pz Vector 55 Occ=0.000000D+00 E= 9.482814D-02 MO Center= 1.4D-01, -2.5D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.913037 8 C s 43 9.283669 2 C s 130 -8.092588 5 C s 161 7.888386 6 C py 101 -6.998635 4 C s 104 -5.392852 4 C pz 200 3.710119 8 C py 159 -3.257587 6 C s 199 3.079714 8 C px 324 -2.853284 14 H s Vector 56 Occ=0.000000D+00 E= 9.935490D-02 MO Center= -5.0D-02, 2.7D-01, 2.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.371913 4 C s 159 -6.350446 6 C s 43 4.285114 2 C s 161 -3.748036 6 C py 130 -3.696518 5 C s 102 3.114796 4 C px 131 3.085940 5 C px 200 2.732880 8 C py 72 -2.708369 3 O s 160 1.786592 6 C px Vector 57 Occ=0.000000D+00 E= 1.041939D-01 MO Center= -5.3D-01, 1.6D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.272533 4 C s 159 -9.259562 6 C s 131 8.061321 5 C px 162 5.448592 6 C pz 102 4.529343 4 C px 201 -3.615705 8 C pz 43 -3.568621 2 C s 161 -3.531412 6 C py 46 3.127112 2 C pz 178 -2.564528 7 H s Vector 58 Occ=0.000000D+00 E= 1.096844D-01 MO Center= 5.8D-01, 2.0D-01, -9.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.490439 6 C s 130 15.632839 5 C s 198 -14.511941 8 C s 101 -11.978157 4 C s 160 7.932041 6 C px 285 -7.263581 11 N s 162 -5.549506 6 C pz 199 -5.086896 8 C px 102 -4.786310 4 C px 200 -4.292706 8 C py Vector 59 Occ=0.000000D+00 E= 1.184961D-01 MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.022286 8 C s 43 10.643846 2 C s 161 4.515694 6 C py 314 -4.225785 13 H s 132 3.919937 5 C py 101 -3.895766 4 C s 133 -3.655187 5 C pz 334 -3.667483 15 H s 344 -3.634033 16 H s 200 3.239623 8 C py Vector 60 Occ=0.000000D+00 E= 1.234101D-01 MO Center= 8.7D-01, 3.2D-01, 5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.440180 4 C s 159 -16.224704 6 C s 131 8.689500 5 C px 178 7.589371 7 H s 130 -7.157483 5 C s 43 -5.200262 2 C s 162 -3.503511 6 C pz 102 3.451066 4 C px 304 2.561430 12 H s 133 2.439987 5 C pz Vector 61 Occ=0.000000D+00 E= 1.305727D-01 MO Center= 5.4D-01, 4.3D-02, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.206936 2 C s 198 -17.151923 8 C s 104 -8.587012 4 C pz 161 -8.057555 6 C py 131 7.200650 5 C px 159 7.235766 6 C s 101 -5.615126 4 C s 178 -5.636877 7 H s 130 5.006868 5 C s 133 5.003891 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355981D-01 MO Center= -6.4D-01, 9.1D-01, 3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.269171 8 C s 130 -8.193957 5 C s 178 6.673136 7 H s 132 5.618853 5 C py 159 -5.627012 6 C s 101 -5.411712 4 C s 161 5.363136 6 C py 334 -4.825282 15 H s 43 4.296033 2 C s 102 4.268482 4 C px Vector 63 Occ=0.000000D+00 E= 1.398756D-01 MO Center= 6.3D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.347999 8 C s 159 24.866745 6 C s 130 18.997608 5 C s 101 -17.600320 4 C s 161 -10.827917 6 C py 162 -9.419221 6 C pz 131 -8.330845 5 C px 285 -7.224466 11 N s 133 6.874462 5 C pz 199 -6.831736 8 C px Vector 64 Occ=0.000000D+00 E= 1.439214D-01 MO Center= 3.1D-02, 1.7D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.587983 8 C s 101 21.028881 4 C s 159 -18.263851 6 C s 43 -16.404863 2 C s 130 -11.479768 5 C s 161 8.036588 6 C py 46 6.637737 2 C pz 200 6.615379 8 C py 104 5.474003 4 C pz 344 5.368815 16 H s Vector 65 Occ=0.000000D+00 E= 1.475252D-01 MO Center= -4.5D-01, 5.8D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.439768 14 H s 103 8.044351 4 C py 101 -7.881322 4 C s 130 -5.651461 5 C s 314 -4.569746 13 H s 43 4.324330 2 C s 199 4.195885 8 C px 344 3.768730 16 H s 162 -3.307144 6 C pz 334 -3.070979 15 H s Vector 66 Occ=0.000000D+00 E= 1.512991D-01 MO Center= 1.1D+00, 9.0D-01, -1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.456760 4 C s 43 -7.963911 2 C s 178 -7.918210 7 H s 162 7.695140 6 C pz 132 -6.583580 5 C py 103 6.267518 4 C py 160 6.088495 6 C px 285 -5.547715 11 N s 133 -5.117097 5 C pz 324 4.894084 14 H s Vector 67 Occ=0.000000D+00 E= 1.616441D-01 MO Center= 4.4D-02, 1.8D-01, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.439120 4 C s 198 8.065628 8 C s 344 7.664413 16 H s 324 -7.042972 14 H s 132 6.907429 5 C py 159 -5.698877 6 C s 133 5.354633 5 C pz 160 5.273655 6 C px 334 -5.080603 15 H s 103 -3.956620 4 C py Vector 68 Occ=0.000000D+00 E= 1.652808D-01 MO Center= -1.3D-01, 4.1D-01, -2.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.706880 2 C s 198 -16.009276 8 C s 102 12.229848 4 C px 161 -9.142571 6 C py 160 8.419955 6 C px 159 -7.692640 6 C s 131 7.104876 5 C px 46 -6.980531 2 C pz 133 5.846991 5 C pz 104 -5.367886 4 C pz Vector 69 Occ=0.000000D+00 E= 1.682532D-01 MO Center= 1.3D+00, -4.5D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.213808 4 C s 159 -19.322347 6 C s 43 -14.800047 2 C s 131 8.006781 5 C px 102 6.218750 4 C px 161 -6.138278 6 C py 198 -5.627115 8 C s 104 4.621985 4 C pz 133 4.498968 5 C pz 132 -3.687322 5 C py Vector 70 Occ=0.000000D+00 E= 1.738982D-01 MO Center= 1.5D-01, 8.5D-01, 8.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.438775 2 C s 130 -23.964075 5 C s 159 -20.372843 6 C s 198 14.827759 8 C s 131 8.793343 5 C px 102 8.439529 4 C px 334 6.804659 15 H s 132 -6.144179 5 C py 46 -5.463240 2 C pz 324 5.442631 14 H s Vector 71 Occ=0.000000D+00 E= 1.811070D-01 MO Center= 9.6D-01, 1.6D-01, -7.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.842083 4 C s 43 -19.054138 2 C s 159 -13.511616 6 C s 132 -9.606613 5 C py 104 8.141708 4 C pz 103 7.164068 4 C py 162 5.829794 6 C pz 131 5.723281 5 C px 334 5.111807 15 H s 46 4.470309 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985281D-01 MO Center= 1.8D+00, 6.6D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.428266 4 C s 159 -25.138050 6 C s 131 14.140416 5 C px 130 -11.208494 5 C s 102 9.694975 4 C px 198 6.256810 8 C s 178 5.926349 7 H s 133 3.835847 5 C pz 334 -3.593062 15 H s 132 -3.352255 5 C py Vector 73 Occ=0.000000D+00 E= 2.029190D-01 MO Center= 1.1D+00, 4.4D-01, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.545090 4 C s 159 -33.031345 6 C s 198 19.845269 8 C s 130 -18.128904 5 C s 131 15.363378 5 C px 162 12.250066 6 C pz 43 -9.428549 2 C s 102 8.931614 4 C px 285 6.984368 11 N s 178 -6.593622 7 H s Vector 74 Occ=0.000000D+00 E= 2.131181D-01 MO Center= 1.1D+00, 9.3D-03, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.710299 4 C s 43 -28.014897 2 C s 198 -26.919815 8 C s 130 12.479111 5 C s 161 -10.286249 6 C py 132 -10.214061 5 C py 162 9.117406 6 C pz 285 8.931346 11 N s 104 8.496358 4 C pz 131 8.059483 5 C px Vector 75 Occ=0.000000D+00 E= 2.186512D-01 MO Center= 9.9D-01, -2.2D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 20.266465 8 C s 101 13.642367 4 C s 285 -9.182738 11 N s 160 7.657398 6 C px 162 7.253436 6 C pz 178 -7.234821 7 H s 43 -6.462840 2 C s 155 6.205958 6 C s 200 5.233785 8 C py 159 -4.731144 6 C s Vector 76 Occ=0.000000D+00 E= 2.265348D-01 MO Center= 3.6D-01, 8.4D-02, 3.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.135230 2 C s 198 -6.899850 8 C s 161 -6.583382 6 C py 159 -5.533187 6 C s 101 4.800790 4 C s 162 -4.555485 6 C pz 14 -4.103336 1 O s 199 -4.021910 8 C px 304 -3.999750 12 H s 102 3.927416 4 C px Vector 77 Occ=0.000000D+00 E= 2.335878D-01 MO Center= -3.0D-01, -6.6D-01, 4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.529366 8 C s 130 -10.731686 5 C s 159 -9.077222 6 C s 161 7.487117 6 C py 43 5.386194 2 C s 133 -4.661590 5 C pz 194 -3.682253 8 C s 160 3.424809 6 C px 200 3.174455 8 C py 126 2.602353 5 C s Vector 78 Occ=0.000000D+00 E= 2.420981D-01 MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.657707 4 C s 43 13.897071 2 C s 198 10.546218 8 C s 104 -8.293555 4 C pz 130 -8.311588 5 C s 132 7.074995 5 C py 133 6.098552 5 C pz 334 -4.601734 15 H s 343 3.832345 16 H s 344 3.757729 16 H s Vector 79 Occ=0.000000D+00 E= 2.453374D-01 MO Center= -3.6D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.039089 2 C s 101 -11.207745 4 C s 159 5.411630 6 C s 39 5.229861 2 C s 285 5.010190 11 N s 198 -4.921868 8 C s 14 -4.606544 1 O s 194 -4.584979 8 C s 46 -3.055968 2 C pz 227 2.914282 9 O s Vector 80 Occ=0.000000D+00 E= 2.548380D-01 MO Center= -4.5D-01, 3.1D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -13.820149 8 C s 43 13.391448 2 C s 161 -8.527900 6 C py 101 -5.508153 4 C s 285 5.235859 11 N s 103 -4.507748 4 C py 133 4.469016 5 C pz 104 -4.280040 4 C pz 131 4.266538 5 C px 46 -3.805039 2 C pz Vector 81 Occ=0.000000D+00 E= 2.625756D-01 MO Center= 7.4D-02, 1.0D+00, -3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.115124 2 C s 101 -14.782479 4 C s 130 -10.226401 5 C s 131 9.735764 5 C px 104 -9.421832 4 C pz 46 -7.672635 2 C pz 344 -6.631749 16 H s 102 6.133699 4 C px 14 -5.925125 1 O s 44 5.876973 2 C px Vector 82 Occ=0.000000D+00 E= 2.656499D-01 MO Center= 2.7D-01, 4.2D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.177971 6 C s 130 14.422139 5 C s 101 -12.065973 4 C s 198 -10.576223 8 C s 285 -9.297541 11 N s 103 7.752085 4 C py 126 -5.437385 5 C s 132 -5.337161 5 C py 102 -4.838061 4 C px 178 -4.852027 7 H s Vector 83 Occ=0.000000D+00 E= 2.728458D-01 MO Center= 9.4D-01, -7.7D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.473029 6 C s 285 -9.953733 11 N s 101 -9.289050 4 C s 178 -6.165792 7 H s 160 5.817683 6 C px 131 -5.677329 5 C px 130 5.614121 5 C s 198 4.623976 8 C s 133 -4.256634 5 C pz 132 -3.887053 5 C py Vector 84 Occ=0.000000D+00 E= 2.827667D-01 MO Center= 2.6D-01, -6.5D-01, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.143363 4 C s 159 -25.792832 6 C s 43 -19.442471 2 C s 198 16.067262 8 C s 130 -11.357593 5 C s 162 8.974037 6 C pz 104 8.779928 4 C pz 161 8.602614 6 C py 285 6.991163 11 N s 131 6.531068 5 C px Vector 85 Occ=0.000000D+00 E= 2.909626D-01 MO Center= 3.3D-01, -2.5D-01, -5.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.164643 8 C s 159 -24.285867 6 C s 101 19.281668 4 C s 130 -19.350148 5 C s 285 13.973722 11 N s 162 12.281176 6 C pz 160 -10.035154 6 C px 43 -8.411289 2 C s 161 8.089938 6 C py 178 -7.648441 7 H s Vector 86 Occ=0.000000D+00 E= 2.948831D-01 MO Center= -3.3D-01, 6.9D-02, 5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.121206 4 C s 159 -34.219358 6 C s 198 22.144515 8 C s 130 -18.072695 5 C s 43 -12.242831 2 C s 131 6.851936 5 C px 285 6.669513 11 N s 200 6.206550 8 C py 102 5.678685 4 C px 104 4.583322 4 C pz Vector 87 Occ=0.000000D+00 E= 3.013686D-01 MO Center= -2.2D-01, -4.4D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.376529 4 C s 43 -13.096948 2 C s 160 -8.079868 6 C px 285 7.514788 11 N s 103 7.444323 4 C py 159 -6.187222 6 C s 324 6.014329 14 H s 132 -5.834685 5 C py 198 -5.709861 8 C s 162 5.435107 6 C pz Vector 88 Occ=0.000000D+00 E= 3.076057D-01 MO Center= 4.4D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.127682 11 N s 198 -4.822791 8 C s 131 -4.318380 5 C px 200 -4.280859 8 C py 353 -3.808869 17 H s 101 -3.593168 4 C s 103 -3.322543 4 C py 363 -3.282106 18 H s 43 3.182531 2 C s 159 3.070022 6 C s Vector 89 Occ=0.000000D+00 E= 3.111905D-01 MO Center= -2.6D-01, -6.3D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.167522 4 C s 159 -11.960986 6 C s 198 10.785540 8 C s 160 6.538027 6 C px 43 -6.260146 2 C s 285 -6.018811 11 N s 161 5.964011 6 C py 103 -5.862590 4 C py 130 -5.124847 5 C s 303 4.981062 12 H s Vector 90 Occ=0.000000D+00 E= 3.159159D-01 MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.254353 4 C s 159 -8.572720 6 C s 43 -8.313527 2 C s 160 7.270517 6 C px 198 4.747151 8 C s 130 -4.375756 5 C s 14 3.758915 1 O s 324 -3.612890 14 H s 304 3.551145 12 H s 39 -3.523113 2 C s Vector 91 Occ=0.000000D+00 E= 3.229941D-01 MO Center= -2.1D-01, -4.7D-01, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.057151 4 C s 162 8.686081 6 C pz 198 -7.463164 8 C s 159 -6.944169 6 C s 43 -6.537726 2 C s 324 -4.569670 14 H s 161 -4.459507 6 C py 178 -4.307190 7 H s 256 4.122943 10 O s 103 -3.752779 4 C py Vector 92 Occ=0.000000D+00 E= 3.283999D-01 MO Center= -3.5D-01, 2.6D-01, 4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.499691 4 C s 43 -23.328701 2 C s 159 -14.596633 6 C s 162 9.669544 6 C pz 160 -8.631848 6 C px 198 7.923088 8 C s 303 7.186620 12 H s 131 5.848121 5 C px 104 4.975079 4 C pz 14 -4.638915 1 O s Vector 93 Occ=0.000000D+00 E= 3.319197D-01 MO Center= -1.2D-01, 1.1D+00, 4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.850110 4 C s 43 -12.014451 2 C s 159 -6.054899 6 C s 162 -5.740537 6 C pz 178 5.385188 7 H s 130 5.155645 5 C s 256 -4.860697 10 O s 103 -4.716012 4 C py 39 -4.415453 2 C s 45 3.927145 2 C py Vector 94 Occ=0.000000D+00 E= 3.410338D-01 MO Center= -8.0D-01, -5.9D-01, 5.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.327143 8 C s 103 8.505922 4 C py 161 8.499634 6 C py 43 -8.450687 2 C s 102 -6.724672 4 C px 314 -6.723781 13 H s 101 -4.513722 4 C s 160 -4.338934 6 C px 201 4.289275 8 C pz 131 -4.203242 5 C px Vector 95 Occ=0.000000D+00 E= 3.422979D-01 MO Center= -7.5D-01, -1.7D-01, 4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.675833 4 C s 159 -18.333075 6 C s 198 17.145773 8 C s 130 -9.334226 5 C s 160 7.787798 6 C px 285 -7.005631 11 N s 161 5.229761 6 C py 102 4.503124 4 C px 256 -3.909954 10 O s 162 3.641549 6 C pz Vector 96 Occ=0.000000D+00 E= 3.566413D-01 MO Center= -8.0D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.214935 11 N s 43 7.678140 2 C s 178 6.100736 7 H s 162 -5.760600 6 C pz 46 -5.452311 2 C pz 101 5.409707 4 C s 131 5.172205 5 C px 102 5.145406 4 C px 160 -5.083515 6 C px 227 -4.412506 9 O s Vector 97 Occ=0.000000D+00 E= 3.656044D-01 MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.349434 2 C s 285 12.750738 11 N s 101 -12.183058 4 C s 160 -5.434183 6 C px 130 -5.295354 5 C s 104 -4.934372 4 C pz 103 4.255904 4 C py 303 3.622817 12 H s 353 -3.418829 17 H s 178 -3.329868 7 H s Vector 98 Occ=0.000000D+00 E= 3.773184D-01 MO Center= -7.3D-02, 8.4D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.647313 5 C s 198 -26.423726 8 C s 159 23.311523 6 C s 43 -18.623049 2 C s 101 17.007087 4 C s 161 -9.287542 6 C py 285 -8.482042 11 N s 178 -6.704313 7 H s 46 6.462688 2 C pz 177 -6.369013 7 H s Vector 99 Occ=0.000000D+00 E= 3.842321D-01 MO Center= -3.7D-01, 1.1D+00, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.264040 2 C s 130 -14.258484 5 C s 159 -13.268133 6 C s 72 -7.054971 3 O s 198 6.894356 8 C s 102 6.024669 4 C px 131 5.476039 5 C px 46 -4.941211 2 C pz 324 4.508394 14 H s 285 -4.383650 11 N s Vector 100 Occ=0.000000D+00 E= 3.937955D-01 MO Center= 6.4D-01, -6.1D-01, -8.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.861402 4 C s 159 -25.254940 6 C s 256 14.661663 10 O s 198 -13.743004 8 C s 131 12.506546 5 C px 102 10.392856 4 C px 285 10.266067 11 N s 162 9.108675 6 C pz 132 -8.135661 5 C py 130 -7.436035 5 C s Vector 101 Occ=0.000000D+00 E= 4.035182D-01 MO Center= -5.1D-01, -6.5D-01, -4.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.520008 4 C s 159 -17.116117 6 C s 285 10.595111 11 N s 130 -10.194331 5 C s 162 8.904240 6 C pz 256 8.251382 10 O s 43 -7.916189 2 C s 132 -6.953977 5 C py 131 6.399233 5 C px 103 5.785727 4 C py Vector 102 Occ=0.000000D+00 E= 4.143741D-01 MO Center= 8.4D-04, -3.1D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.098736 4 C s 159 -22.006518 6 C s 198 -15.640585 8 C s 285 14.878718 11 N s 131 11.769467 5 C px 102 10.346099 4 C px 14 -9.070102 1 O s 161 -8.861803 6 C py 43 8.812695 2 C s 130 -7.308646 5 C s Vector 103 Occ=0.000000D+00 E= 4.210724D-01 MO Center= -4.5D-01, -1.8D-01, 3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.100487 2 C s 101 -22.592017 4 C s 14 -14.764648 1 O s 303 8.737139 12 H s 159 7.860354 6 C s 39 7.610706 2 C s 227 -5.064411 9 O s 285 -4.488480 11 N s 45 -4.451600 2 C py 46 -3.923847 2 C pz Vector 104 Occ=0.000000D+00 E= 4.352336D-01 MO Center= -2.2D-01, 2.8D-01, 8.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.650428 4 C s 159 -11.911666 6 C s 14 -5.749793 1 O s 102 5.097483 4 C px 130 -4.919970 5 C s 131 4.679379 5 C px 285 4.686203 11 N s 126 -4.615740 5 C s 132 -4.562174 5 C py 256 -2.974617 10 O s Vector 105 Occ=0.000000D+00 E= 4.503616D-01 MO Center= 1.7D-01, -4.9D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.268285 4 C s 285 8.443520 11 N s 256 -5.776065 10 O s 162 5.160416 6 C pz 39 4.877191 2 C s 43 -4.890893 2 C s 160 -4.818240 6 C px 303 -4.596006 12 H s 159 -4.456205 6 C s 198 4.184374 8 C s Vector 106 Occ=0.000000D+00 E= 4.652067D-01 MO Center= -5.1D-01, 2.5D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.824412 2 C s 198 -8.581949 8 C s 14 -8.091548 1 O s 285 -6.746290 11 N s 39 6.139169 2 C s 103 5.769573 4 C py 101 -5.609843 4 C s 227 5.539955 9 O s 132 -5.311232 5 C py 160 4.751051 6 C px Vector 107 Occ=0.000000D+00 E= 4.698684D-01 MO Center= -1.8D-01, 3.3D-01, -3.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.352524 8 C s 159 -23.163044 6 C s 130 -20.592433 5 C s 101 12.960165 4 C s 97 10.394039 4 C s 200 8.130962 8 C py 161 7.313702 6 C py 227 -6.483862 9 O s 43 5.880883 2 C s 131 5.710936 5 C px Vector 108 Occ=0.000000D+00 E= 4.765217D-01 MO Center= 9.5D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.375531 8 C s 256 -6.009626 10 O s 194 5.520216 8 C s 155 4.745844 6 C s 126 4.702007 5 C s 200 3.906586 8 C py 161 3.857084 6 C py 285 -3.756472 11 N s 227 -3.711634 9 O s 353 3.519631 17 H s Vector 109 Occ=0.000000D+00 E= 4.959471D-01 MO Center= -8.0D-01, 9.0D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.536069 3 O s 39 -5.411329 2 C s 43 -5.045851 2 C s 101 -4.712689 4 C s 155 4.549932 6 C s 133 -4.517537 5 C pz 103 4.375362 4 C py 41 -3.434091 2 C py 194 -3.423977 8 C s 344 -3.403234 16 H s Vector 110 Occ=0.000000D+00 E= 5.043654D-01 MO Center= -2.1D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.977507 2 C s 155 9.159188 6 C s 194 -7.202313 8 C s 133 -5.709728 5 C pz 39 5.498059 2 C s 14 -5.058732 1 O s 344 -4.295768 16 H s 72 -4.108792 3 O s 131 3.701025 5 C px 162 3.448463 6 C pz center of mass -------------- x = -0.04408234 y = -0.02514214 z = 0.03939664 moments of inertia (a.u.) ------------------ 1478.265657511482 512.285575107416 420.196904788043 512.285575107416 1521.291913015242 -315.441048492746 420.196904788043 -315.441048492746 2184.503597013004 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.097655 -0.228251 -0.228251 2.554157 1 0 1 0 0.120374 -0.487995 -0.487995 1.096363 1 0 0 1 -1.020476 -0.188641 -0.188641 -0.643194 2 2 0 0 -40.036409 -326.322245 -326.322245 612.608080 2 1 1 0 3.645140 131.588174 131.588174 -259.531209 2 1 0 1 5.522078 108.788158 108.788158 -212.054238 2 0 2 0 -54.008328 -305.759776 -305.759776 557.511225 2 0 1 1 -6.573897 -78.389102 -78.389102 150.204307 2 0 0 2 -46.784582 -134.767661 -134.767661 222.750741 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.262235 0.246448 2.750335 -0.000102 0.000229 -0.000112 2 C -2.866371 2.354167 1.414960 0.000050 -0.000633 0.000087 3 O -3.084070 4.401918 2.356372 0.000021 0.000312 0.000145 4 C -2.037663 1.999087 -1.313700 -0.000033 0.000014 -0.000176 5 C 0.850711 1.900856 -1.501068 0.000032 -0.000176 -0.000001 6 C 2.134362 -0.191722 0.050499 0.000098 0.000066 -0.000088 7 H 1.657413 0.054739 2.042384 -0.000011 0.000056 0.000066 8 C 1.078270 -2.763732 -0.748949 -0.000341 -0.000120 -0.000036 9 O -0.999805 -3.483501 -0.146365 0.000396 0.000029 -0.000089 10 O 2.577219 -4.115937 -2.215085 -0.000265 0.000097 0.000084 11 N 4.861106 -0.148299 -0.409247 -0.000083 -0.000110 0.000104 12 H -2.814307 -1.247533 1.765951 0.000031 0.000059 -0.000003 13 H -2.702396 3.639585 -2.355128 -0.000033 0.000116 0.000155 14 H -2.880654 0.308806 -2.126484 0.000123 -0.000023 -0.000076 15 H 1.609347 3.701960 -0.841655 -0.000131 0.000080 -0.000019 16 H 1.399910 1.677344 -3.478086 0.000028 -0.000100 0.000043 17 H 4.157976 -3.163617 -2.340998 0.000160 0.000017 0.000004 18 H 5.852300 -0.601605 1.161784 0.000048 0.000120 -0.000011 19 H 5.442091 1.581411 -0.978742 0.000011 -0.000034 -0.000078 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.38 | ---------------------------------------- | WALL | 0.01 | 11.40 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 15 -551.61762324 -3.4D-06 0.00039 0.00008 0.00276 0.01226 901.4 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33688 -0.00029 2 Stretch 1 12 0.97599 -0.00004 3 Stretch 2 3 1.19820 0.00034 4 Stretch 2 4 1.52072 0.00010 5 Stretch 4 5 1.53256 -0.00006 6 Stretch 4 13 1.08677 0.00003 7 Stretch 4 14 1.08814 -0.00000 8 Stretch 5 6 1.53680 -0.00010 9 Stretch 5 15 1.09148 0.00002 10 Stretch 5 16 1.09223 -0.00002 11 Stretch 6 7 1.09167 0.00007 12 Stretch 6 8 1.53093 0.00001 13 Stretch 6 11 1.46348 -0.00003 14 Stretch 8 9 1.20666 -0.00039 15 Stretch 8 10 1.32028 -0.00018 16 Stretch 10 17 0.97884 0.00014 17 Stretch 11 18 1.01184 -0.00001 18 Stretch 11 19 1.01151 -0.00001 19 Bend 1 2 3 121.31109 -0.00002 20 Bend 1 2 4 116.35898 0.00005 21 Bend 2 1 12 110.83216 -0.00005 22 Bend 2 4 5 110.68456 0.00002 23 Bend 2 4 13 106.82549 -0.00004 24 Bend 2 4 14 111.01787 0.00003 25 Bend 3 2 4 122.29285 -0.00003 26 Bend 4 5 6 115.51212 0.00008 27 Bend 4 5 15 108.45266 -0.00007 28 Bend 4 5 16 109.33032 -0.00000 29 Bend 5 4 13 108.48750 0.00001 30 Bend 5 4 14 110.81857 -0.00004 31 Bend 5 6 7 109.12188 -0.00002 32 Bend 5 6 8 109.36628 -0.00001 33 Bend 5 6 11 109.61350 0.00000 34 Bend 6 5 15 107.20689 0.00000 35 Bend 6 5 16 108.42738 -0.00004 36 Bend 6 8 9 122.70270 0.00005 37 Bend 6 8 10 115.14440 -0.00001 38 Bend 6 11 18 111.76465 0.00004 39 Bend 6 11 19 111.31000 0.00001 40 Bend 7 6 8 106.77584 0.00002 41 Bend 7 6 11 112.74221 0.00000 42 Bend 8 6 11 109.14393 -0.00000 43 Bend 8 10 17 105.92595 0.00005 44 Bend 9 8 10 122.12270 -0.00004 45 Bend 13 4 14 108.87397 0.00003 46 Bend 15 5 16 107.63298 0.00002 47 Bend 18 11 19 107.56341 -0.00003 48 Torsion 1 2 4 5 -90.36543 -0.00003 49 Torsion 1 2 4 13 151.71180 -0.00002 50 Torsion 1 2 4 14 33.14179 -0.00005 51 Torsion 2 4 5 6 58.35885 -0.00002 52 Torsion 2 4 5 15 -61.95872 -0.00002 53 Torsion 2 4 5 16 -179.05358 -0.00001 54 Torsion 3 2 1 12 -173.27559 0.00000 55 Torsion 3 2 4 5 87.44556 -0.00001 56 Torsion 3 2 4 13 -30.47721 -0.00001 57 Torsion 3 2 4 14 -149.04722 -0.00003 58 Torsion 4 2 1 12 4.55855 0.00002 59 Torsion 4 5 6 7 -59.07720 0.00000 60 Torsion 4 5 6 8 57.38909 0.00002 61 Torsion 4 5 6 11 177.01117 0.00001 62 Torsion 5 6 8 9 -74.41048 -0.00001 63 Torsion 5 6 8 10 103.62796 -0.00000 64 Torsion 5 6 11 18 144.75339 -0.00003 65 Torsion 5 6 11 19 24.45435 -0.00003 66 Torsion 6 5 4 13 175.26153 -0.00005 67 Torsion 6 5 4 14 -65.26318 -0.00004 68 Torsion 6 8 10 17 4.79285 0.00002 69 Torsion 7 6 5 15 61.91641 -0.00003 70 Torsion 7 6 5 16 177.85659 -0.00002 71 Torsion 7 6 8 9 43.53431 -0.00002 72 Torsion 7 6 8 10 -138.42725 -0.00002 73 Torsion 7 6 11 18 22.98782 -0.00001 74 Torsion 7 6 11 19 -97.31121 -0.00002 75 Torsion 8 6 5 15 178.38270 -0.00002 76 Torsion 8 6 5 16 -65.67711 -0.00001 77 Torsion 8 6 11 18 -95.48830 -0.00004 78 Torsion 8 6 11 19 144.21266 -0.00005 79 Torsion 9 8 6 11 165.67865 -0.00001 80 Torsion 9 8 10 17 -177.15614 0.00003 81 Torsion 10 8 6 11 -16.28291 -0.00000 82 Torsion 11 6 5 15 -61.99522 -0.00003 83 Torsion 11 6 5 16 53.94497 -0.00002 84 Torsion 13 4 5 15 54.94396 -0.00006 85 Torsion 13 4 5 16 -62.15090 -0.00005 86 Torsion 14 4 5 15 174.41925 -0.00004 87 Torsion 14 4 5 16 57.32438 -0.00003 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19038E-06 Largest S eigenvalue : 6.19038E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.19D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 891.0 Time prior to 1st pass: 891.0 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176085058 -1.12D+03 4.61D-05 1.19D-04 896.9 d= 0,ls=0.0,diis 2 -551.6176253411 -1.68D-05 1.11D-05 8.89D-06 902.8 d= 0,ls=0.0,diis 3 -551.6176253318 9.25D-09 5.73D-06 1.51D-05 908.7 Total DFT energy = -551.617625331834 One electron energy = -1889.598146586536 Coulomb energy = 836.412554341709 Exchange-Corr. energy = -71.665673596691 Nuclear repulsion energy = 573.233640509685 Numeric. integr. density = 78.000036871816 Total iterative time = 17.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056990D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.263960D+00 MO Center= 8.1D-01, -1.9D+00, -7.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.396780 10 O s 219 0.251517 9 O s 252 0.244912 10 O s 190 0.228839 8 C s Vector 12 Occ=2.000000D+00 E=-1.226621D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390047 1 O s 64 0.263746 3 O s 10 0.234424 1 O s 35 0.233490 2 C s 68 0.154922 3 O s Vector 13 Occ=2.000000D+00 E=-1.174952D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403480 9 O s 248 -0.308267 10 O s 223 0.297907 9 O s 252 -0.201142 10 O s Vector 14 Occ=2.000000D+00 E=-1.138909D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394685 3 O s 6 -0.330635 1 O s 68 0.270796 3 O s 10 -0.214701 1 O s Vector 15 Occ=2.000000D+00 E=-1.053050D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419172 11 N s 281 0.227347 11 N s 151 0.223473 6 C s Vector 16 Occ=2.000000D+00 E=-9.240624D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304970 5 C s 93 0.265753 4 C s 277 -0.174052 11 N s Vector 17 Occ=2.000000D+00 E=-8.334912D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288591 6 C s 93 0.263489 4 C s 190 -0.162172 8 C s 277 0.162081 11 N s Vector 18 Occ=2.000000D+00 E=-7.587333D-01 MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298365 5 C s 190 -0.203355 8 C s 93 -0.167486 4 C s 35 -0.163679 2 C s Vector 19 Occ=2.000000D+00 E=-7.215506D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259248 10 O px 190 -0.191631 8 C s 245 0.174443 10 O px 253 0.164898 10 O px 155 0.155674 6 C s Vector 20 Occ=2.000000D+00 E=-6.955658D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284991 1 O py 35 0.250119 2 C s 4 0.191713 1 O py 12 0.175764 1 O py Vector 21 Occ=2.000000D+00 E=-6.435730D-01 MO Center= 6.4D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155144 8 C s Vector 22 Occ=2.000000D+00 E=-6.231317D-01 MO Center= 1.4D+00, 5.2D-02, -4.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.168368 11 N pz 362 0.162449 18 H s Vector 23 Occ=2.000000D+00 E=-6.027649D-01 MO Center= 8.8D-01, -3.7D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181671 11 N px 152 0.167720 6 C px Vector 24 Occ=2.000000D+00 E=-5.915084D-01 MO Center= -3.4D-01, 3.6D-01, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.176546 2 C s Vector 25 Occ=2.000000D+00 E=-5.772957D-01 MO Center= 1.5D-01, -5.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.202228 9 O px 101 0.155773 4 C s 224 0.151044 9 O px Vector 26 Occ=2.000000D+00 E=-5.534308D-01 MO Center= 4.6D-01, -7.2D-01, -1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177012 10 O pz 191 0.172437 8 C px Vector 27 Occ=2.000000D+00 E=-5.422646D-01 MO Center= -7.8D-01, 4.4D-01, 4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.245232 4 C s 9 -0.186010 1 O pz 66 0.159529 3 O py 43 -0.152502 2 C s 159 -0.153107 6 C s Vector 28 Occ=2.000000D+00 E=-5.317442D-01 MO Center= -5.4D-01, 7.1D-01, 4.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.226864 4 C s 159 -0.178586 6 C s 36 -0.161587 2 C px Vector 29 Occ=2.000000D+00 E=-5.221917D-01 MO Center= -2.9D-01, 5.5D-01, 6.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.170920 10 O py Vector 30 Occ=2.000000D+00 E=-4.939349D-01 MO Center= -3.8D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.177120 5 C s 159 0.160600 6 C s Vector 31 Occ=2.000000D+00 E=-4.793234D-01 MO Center= -1.5D-01, -2.6D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.247601 6 C s 130 0.235722 5 C s 198 -0.214000 8 C s 250 0.177835 10 O py Vector 32 Occ=2.000000D+00 E=-4.632347D-01 MO Center= 3.1D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.174938 8 C s Vector 33 Occ=2.000000D+00 E=-4.483295D-01 MO Center= -1.5D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.220655 5 C px 94 0.209496 4 C px 127 -0.181700 5 C px Vector 34 Occ=2.000000D+00 E=-4.302310D-01 MO Center= -7.6D-01, 6.9D-01, 6.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203821 1 O pz 13 0.164398 1 O pz Vector 35 Occ=2.000000D+00 E=-4.176847D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.357044 4 C s 159 -0.335239 6 C s 222 -0.249644 9 O pz 251 0.228946 10 O pz 226 -0.224987 9 O pz 255 0.215029 10 O pz 130 -0.204526 5 C s 218 -0.167078 9 O pz 155 -0.155664 6 C s 247 0.152957 10 O pz Vector 36 Occ=2.000000D+00 E=-4.000387D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.201709 11 N pz 221 0.196065 9 O py 284 0.195979 11 N pz 225 0.189062 9 O py 283 0.160145 11 N py 281 -0.152407 11 N s Vector 37 Occ=2.000000D+00 E=-3.882565D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286346 3 O px 7 0.260915 1 O px 11 0.255703 1 O px 69 -0.251026 3 O px 61 -0.191393 3 O px 3 0.175489 1 O px Vector 38 Occ=2.000000D+00 E=-3.624324D-01 MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222445 9 O py 225 0.220090 9 O py 281 0.183836 11 N s 155 0.170332 6 C s 279 -0.161370 11 N py 280 -0.162001 11 N pz 283 -0.161939 11 N py 284 -0.160099 11 N pz 217 0.151952 9 O py Vector 39 Occ=2.000000D+00 E=-3.476383D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.444792 4 C s 67 -0.342821 3 O pz 71 -0.316092 3 O pz 159 -0.281464 6 C s 63 -0.233034 3 O pz 43 -0.200007 2 C s Vector 40 Occ=0.000000D+00 E=-2.268390D-02 MO Center= 3.3D+00, 4.4D-01, 3.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.861796 2 C s 159 1.758924 6 C s 160 1.388152 6 C px 364 -1.187853 18 H s 130 1.130852 5 C s 374 -1.048691 19 H s 198 0.861357 8 C s 344 -0.776500 16 H s 334 -0.704670 15 H s 101 -0.677527 4 C s Vector 41 Occ=0.000000D+00 E=-3.283280D-03 MO Center= 8.7D-01, 9.6D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.491384 4 C s 344 -2.286327 16 H s 198 2.200271 8 C s 314 -1.668581 13 H s 159 -1.407421 6 C s 364 1.218059 18 H s 178 1.134804 7 H s 133 -0.848132 5 C pz 161 0.832174 6 C py 103 0.598328 4 C py Vector 42 Occ=0.000000D+00 E= 5.837325D-03 MO Center= 1.5D+00, 7.9D-02, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.484157 8 C s 334 2.357287 15 H s 161 1.795330 6 C py 130 -1.757115 5 C s 354 -1.445778 17 H s 131 -1.408378 5 C px 133 -1.408773 5 C pz 159 -1.387565 6 C s 43 -1.370607 2 C s 344 -1.314772 16 H s Vector 43 Occ=0.000000D+00 E= 8.033394D-03 MO Center= 6.7D-01, 1.6D-01, -2.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.086183 8 C s 178 2.926703 7 H s 374 -1.914548 19 H s 43 -1.872521 2 C s 162 -1.633316 6 C pz 130 1.289141 5 C s 200 -1.220255 8 C py 324 1.122765 14 H s 159 0.969715 6 C s 314 0.974426 13 H s Vector 44 Occ=0.000000D+00 E= 1.939339D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.134167 4 C s 354 2.081820 17 H s 314 -1.860254 13 H s 198 -1.251944 8 C s 159 -1.199694 6 C s 199 -1.007344 8 C px 103 0.800451 4 C py 324 -0.777240 14 H s 43 0.740892 2 C s 131 0.731169 5 C px Vector 45 Occ=0.000000D+00 E= 3.240524D-02 MO Center= -4.7D-01, 6.6D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.284029 6 C s 101 -6.852500 4 C s 130 5.646438 5 C s 198 -5.582894 8 C s 324 3.868488 14 H s 344 -3.030755 16 H s 103 2.963705 4 C py 314 -2.971560 13 H s 374 2.340675 19 H s 131 -2.262204 5 C px Vector 46 Occ=0.000000D+00 E= 3.327569D-02 MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.322720 4 C s 159 -4.790498 6 C s 178 4.048237 7 H s 160 3.469523 6 C px 344 2.974382 16 H s 314 -2.693975 13 H s 364 -2.172558 18 H s 133 2.069802 5 C pz 43 -1.989389 2 C s 130 -1.669101 5 C s Vector 47 Occ=0.000000D+00 E= 3.623177D-02 MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.786174 4 C s 198 -5.481215 8 C s 43 -3.824074 2 C s 314 3.430082 13 H s 334 3.256506 15 H s 324 -2.754949 14 H s 130 2.599419 5 C s 344 -2.598394 16 H s 103 -2.537697 4 C py 354 2.351491 17 H s Vector 48 Occ=0.000000D+00 E= 4.710532D-02 MO Center= -1.1D-01, -5.2D-02, 1.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.557179 2 C s 198 6.126567 8 C s 130 -5.460540 5 C s 101 -5.017763 4 C s 334 4.735249 15 H s 324 4.570320 14 H s 103 3.208946 4 C py 304 -3.072508 12 H s 344 -3.049568 16 H s 161 2.844009 6 C py Vector 49 Occ=0.000000D+00 E= 4.949639D-02 MO Center= -6.7D-01, 5.6D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.932963 4 C s 178 -4.191370 7 H s 131 3.241336 5 C px 344 -3.184193 16 H s 162 3.141580 6 C pz 132 -3.040165 5 C py 334 2.838050 15 H s 102 1.954429 4 C px 133 -1.675157 5 C pz 200 -1.580871 8 C py Vector 50 Occ=0.000000D+00 E= 5.500164D-02 MO Center= -2.3D-01, 5.4D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.429240 2 C s 198 -3.768629 8 C s 285 3.388680 11 N s 334 3.100130 15 H s 160 -2.915009 6 C px 178 -2.680832 7 H s 200 -2.416196 8 C py 131 2.332161 5 C px 132 -2.179348 5 C py 161 -2.166820 6 C py Vector 51 Occ=0.000000D+00 E= 6.716630D-02 MO Center= 1.2D-01, 3.3D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.414065 8 C s 43 -5.697984 2 C s 178 -4.454911 7 H s 159 -3.852963 6 C s 101 3.694375 4 C s 314 -3.478550 13 H s 161 3.450148 6 C py 130 -3.410094 5 C s 334 3.149109 15 H s 364 3.135703 18 H s Vector 52 Occ=0.000000D+00 E= 7.895569D-02 MO Center= 6.7D-01, -1.8D-01, -2.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.528812 11 N s 101 -5.327683 4 C s 131 -3.940917 5 C px 160 -3.486984 6 C px 178 3.082433 7 H s 198 -2.860430 8 C s 324 -2.844731 14 H s 374 2.125360 19 H s 200 -2.020187 8 C py 130 -1.942418 5 C s Vector 53 Occ=0.000000D+00 E= 8.278396D-02 MO Center= -1.1D+00, 2.9D-01, 4.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.114869 4 C s 43 -11.057798 2 C s 130 4.122603 5 C s 46 3.524469 2 C pz 104 3.305450 4 C pz 162 3.309774 6 C pz 200 -3.189149 8 C py 160 -3.154182 6 C px 45 3.114046 2 C py 285 2.665546 11 N s Vector 54 Occ=0.000000D+00 E= 9.066324D-02 MO Center= 6.0D-02, -1.4D-01, -4.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.653043 4 C s 159 -8.384851 6 C s 43 -7.784960 2 C s 160 -7.471102 6 C px 285 6.309391 11 N s 324 3.911325 14 H s 178 3.788352 7 H s 130 -2.942156 5 C s 198 -2.814910 8 C s 314 -2.780521 13 H s Vector 55 Occ=0.000000D+00 E= 9.481647D-02 MO Center= 1.3D-01, -2.4D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.948059 8 C s 43 9.226589 2 C s 130 -8.142156 5 C s 161 7.916204 6 C py 101 -6.882832 4 C s 104 -5.388332 4 C pz 200 3.710831 8 C py 159 -3.359274 6 C s 199 3.103941 8 C px 324 -2.840898 14 H s Vector 56 Occ=0.000000D+00 E= 9.938452D-02 MO Center= -4.8D-02, 2.7D-01, 2.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.376802 6 C s 101 6.326725 4 C s 43 4.316083 2 C s 130 -3.718550 5 C s 161 -3.717376 6 C py 102 3.101082 4 C px 131 3.081306 5 C px 200 2.740436 8 C py 72 -2.705932 3 O s 44 1.779463 2 C px Vector 57 Occ=0.000000D+00 E= 1.041876D-01 MO Center= -5.3D-01, 1.6D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.317448 4 C s 159 -9.326811 6 C s 131 8.066173 5 C px 162 5.468612 6 C pz 102 4.541640 4 C px 43 -3.614581 2 C s 201 -3.619474 8 C pz 161 -3.563770 6 C py 46 3.136014 2 C pz 178 -2.564714 7 H s Vector 58 Occ=0.000000D+00 E= 1.096878D-01 MO Center= 5.8D-01, 2.0D-01, -9.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.500752 6 C s 130 15.606408 5 C s 198 -14.520178 8 C s 101 -11.875699 4 C s 160 7.925459 6 C px 285 -7.274913 11 N s 162 -5.531391 6 C pz 199 -5.083617 8 C px 102 -4.768653 4 C px 200 -4.297173 8 C py Vector 59 Occ=0.000000D+00 E= 1.184912D-01 MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.975317 8 C s 43 10.666307 2 C s 161 4.494359 6 C py 314 -4.236779 13 H s 101 -3.927354 4 C s 132 3.919973 5 C py 334 -3.677117 15 H s 133 -3.638783 5 C pz 344 -3.622705 16 H s 200 3.231425 8 C py Vector 60 Occ=0.000000D+00 E= 1.234841D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.437579 4 C s 159 -16.232189 6 C s 131 8.714750 5 C px 178 7.578762 7 H s 130 -7.105513 5 C s 43 -5.155338 2 C s 162 -3.485470 6 C pz 102 3.463302 4 C px 304 2.562156 12 H s 133 2.469114 5 C pz Vector 61 Occ=0.000000D+00 E= 1.305468D-01 MO Center= 5.4D-01, 3.9D-02, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.185745 2 C s 198 -17.213267 8 C s 104 -8.579680 4 C pz 161 -8.078766 6 C py 159 7.321537 6 C s 131 7.162681 5 C px 101 -5.675113 4 C s 178 -5.659797 7 H s 130 5.047229 5 C s 133 5.014466 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355583D-01 MO Center= -6.5D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.203403 8 C s 130 -8.149632 5 C s 178 6.626391 7 H s 132 5.605323 5 C py 159 -5.563075 6 C s 101 -5.473697 4 C s 161 5.344398 6 C py 334 -4.815292 15 H s 43 4.346441 2 C s 102 4.267679 4 C px Vector 63 Occ=0.000000D+00 E= 1.398494D-01 MO Center= 6.6D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.395838 8 C s 159 24.917548 6 C s 130 18.950107 5 C s 101 -17.570121 4 C s 161 -10.831609 6 C py 162 -9.416215 6 C pz 131 -8.309312 5 C px 285 -7.215239 11 N s 133 6.854459 5 C pz 199 -6.821252 8 C px Vector 64 Occ=0.000000D+00 E= 1.439141D-01 MO Center= 2.7D-02, 1.7D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.521540 8 C s 101 20.974041 4 C s 159 -18.253299 6 C s 43 -16.405849 2 C s 130 -11.409100 5 C s 161 8.008149 6 C py 46 6.630151 2 C pz 200 6.598949 8 C py 104 5.480942 4 C pz 344 5.368209 16 H s Vector 65 Occ=0.000000D+00 E= 1.475222D-01 MO Center= -4.5D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.439042 14 H s 103 8.073368 4 C py 101 -7.792201 4 C s 130 -5.643880 5 C s 314 -4.589735 13 H s 43 4.238365 2 C s 199 4.173271 8 C px 344 3.801546 16 H s 162 -3.302696 6 C pz 133 3.043217 5 C pz Vector 66 Occ=0.000000D+00 E= 1.512780D-01 MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.427359 4 C s 43 -8.006874 2 C s 178 -7.933546 7 H s 162 7.667175 6 C pz 132 -6.552739 5 C py 103 6.228120 4 C py 160 6.157895 6 C px 285 -5.602151 11 N s 133 -5.084886 5 C pz 314 -4.845036 13 H s Vector 67 Occ=0.000000D+00 E= 1.616529D-01 MO Center= 3.0D-02, 1.9D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.665632 4 C s 198 8.114822 8 C s 344 7.708492 16 H s 324 -7.081846 14 H s 132 6.936207 5 C py 159 -5.840960 6 C s 133 5.393026 5 C pz 160 5.185958 6 C px 334 -5.092277 15 H s 103 -3.986943 4 C py Vector 68 Occ=0.000000D+00 E= 1.653823D-01 MO Center= -1.5D-01, 4.1D-01, -1.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.811864 2 C s 198 -15.960644 8 C s 102 12.360237 4 C px 161 -9.237957 6 C py 160 8.505257 6 C px 159 -8.064405 6 C s 131 7.253948 5 C px 46 -7.010775 2 C pz 133 5.909809 5 C pz 104 -5.399052 4 C pz Vector 69 Occ=0.000000D+00 E= 1.682249D-01 MO Center= 1.3D+00, -4.6D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.953588 4 C s 159 -18.892105 6 C s 43 -15.361963 2 C s 131 7.772391 5 C px 161 -6.048762 6 C py 102 5.958084 4 C px 198 -5.613176 8 C s 104 4.740309 4 C pz 133 4.420622 5 C pz 287 3.669482 11 N py Vector 70 Occ=0.000000D+00 E= 1.740201D-01 MO Center= 1.7D-01, 8.5D-01, 9.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.934461 2 C s 130 -23.955476 5 C s 159 -20.703838 6 C s 198 14.936711 8 C s 131 8.902371 5 C px 102 8.449079 4 C px 334 6.876802 15 H s 132 -6.262642 5 C py 324 5.484579 14 H s 103 5.377169 4 C py Vector 71 Occ=0.000000D+00 E= 1.812576D-01 MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.529863 4 C s 43 -19.239354 2 C s 159 -13.978044 6 C s 132 -9.640749 5 C py 104 8.149711 4 C pz 103 7.135892 4 C py 131 5.943820 5 C px 162 5.955886 6 C pz 334 5.026446 15 H s 46 4.479245 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985381D-01 MO Center= 1.8D+00, 6.5D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.042176 4 C s 159 -25.107358 6 C s 131 14.021563 5 C px 130 -11.273932 5 C s 102 9.627903 4 C px 198 6.506355 8 C s 178 5.957298 7 H s 133 3.839674 5 C pz 334 -3.662813 15 H s 132 -3.207059 5 C py Vector 73 Occ=0.000000D+00 E= 2.028585D-01 MO Center= 1.2D+00, 4.3D-01, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.885217 4 C s 159 -32.852244 6 C s 198 20.150872 8 C s 130 -18.097770 5 C s 131 15.152537 5 C px 162 12.147479 6 C pz 43 -9.160063 2 C s 102 8.811244 4 C px 285 6.881152 11 N s 178 -6.570748 7 H s Vector 74 Occ=0.000000D+00 E= 2.131088D-01 MO Center= 1.1D+00, 9.7D-04, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.930763 4 C s 43 -28.040810 2 C s 198 -26.924746 8 C s 130 12.318772 5 C s 132 -10.283193 5 C py 161 -10.226616 6 C py 162 9.044853 6 C pz 285 9.043934 11 N s 104 8.463293 4 C pz 131 8.196876 5 C px Vector 75 Occ=0.000000D+00 E= 2.186122D-01 MO Center= 1.0D+00, -2.1D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 20.085400 8 C s 101 13.985575 4 C s 285 -9.110977 11 N s 160 7.581560 6 C px 162 7.388470 6 C pz 178 -7.281429 7 H s 43 -6.942256 2 C s 155 6.238104 6 C s 200 5.168988 8 C py 159 -4.787324 6 C s Vector 76 Occ=0.000000D+00 E= 2.265474D-01 MO Center= 3.5D-01, 8.8D-02, 2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.916880 2 C s 198 -6.563467 8 C s 161 -6.523148 6 C py 159 -5.684020 6 C s 101 5.117949 4 C s 162 -4.440675 6 C pz 14 -4.057202 1 O s 199 -3.987863 8 C px 304 -3.982006 12 H s 102 3.939724 4 C px Vector 77 Occ=0.000000D+00 E= 2.335310D-01 MO Center= -3.0D-01, -6.6D-01, 4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.579077 8 C s 130 -10.762290 5 C s 159 -9.076155 6 C s 161 7.515634 6 C py 43 5.501694 2 C s 133 -4.642840 5 C pz 194 -3.682561 8 C s 160 3.415914 6 C px 200 3.184505 8 C py 126 2.600711 5 C s Vector 78 Occ=0.000000D+00 E= 2.420834D-01 MO Center= -1.5D-01, 5.4D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.738084 4 C s 43 14.004705 2 C s 198 10.464481 8 C s 104 -8.340725 4 C pz 130 -8.298881 5 C s 132 7.096576 5 C py 133 6.106837 5 C pz 334 -4.607081 15 H s 343 3.833053 16 H s 344 3.757968 16 H s Vector 79 Occ=0.000000D+00 E= 2.453308D-01 MO Center= -3.6D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.070649 2 C s 101 -11.200350 4 C s 159 5.433784 6 C s 39 5.223321 2 C s 198 -5.051439 8 C s 285 5.062516 11 N s 14 -4.618371 1 O s 194 -4.563176 8 C s 46 -3.062290 2 C pz 227 2.921181 9 O s Vector 80 Occ=0.000000D+00 E= 2.549109D-01 MO Center= -4.5D-01, 3.0D-01, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -13.767602 8 C s 43 12.838972 2 C s 161 -8.484449 6 C py 285 5.306872 11 N s 101 -5.110757 4 C s 103 -4.554248 4 C py 133 4.491566 5 C pz 131 4.219664 5 C px 104 -4.095110 4 C pz 46 -3.703612 2 C pz Vector 81 Occ=0.000000D+00 E= 2.625034D-01 MO Center= 8.5D-02, 1.0D+00, -4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.057794 2 C s 101 -14.432277 4 C s 130 -10.641412 5 C s 131 9.817943 5 C px 104 -9.359391 4 C pz 46 -7.690835 2 C pz 344 -6.585911 16 H s 102 6.303407 4 C px 14 -5.932613 1 O s 44 5.848693 2 C px Vector 82 Occ=0.000000D+00 E= 2.655129D-01 MO Center= 2.7D-01, 4.1D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.004329 6 C s 130 13.982946 5 C s 101 -12.368090 4 C s 198 -10.512459 8 C s 285 -9.258564 11 N s 103 7.722699 4 C py 126 -5.418854 5 C s 132 -5.419772 5 C py 178 -5.004263 7 H s 43 4.711059 2 C s Vector 83 Occ=0.000000D+00 E= 2.728879D-01 MO Center= 9.4D-01, -7.6D-01, -5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.676437 6 C s 285 -10.042759 11 N s 101 -9.402971 4 C s 178 -6.151045 7 H s 160 5.900929 6 C px 131 -5.842788 5 C px 130 5.709217 5 C s 198 4.652521 8 C s 133 -4.220269 5 C pz 132 -3.832517 5 C py Vector 84 Occ=0.000000D+00 E= 2.827500D-01 MO Center= 2.6D-01, -6.6D-01, 1.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.960841 4 C s 159 -25.763496 6 C s 43 -19.333025 2 C s 198 16.176777 8 C s 130 -11.319917 5 C s 162 8.985324 6 C pz 104 8.801623 4 C pz 161 8.655015 6 C py 285 6.889351 11 N s 131 6.449391 5 C px Vector 85 Occ=0.000000D+00 E= 2.908348D-01 MO Center= 3.5D-01, -2.5D-01, -5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.176605 8 C s 159 -24.357553 6 C s 101 19.297505 4 C s 130 -19.312606 5 C s 285 14.082674 11 N s 162 12.325753 6 C pz 160 -10.115981 6 C px 43 -8.511223 2 C s 161 8.142488 6 C py 178 -7.653279 7 H s Vector 86 Occ=0.000000D+00 E= 2.948494D-01 MO Center= -3.3D-01, 7.3D-02, 5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.150074 4 C s 159 -34.324963 6 C s 198 22.190050 8 C s 130 -18.018554 5 C s 43 -12.281046 2 C s 131 6.848064 5 C px 285 6.719380 11 N s 200 6.213629 8 C py 102 5.664192 4 C px 104 4.578165 4 C pz Vector 87 Occ=0.000000D+00 E= 3.013166D-01 MO Center= -2.3D-01, -4.3D-01, -1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.359461 4 C s 43 -13.171590 2 C s 160 -8.049775 6 C px 103 7.497584 4 C py 285 7.419727 11 N s 159 -6.125560 6 C s 324 6.042238 14 H s 132 -5.852048 5 C py 198 -5.806931 8 C s 162 5.398975 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077209D-01 MO Center= 4.3D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.012939 11 N s 198 -4.996232 8 C s 200 -4.331904 8 C py 131 -4.284945 5 C px 353 -3.839716 17 H s 101 -3.489244 4 C s 103 -3.260937 4 C py 363 -3.250794 18 H s 159 3.166236 6 C s 43 3.023199 2 C s Vector 89 Occ=0.000000D+00 E= 3.111997D-01 MO Center= -2.5D-01, -6.4D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.989294 4 C s 159 -11.915131 6 C s 198 10.831681 8 C s 160 6.581880 6 C px 43 -6.160289 2 C s 285 -6.096154 11 N s 161 5.997624 6 C py 103 -5.826871 4 C py 130 -5.131178 5 C s 303 4.948872 12 H s Vector 90 Occ=0.000000D+00 E= 3.159405D-01 MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.447924 4 C s 159 -8.721699 6 C s 43 -8.394003 2 C s 160 7.229411 6 C px 198 4.767460 8 C s 130 -4.397368 5 C s 14 3.759893 1 O s 324 -3.667777 14 H s 39 -3.546247 2 C s 194 -3.557886 8 C s Vector 91 Occ=0.000000D+00 E= 3.229571D-01 MO Center= -2.3D-01, -4.4D-01, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.115965 4 C s 162 8.641163 6 C pz 198 -7.481892 8 C s 159 -6.992157 6 C s 43 -6.536848 2 C s 324 -4.548090 14 H s 161 -4.468621 6 C py 178 -4.273382 7 H s 256 4.082314 10 O s 103 -3.762417 4 C py Vector 92 Occ=0.000000D+00 E= 3.285018D-01 MO Center= -3.5D-01, 2.6D-01, 4.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 32.409015 4 C s 43 -23.831672 2 C s 159 -14.952247 6 C s 162 9.556797 6 C pz 160 -8.462775 6 C px 198 7.919222 8 C s 303 7.134518 12 H s 131 5.923187 5 C px 104 5.143188 4 C pz 14 -4.587091 1 O s Vector 93 Occ=0.000000D+00 E= 3.319069D-01 MO Center= -1.0D-01, 1.1D+00, 5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.694047 4 C s 43 -11.237121 2 C s 162 -6.112409 6 C pz 159 -5.509235 6 C s 178 5.480209 7 H s 130 5.244555 5 C s 256 -4.940302 10 O s 103 -4.700507 4 C py 39 -4.495025 2 C s 160 3.984562 6 C px Vector 94 Occ=0.000000D+00 E= 3.410305D-01 MO Center= -8.0D-01, -6.0D-01, 4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.521621 8 C s 43 -8.551450 2 C s 103 8.542191 4 C py 161 8.565350 6 C py 314 -6.758564 13 H s 102 -6.674557 4 C px 201 4.291951 8 C pz 130 -4.244117 5 C s 160 -4.249830 6 C px 131 -4.151705 5 C px Vector 95 Occ=0.000000D+00 E= 3.422684D-01 MO Center= -7.5D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.600856 4 C s 159 -18.235688 6 C s 198 16.872933 8 C s 130 -9.156632 5 C s 160 7.929426 6 C px 285 -7.087434 11 N s 161 5.042164 6 C py 102 4.574911 4 C px 256 -3.970480 10 O s 162 3.534466 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565574D-01 MO Center= -7.9D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.292549 11 N s 43 7.785179 2 C s 178 6.130782 7 H s 162 -5.808128 6 C pz 46 -5.466092 2 C pz 101 5.354650 4 C s 102 5.166932 4 C px 131 5.182592 5 C px 160 -5.056757 6 C px 227 -4.411299 9 O s Vector 97 Occ=0.000000D+00 E= 3.655661D-01 MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.535486 2 C s 285 12.777188 11 N s 101 -12.428234 4 C s 130 -5.507594 5 C s 160 -5.370038 6 C px 104 -4.994062 4 C pz 103 4.267872 4 C py 303 3.611370 12 H s 353 -3.417702 17 H s 178 -3.289509 7 H s Vector 98 Occ=0.000000D+00 E= 3.772899D-01 MO Center= -6.5D-02, 8.4D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.616071 5 C s 198 -26.400677 8 C s 159 23.514113 6 C s 43 -18.396690 2 C s 101 16.630356 4 C s 161 -9.298321 6 C py 285 -8.480385 11 N s 178 -6.700214 7 H s 46 6.419556 2 C pz 177 -6.379856 7 H s Vector 99 Occ=0.000000D+00 E= 3.841188D-01 MO Center= -3.7D-01, 1.1D+00, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.343550 2 C s 130 -14.211300 5 C s 159 -13.044125 6 C s 198 7.095645 8 C s 72 -7.052961 3 O s 102 5.905812 4 C px 131 5.338893 5 C px 46 -4.958130 2 C pz 285 -4.494384 11 N s 324 4.495221 14 H s Vector 100 Occ=0.000000D+00 E= 3.936550D-01 MO Center= 6.3D-01, -6.1D-01, -8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.205919 4 C s 159 -25.568867 6 C s 256 14.680737 10 O s 198 -13.787204 8 C s 131 12.604199 5 C px 102 10.482017 4 C px 285 10.303409 11 N s 162 9.175473 6 C pz 132 -8.213319 5 C py 130 -7.448338 5 C s Vector 101 Occ=0.000000D+00 E= 4.034181D-01 MO Center= -5.1D-01, -6.6D-01, -4.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.336839 4 C s 159 -17.025850 6 C s 285 10.571341 11 N s 130 -10.059991 5 C s 162 8.832159 6 C pz 256 8.198320 10 O s 43 -7.831754 2 C s 132 -6.939412 5 C py 131 6.357473 5 C px 103 5.781362 4 C py Vector 102 Occ=0.000000D+00 E= 4.143439D-01 MO Center= 2.4D-02, -3.2D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.061928 4 C s 159 -21.928250 6 C s 198 -15.633641 8 C s 285 14.814009 11 N s 131 11.691426 5 C px 102 10.246785 4 C px 14 -8.824092 1 O s 161 -8.864776 6 C py 43 8.501253 2 C s 227 7.150659 9 O s Vector 103 Occ=0.000000D+00 E= 4.210990D-01 MO Center= -4.7D-01, -1.7D-01, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.191556 2 C s 101 -21.932770 4 C s 14 -14.904561 1 O s 303 8.775953 12 H s 39 7.603038 2 C s 159 7.389624 6 C s 227 -4.943471 9 O s 45 -4.477263 2 C py 285 -4.232224 11 N s 46 -3.963911 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350982D-01 MO Center= -2.2D-01, 2.8D-01, 7.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.561459 4 C s 159 -11.861150 6 C s 14 -5.722327 1 O s 102 5.054571 4 C px 130 -4.861471 5 C s 285 4.667413 11 N s 126 -4.624481 5 C s 131 4.641082 5 C px 132 -4.568930 5 C py 256 -3.029250 10 O s Vector 105 Occ=0.000000D+00 E= 4.501860D-01 MO Center= 1.7D-01, -4.8D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.052202 4 C s 285 8.390719 11 N s 256 -5.767735 10 O s 162 5.110153 6 C pz 39 4.893201 2 C s 160 -4.792399 6 C px 43 -4.763940 2 C s 303 -4.578136 12 H s 159 -4.414008 6 C s 198 4.302127 8 C s Vector 106 Occ=0.000000D+00 E= 4.651150D-01 MO Center= -5.1D-01, 3.2D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.909953 2 C s 14 -8.123814 1 O s 198 -8.157999 8 C s 285 -6.760929 11 N s 39 6.085469 2 C s 103 5.786611 4 C py 227 5.482840 9 O s 101 -5.263141 4 C s 132 -5.275081 5 C py 160 4.802446 6 C px Vector 107 Occ=0.000000D+00 E= 4.699934D-01 MO Center= -1.7D-01, 3.2D-01, -3.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.667746 8 C s 159 -23.082487 6 C s 130 -20.502481 5 C s 101 12.785127 4 C s 97 10.466055 4 C s 200 8.205995 8 C py 161 7.461412 6 C py 227 -6.560024 9 O s 194 5.679333 8 C s 131 5.506605 5 C px Vector 108 Occ=0.000000D+00 E= 4.763290D-01 MO Center= 9.5D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.345945 8 C s 256 -5.967494 10 O s 194 5.553053 8 C s 126 4.724563 5 C s 155 4.741491 6 C s 200 3.897033 8 C py 161 3.809025 6 C py 227 -3.693734 9 O s 285 -3.634930 11 N s 353 3.483004 17 H s Vector 109 Occ=0.000000D+00 E= 4.958972D-01 MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.556283 3 O s 39 -5.453231 2 C s 43 -5.105584 2 C s 101 -4.622742 4 C s 155 4.564348 6 C s 133 -4.506849 5 C pz 103 4.383698 4 C py 41 -3.439907 2 C py 194 -3.417200 8 C s 344 -3.390407 16 H s Vector 110 Occ=0.000000D+00 E= 5.043627D-01 MO Center= -2.2D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.965913 2 C s 155 9.103406 6 C s 194 -7.179485 8 C s 133 -5.729537 5 C pz 39 5.473010 2 C s 14 -5.041863 1 O s 344 -4.307610 16 H s 72 -4.090981 3 O s 131 3.682223 5 C px 162 3.452874 6 C pz center of mass -------------- x = -0.04361030 y = -0.02465774 z = 0.03929501 moments of inertia (a.u.) ------------------ 1478.605366114226 512.646021909270 420.287462279984 512.646021909270 1521.268874895874 -315.318526026830 420.287462279984 -315.318526026830 2184.915144126624 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.094474 -0.246092 -0.246092 2.586657 1 0 1 0 0.118817 -0.505164 -0.505164 1.129145 1 0 0 1 -1.018336 -0.184323 -0.184323 -0.649689 2 2 0 0 -40.035185 -326.334282 -326.334282 612.633380 2 1 1 0 3.640905 131.685483 131.685483 -259.730062 2 1 0 1 5.538935 108.808392 108.808392 -212.077849 2 0 2 0 -54.006344 -305.858283 -305.858283 557.710223 2 0 1 1 -6.570591 -78.357482 -78.357482 150.144372 2 0 0 2 -46.797524 -134.757940 -134.757940 222.718356 Line search: step= 1.00 grad=-5.0D-06 hess= 2.9D-06 energy= -551.617625 mode=accept new step= 1.00 predicted energy= -551.617625 -------- Step 16 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.72521006 0.13095960 1.45613961 2 C 6.0000 -1.51670796 1.24658047 0.74869734 3 O 8.0000 -1.63200726 2.33007346 1.24653719 4 C 6.0000 -1.07868955 1.05774216 -0.69522278 5 C 6.0000 0.44984353 1.00633796 -0.79503659 6 C 6.0000 1.12932382 -0.10112872 0.02600224 7 H 1.0000 0.87815260 0.02958476 1.08030017 8 C 6.0000 0.57098994 -1.46230340 -0.39597042 9 O 8.0000 -0.52871040 -1.84327618 -0.07739598 10 O 8.0000 1.36496763 -2.17855451 -1.17098921 11 N 7.0000 2.57249189 -0.07794667 -0.21797857 12 H 1.0000 -1.48992246 -0.65996978 0.93478941 13 H 1.0000 -1.43152639 1.92469391 -1.24744890 14 H 1.0000 -1.52478689 0.16280861 -1.12431036 15 H 1.0000 0.85108202 1.95971066 -0.44665923 16 H 1.0000 0.74007380 0.88750132 -1.84127387 17 H 1.0000 2.20036456 -1.67330982 -1.23984602 18 H 1.0000 3.09633816 -0.32487989 0.61184846 19 H 1.0000 2.88070351 0.84001488 -0.51050218 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 573.2336405097 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.5866573844 1.1291448866 -0.6496893899 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19038E-06 Largest S eigenvalue : 6.19038E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.19D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 908.9 Time prior to 1st pass: 908.9 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176265913 -1.12D+03 1.99D-06 2.28D-07 914.8 d= 0,ls=0.0,diis 2 -551.6176265945 -3.24D-09 2.31D-06 4.08D-07 920.8 Total DFT energy = -551.617626594535 One electron energy = -1889.596122799543 Coulomb energy = 836.410666328047 Exchange-Corr. energy = -71.665810632725 Nuclear repulsion energy = 573.233640509685 Numeric. integr. density = 78.000036878215 Total iterative time = 11.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056988D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.263957D+00 MO Center= 8.1D-01, -1.9D+00, -7.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.396761 10 O s 219 0.251546 9 O s 252 0.244902 10 O s 190 0.228840 8 C s Vector 12 Occ=2.000000D+00 E=-1.226609D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.389895 1 O s 64 0.263945 3 O s 10 0.234327 1 O s 35 0.233515 2 C s 68 0.155059 3 O s Vector 13 Occ=2.000000D+00 E=-1.174957D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403467 9 O s 248 -0.308289 10 O s 223 0.297896 9 O s 252 -0.201157 10 O s Vector 14 Occ=2.000000D+00 E=-1.138925D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394584 3 O s 6 -0.330804 1 O s 68 0.270739 3 O s 10 -0.214804 1 O s Vector 15 Occ=2.000000D+00 E=-1.053047D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419180 11 N s 281 0.227348 11 N s 151 0.223466 6 C s Vector 16 Occ=2.000000D+00 E=-9.240519D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304975 5 C s 93 0.265744 4 C s 277 -0.174047 11 N s Vector 17 Occ=2.000000D+00 E=-8.334821D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288593 6 C s 93 0.263489 4 C s 190 -0.162182 8 C s 277 0.162074 11 N s Vector 18 Occ=2.000000D+00 E=-7.587241D-01 MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298362 5 C s 190 -0.203366 8 C s 93 -0.167502 4 C s 35 -0.163679 2 C s Vector 19 Occ=2.000000D+00 E=-7.215458D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259255 10 O px 190 -0.191634 8 C s 245 0.174448 10 O px 253 0.164902 10 O px 155 0.155660 6 C s Vector 20 Occ=2.000000D+00 E=-6.955455D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284973 1 O py 35 0.250160 2 C s 4 0.191701 1 O py 12 0.175754 1 O py Vector 21 Occ=2.000000D+00 E=-6.435642D-01 MO Center= 6.4D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155151 8 C s Vector 22 Occ=2.000000D+00 E=-6.231263D-01 MO Center= 1.4D+00, 5.2D-02, -4.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.168360 11 N pz 362 0.162461 18 H s Vector 23 Occ=2.000000D+00 E=-6.027609D-01 MO Center= 8.8D-01, -3.7D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181629 11 N px 152 0.167699 6 C px Vector 24 Occ=2.000000D+00 E=-5.915054D-01 MO Center= -3.4D-01, 3.6D-01, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.176554 2 C s Vector 25 Occ=2.000000D+00 E=-5.772923D-01 MO Center= 1.5D-01, -5.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.202251 9 O px 101 0.155871 4 C s 224 0.151062 9 O px Vector 26 Occ=2.000000D+00 E=-5.534318D-01 MO Center= 4.6D-01, -7.2D-01, -1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177035 10 O pz 191 0.172410 8 C px Vector 27 Occ=2.000000D+00 E=-5.422671D-01 MO Center= -7.8D-01, 4.4D-01, 4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.244825 4 C s 9 -0.185946 1 O pz 66 0.159804 3 O py 43 -0.152338 2 C s 159 -0.152785 6 C s Vector 28 Occ=2.000000D+00 E=-5.317509D-01 MO Center= -5.4D-01, 7.1D-01, 4.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.227330 4 C s 159 -0.178933 6 C s 36 -0.161515 2 C px Vector 29 Occ=2.000000D+00 E=-5.221960D-01 MO Center= -2.9D-01, 5.5D-01, 6.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.170870 10 O py Vector 30 Occ=2.000000D+00 E=-4.939251D-01 MO Center= -3.8D-02, -2.0D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.177020 5 C s 159 0.160480 6 C s Vector 31 Occ=2.000000D+00 E=-4.793202D-01 MO Center= -1.5D-01, -2.5D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.247668 6 C s 130 0.235804 5 C s 198 -0.214009 8 C s 250 0.177800 10 O py Vector 32 Occ=2.000000D+00 E=-4.632351D-01 MO Center= 3.1D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.174977 8 C s Vector 33 Occ=2.000000D+00 E=-4.483188D-01 MO Center= -1.5D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.220671 5 C px 94 0.209510 4 C px 127 -0.181717 5 C px Vector 34 Occ=2.000000D+00 E=-4.302186D-01 MO Center= -7.6D-01, 6.9D-01, 6.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203834 1 O pz 13 0.164411 1 O pz Vector 35 Occ=2.000000D+00 E=-4.176881D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.357076 4 C s 159 -0.335278 6 C s 222 -0.249631 9 O pz 251 0.228972 10 O pz 226 -0.224973 9 O pz 255 0.215052 10 O pz 130 -0.204560 5 C s 218 -0.167069 9 O pz 155 -0.155673 6 C s 247 0.152974 10 O pz Vector 36 Occ=2.000000D+00 E=-4.000355D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.201706 11 N pz 221 0.196068 9 O py 284 0.195984 11 N pz 225 0.189064 9 O py 283 0.160079 11 N py 281 -0.152390 11 N s Vector 37 Occ=2.000000D+00 E=-3.882681D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286305 3 O px 7 0.260992 1 O px 11 0.255775 1 O px 69 -0.250983 3 O px 61 -0.191367 3 O px 3 0.175540 1 O px Vector 38 Occ=2.000000D+00 E=-3.624343D-01 MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222427 9 O py 225 0.220068 9 O py 281 0.183833 11 N s 155 0.170356 6 C s 279 -0.161363 11 N py 280 -0.162038 11 N pz 283 -0.161915 11 N py 284 -0.160148 11 N pz 217 0.151940 9 O py Vector 39 Occ=2.000000D+00 E=-3.476714D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.444721 4 C s 67 -0.342788 3 O pz 71 -0.316051 3 O pz 159 -0.281411 6 C s 63 -0.233014 3 O pz 43 -0.199990 2 C s Vector 40 Occ=0.000000D+00 E=-2.268275D-02 MO Center= 3.3D+00, 4.4D-01, 3.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.861785 2 C s 159 1.759117 6 C s 160 1.388226 6 C px 364 -1.187946 18 H s 130 1.130924 5 C s 374 -1.048610 19 H s 198 0.861331 8 C s 344 -0.776453 16 H s 334 -0.704597 15 H s 101 -0.677719 4 C s Vector 41 Occ=0.000000D+00 E=-3.281838D-03 MO Center= 8.7D-01, 9.6D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.491480 4 C s 344 -2.286265 16 H s 198 2.200286 8 C s 314 -1.668698 13 H s 159 -1.407414 6 C s 364 1.218077 18 H s 178 1.134729 7 H s 133 -0.848070 5 C pz 161 0.832126 6 C py 103 0.598383 4 C py Vector 42 Occ=0.000000D+00 E= 5.837838D-03 MO Center= 1.5D+00, 7.8D-02, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.484244 8 C s 334 2.357183 15 H s 161 1.795353 6 C py 130 -1.757101 5 C s 354 -1.445881 17 H s 131 -1.408550 5 C px 133 -1.408748 5 C pz 159 -1.387510 6 C s 43 -1.370718 2 C s 344 -1.314731 16 H s Vector 43 Occ=0.000000D+00 E= 8.035333D-03 MO Center= 6.7D-01, 1.6D-01, -2.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.086252 8 C s 178 2.926791 7 H s 374 -1.914597 19 H s 43 -1.872722 2 C s 162 -1.633335 6 C pz 130 1.289221 5 C s 200 -1.220307 8 C py 324 1.122735 14 H s 314 0.974548 13 H s 159 0.969625 6 C s Vector 44 Occ=0.000000D+00 E= 1.939552D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.134086 4 C s 354 2.081826 17 H s 314 -1.860273 13 H s 198 -1.251894 8 C s 159 -1.199767 6 C s 199 -1.007315 8 C px 103 0.800500 4 C py 324 -0.777176 14 H s 43 0.740778 2 C s 131 0.731110 5 C px Vector 45 Occ=0.000000D+00 E= 3.240691D-02 MO Center= -4.7D-01, 6.6D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.283336 6 C s 101 -6.850989 4 C s 130 5.646418 5 C s 198 -5.583202 8 C s 324 3.868249 14 H s 344 -3.030409 16 H s 103 2.963772 4 C py 314 -2.972011 13 H s 374 2.340601 19 H s 131 -2.262079 5 C px Vector 46 Occ=0.000000D+00 E= 3.327634D-02 MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.323419 4 C s 159 -4.791940 6 C s 178 4.048475 7 H s 160 3.469726 6 C px 344 2.975131 16 H s 314 -2.693844 13 H s 364 -2.172110 18 H s 133 2.070160 5 C pz 43 -1.988539 2 C s 130 -1.670369 5 C s Vector 47 Occ=0.000000D+00 E= 3.623121D-02 MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.787321 4 C s 198 -5.480603 8 C s 43 -3.824077 2 C s 314 3.430027 13 H s 334 3.256413 15 H s 324 -2.755287 14 H s 130 2.598772 5 C s 344 -2.597913 16 H s 103 -2.537890 4 C py 354 2.351289 17 H s Vector 48 Occ=0.000000D+00 E= 4.710649D-02 MO Center= -1.1D-01, -5.2D-02, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.557547 2 C s 198 6.126688 8 C s 130 -5.460579 5 C s 101 -5.017480 4 C s 334 4.735607 15 H s 324 4.570359 14 H s 103 3.209099 4 C py 304 -3.072318 12 H s 344 -3.049947 16 H s 161 2.844055 6 C py Vector 49 Occ=0.000000D+00 E= 4.949710D-02 MO Center= -6.7D-01, 5.6D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.933068 4 C s 178 -4.191540 7 H s 131 3.240963 5 C px 344 -3.183915 16 H s 162 3.141472 6 C pz 132 -3.039741 5 C py 334 2.837538 15 H s 102 1.954121 4 C px 133 -1.674990 5 C pz 200 -1.580996 8 C py Vector 50 Occ=0.000000D+00 E= 5.500181D-02 MO Center= -2.3D-01, 5.4D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.430252 2 C s 198 -3.768868 8 C s 285 3.388370 11 N s 334 3.100298 15 H s 160 -2.914747 6 C px 178 -2.680670 7 H s 200 -2.416333 8 C py 131 2.332279 5 C px 132 -2.179573 5 C py 161 -2.166920 6 C py Vector 51 Occ=0.000000D+00 E= 6.716731D-02 MO Center= 1.2D-01, 3.3D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.412837 8 C s 43 -5.698520 2 C s 178 -4.455042 7 H s 159 -3.852956 6 C s 101 3.695310 4 C s 314 -3.478635 13 H s 161 3.449466 6 C py 130 -3.409580 5 C s 334 3.149145 15 H s 364 3.135849 18 H s Vector 52 Occ=0.000000D+00 E= 7.895707D-02 MO Center= 6.7D-01, -1.8D-01, -2.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.528609 11 N s 101 -5.328327 4 C s 131 -3.941188 5 C px 160 -3.486694 6 C px 178 3.082474 7 H s 198 -2.861789 8 C s 324 -2.844993 14 H s 374 2.125225 19 H s 200 -2.020562 8 C py 130 -1.941385 5 C s Vector 53 Occ=0.000000D+00 E= 8.278272D-02 MO Center= -1.1D+00, 2.9D-01, 4.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.114604 4 C s 43 -11.056332 2 C s 130 4.122747 5 C s 46 3.524113 2 C pz 104 3.305158 4 C pz 162 3.309819 6 C pz 200 -3.189159 8 C py 160 -3.153741 6 C px 45 3.114043 2 C py 285 2.665159 11 N s Vector 54 Occ=0.000000D+00 E= 9.066413D-02 MO Center= 6.0D-02, -1.4D-01, -4.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.651885 4 C s 159 -8.384785 6 C s 43 -7.783827 2 C s 160 -7.470803 6 C px 285 6.309222 11 N s 324 3.910845 14 H s 178 3.788112 7 H s 130 -2.942783 5 C s 198 -2.813127 8 C s 314 -2.780439 13 H s Vector 55 Occ=0.000000D+00 E= 9.481826D-02 MO Center= 1.4D-01, -2.4D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.949144 8 C s 43 9.228053 2 C s 130 -8.141981 5 C s 161 7.916479 6 C py 101 -6.885628 4 C s 104 -5.388449 4 C pz 200 3.711048 8 C py 159 -3.357614 6 C s 199 3.103536 8 C px 324 -2.841412 14 H s Vector 56 Occ=0.000000D+00 E= 9.938452D-02 MO Center= -4.8D-02, 2.7D-01, 2.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.374350 6 C s 101 6.322722 4 C s 43 4.318425 2 C s 130 -3.717725 5 C s 161 -3.717530 6 C py 102 3.100542 4 C px 131 3.080497 5 C px 200 2.740080 8 C py 72 -2.706190 3 O s 44 1.780127 2 C px Vector 57 Occ=0.000000D+00 E= 1.041888D-01 MO Center= -5.3D-01, 1.6D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.318547 4 C s 159 -9.327880 6 C s 131 8.066050 5 C px 162 5.468346 6 C pz 102 4.541745 4 C px 43 -3.614745 2 C s 201 -3.619161 8 C pz 161 -3.563573 6 C py 46 3.136286 2 C pz 178 -2.564782 7 H s Vector 58 Occ=0.000000D+00 E= 1.096888D-01 MO Center= 5.8D-01, 2.0D-01, -9.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.502630 6 C s 130 15.607256 5 C s 198 -14.520430 8 C s 101 -11.877674 4 C s 160 7.925808 6 C px 285 -7.275434 11 N s 162 -5.531250 6 C pz 199 -5.083904 8 C px 102 -4.769195 4 C px 200 -4.297335 8 C py Vector 59 Occ=0.000000D+00 E= 1.184940D-01 MO Center= -5.0D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.976832 8 C s 43 10.666214 2 C s 161 4.494927 6 C py 314 -4.237066 13 H s 101 -3.926671 4 C s 132 3.920328 5 C py 334 -3.677613 15 H s 133 -3.638656 5 C pz 344 -3.622563 16 H s 200 3.231953 8 C py Vector 60 Occ=0.000000D+00 E= 1.234863D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.437867 4 C s 159 -16.231355 6 C s 131 8.715134 5 C px 178 7.578559 7 H s 130 -7.104281 5 C s 43 -5.155586 2 C s 162 -3.485311 6 C pz 102 3.463671 4 C px 304 2.562528 12 H s 133 2.469298 5 C pz Vector 61 Occ=0.000000D+00 E= 1.305493D-01 MO Center= 5.4D-01, 3.9D-02, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.186960 2 C s 198 -17.214349 8 C s 104 -8.580556 4 C pz 161 -8.079249 6 C py 159 7.321782 6 C s 131 7.163045 5 C px 101 -5.675605 4 C s 178 -5.659429 7 H s 130 5.047386 5 C s 133 5.014760 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355593D-01 MO Center= -6.5D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.202463 8 C s 130 -8.148990 5 C s 178 6.626482 7 H s 132 5.604716 5 C py 159 -5.563023 6 C s 101 -5.472512 4 C s 161 5.344322 6 C py 334 -4.814511 15 H s 43 4.344909 2 C s 102 4.267711 4 C px Vector 63 Occ=0.000000D+00 E= 1.398511D-01 MO Center= 6.6D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.393254 8 C s 159 24.914866 6 C s 130 18.949093 5 C s 101 -17.566154 4 C s 161 -10.831052 6 C py 162 -9.416822 6 C pz 131 -8.309038 5 C px 285 -7.214873 11 N s 133 6.855070 5 C pz 199 -6.821739 8 C px Vector 64 Occ=0.000000D+00 E= 1.439148D-01 MO Center= 2.7D-02, 1.7D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.524146 8 C s 101 20.978498 4 C s 159 -18.256832 6 C s 43 -16.406613 2 C s 130 -11.410879 5 C s 161 8.009340 6 C py 46 6.629989 2 C pz 200 6.599670 8 C py 104 5.481537 4 C pz 344 5.367139 16 H s Vector 65 Occ=0.000000D+00 E= 1.475239D-01 MO Center= -4.5D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.438931 14 H s 103 8.073732 4 C py 101 -7.787117 4 C s 130 -5.645717 5 C s 314 -4.589762 13 H s 43 4.236100 2 C s 199 4.172424 8 C px 344 3.802599 16 H s 162 -3.302450 6 C pz 133 3.044282 5 C pz Vector 66 Occ=0.000000D+00 E= 1.512799D-01 MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.429024 4 C s 43 -8.010224 2 C s 178 -7.933877 7 H s 162 7.667016 6 C pz 132 -6.553499 5 C py 103 6.228789 4 C py 160 6.157727 6 C px 285 -5.602086 11 N s 133 -5.084958 5 C pz 314 -4.845519 13 H s Vector 67 Occ=0.000000D+00 E= 1.616560D-01 MO Center= 3.1D-02, 1.9D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.660261 4 C s 198 8.115046 8 C s 344 7.708725 16 H s 324 -7.082210 14 H s 132 6.937467 5 C py 159 -5.838530 6 C s 133 5.393448 5 C pz 160 5.186608 6 C px 334 -5.093329 15 H s 103 -3.987510 4 C py Vector 68 Occ=0.000000D+00 E= 1.653834D-01 MO Center= -1.5D-01, 4.1D-01, -1.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.818571 2 C s 198 -15.959992 8 C s 102 12.355609 4 C px 161 -9.234127 6 C py 160 8.504389 6 C px 159 -8.048681 6 C s 131 7.247615 5 C px 46 -7.012223 2 C pz 133 5.906158 5 C pz 104 -5.401022 4 C pz Vector 69 Occ=0.000000D+00 E= 1.682249D-01 MO Center= 1.3D+00, -4.6D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.956820 4 C s 159 -18.899226 6 C s 43 -15.344316 2 C s 131 7.777059 5 C px 161 -6.055220 6 C py 102 5.965522 4 C px 198 -5.620185 8 C s 104 4.736045 4 C pz 133 4.426321 5 C pz 287 3.669226 11 N py Vector 70 Occ=0.000000D+00 E= 1.740230D-01 MO Center= 1.7D-01, 8.5D-01, 9.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.934825 2 C s 130 -23.957803 5 C s 159 -20.708668 6 C s 198 14.937323 8 C s 131 8.904300 5 C px 102 8.450736 4 C px 334 6.876755 15 H s 132 -6.263535 5 C py 324 5.484441 14 H s 103 5.377518 4 C py Vector 71 Occ=0.000000D+00 E= 1.812604D-01 MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.540616 4 C s 43 -19.246668 2 C s 159 -13.983006 6 C s 132 -9.640866 5 C py 104 8.151079 4 C pz 103 7.134699 4 C py 131 5.946100 5 C px 162 5.956681 6 C pz 334 5.025008 15 H s 46 4.480399 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985404D-01 MO Center= 1.8D+00, 6.5D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.023308 4 C s 159 -25.097652 6 C s 131 14.016700 5 C px 130 -11.271846 5 C s 102 9.625694 4 C px 198 6.502922 8 C s 178 5.959663 7 H s 133 3.839901 5 C pz 334 -3.664149 15 H s 132 -3.203539 5 C py Vector 73 Occ=0.000000D+00 E= 2.028624D-01 MO Center= 1.2D+00, 4.3D-01, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.894260 4 C s 159 -32.855378 6 C s 198 20.144841 8 C s 130 -18.096125 5 C s 131 15.155689 5 C px 162 12.148644 6 C pz 43 -9.165381 2 C s 102 8.813105 4 C px 285 6.883006 11 N s 178 -6.570451 7 H s Vector 74 Occ=0.000000D+00 E= 2.131102D-01 MO Center= 1.1D+00, 1.0D-03, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.924564 4 C s 43 -28.039332 2 C s 198 -26.929673 8 C s 130 12.321812 5 C s 132 -10.282560 5 C py 161 -10.227873 6 C py 162 9.041653 6 C pz 285 9.043275 11 N s 104 8.463203 4 C pz 131 8.194703 5 C px Vector 75 Occ=0.000000D+00 E= 2.186152D-01 MO Center= 1.0D+00, -2.1D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 20.084203 8 C s 101 13.989588 4 C s 285 -9.111287 11 N s 160 7.580891 6 C px 162 7.390540 6 C pz 178 -7.282276 7 H s 43 -6.944479 2 C s 155 6.239228 6 C s 200 5.168331 8 C py 159 -4.788594 6 C s Vector 76 Occ=0.000000D+00 E= 2.265528D-01 MO Center= 3.5D-01, 8.8D-02, 2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.916596 2 C s 198 -6.560172 8 C s 161 -6.523779 6 C py 159 -5.684081 6 C s 101 5.120558 4 C s 162 -4.438779 6 C pz 14 -4.057128 1 O s 199 -3.987680 8 C px 304 -3.982195 12 H s 102 3.939969 4 C px Vector 77 Occ=0.000000D+00 E= 2.335369D-01 MO Center= -3.0D-01, -6.6D-01, 4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.578783 8 C s 130 -10.762554 5 C s 159 -9.076697 6 C s 161 7.514318 6 C py 43 5.503816 2 C s 133 -4.642164 5 C pz 194 -3.682501 8 C s 160 3.416382 6 C px 200 3.184784 8 C py 126 2.600539 5 C s Vector 78 Occ=0.000000D+00 E= 2.420903D-01 MO Center= -1.5D-01, 5.4D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.739638 4 C s 43 14.001447 2 C s 198 10.461368 8 C s 104 -8.339456 4 C pz 130 -8.296519 5 C s 132 7.097032 5 C py 133 6.106659 5 C pz 334 -4.606913 15 H s 343 3.833295 16 H s 344 3.758588 16 H s Vector 79 Occ=0.000000D+00 E= 2.453330D-01 MO Center= -3.6D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.067840 2 C s 101 -11.194509 4 C s 159 5.432335 6 C s 39 5.224046 2 C s 198 -5.054569 8 C s 285 5.062307 11 N s 14 -4.618588 1 O s 194 -4.562786 8 C s 46 -3.061564 2 C pz 227 2.921183 9 O s Vector 80 Occ=0.000000D+00 E= 2.549150D-01 MO Center= -4.5D-01, 3.0D-01, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -13.767388 8 C s 43 12.843856 2 C s 161 -8.484393 6 C py 285 5.306810 11 N s 101 -5.112433 4 C s 103 -4.553505 4 C py 133 4.490976 5 C pz 131 4.221322 5 C px 104 -4.096390 4 C pz 46 -3.704631 2 C pz Vector 81 Occ=0.000000D+00 E= 2.625090D-01 MO Center= 8.5D-02, 1.0D+00, -4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.056749 2 C s 101 -14.436989 4 C s 130 -10.640053 5 C s 131 9.816025 5 C px 104 -9.359754 4 C pz 46 -7.690522 2 C pz 344 -6.585785 16 H s 102 6.302011 4 C px 14 -5.932307 1 O s 44 5.848439 2 C px Vector 82 Occ=0.000000D+00 E= 2.655183D-01 MO Center= 2.7D-01, 4.1D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.005257 6 C s 130 13.983505 5 C s 101 -12.369490 4 C s 198 -10.513393 8 C s 285 -9.259465 11 N s 103 7.723254 4 C py 126 -5.418374 5 C s 132 -5.419986 5 C py 178 -5.003444 7 H s 43 4.711874 2 C s Vector 83 Occ=0.000000D+00 E= 2.728904D-01 MO Center= 9.4D-01, -7.6D-01, -5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.675010 6 C s 285 -10.042239 11 N s 101 -9.400416 4 C s 178 -6.151196 7 H s 160 5.900683 6 C px 131 -5.843017 5 C px 130 5.708993 5 C s 198 4.653174 8 C s 133 -4.220680 5 C pz 132 -3.832528 5 C py Vector 84 Occ=0.000000D+00 E= 2.827504D-01 MO Center= 2.6D-01, -6.6D-01, 1.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.963406 4 C s 159 -25.764597 6 C s 43 -19.333240 2 C s 198 16.174341 8 C s 130 -11.319584 5 C s 162 8.984201 6 C pz 104 8.801656 4 C pz 161 8.654342 6 C py 285 6.889108 11 N s 131 6.450508 5 C px Vector 85 Occ=0.000000D+00 E= 2.908366D-01 MO Center= 3.5D-01, -2.5D-01, -5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.166298 8 C s 159 -24.341843 6 C s 101 19.278626 4 C s 130 -19.303973 5 C s 285 14.079354 11 N s 162 12.325654 6 C pz 160 -10.118850 6 C px 43 -8.506020 2 C s 161 8.141002 6 C py 178 -7.655405 7 H s Vector 86 Occ=0.000000D+00 E= 2.948508D-01 MO Center= -3.3D-01, 7.3D-02, 5.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.155645 4 C s 159 -34.336379 6 C s 198 22.207832 8 C s 130 -18.029439 5 C s 43 -12.280566 2 C s 131 6.848561 5 C px 285 6.725083 11 N s 200 6.218056 8 C py 102 5.664776 4 C px 104 4.578492 4 C pz Vector 87 Occ=0.000000D+00 E= 3.013192D-01 MO Center= -2.3D-01, -4.3D-01, -9.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.360477 4 C s 43 -13.170711 2 C s 160 -8.048106 6 C px 103 7.497615 4 C py 285 7.419872 11 N s 159 -6.126366 6 C s 324 6.041832 14 H s 132 -5.851864 5 C py 198 -5.807851 8 C s 162 5.397816 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077201D-01 MO Center= 4.3D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.013438 11 N s 198 -4.994537 8 C s 200 -4.331336 8 C py 131 -4.286037 5 C px 353 -3.839604 17 H s 101 -3.493124 4 C s 103 -3.260363 4 C py 363 -3.251042 18 H s 159 3.167867 6 C s 43 3.024485 2 C s Vector 89 Occ=0.000000D+00 E= 3.112022D-01 MO Center= -2.5D-01, -6.4D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.982340 4 C s 159 -11.908721 6 C s 198 10.827032 8 C s 160 6.580988 6 C px 43 -6.158382 2 C s 285 -6.096855 11 N s 161 5.996892 6 C py 103 -5.826761 4 C py 130 -5.127363 5 C s 303 4.948834 12 H s Vector 90 Occ=0.000000D+00 E= 3.159417D-01 MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.442614 4 C s 159 -8.721245 6 C s 43 -8.391092 2 C s 160 7.231615 6 C px 198 4.771085 8 C s 130 -4.399019 5 C s 14 3.759261 1 O s 324 -3.667221 14 H s 39 -3.545359 2 C s 194 -3.557637 8 C s Vector 91 Occ=0.000000D+00 E= 3.229564D-01 MO Center= -2.3D-01, -4.4D-01, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.125504 4 C s 162 8.638307 6 C pz 198 -7.482943 8 C s 159 -6.997245 6 C s 43 -6.538611 2 C s 324 -4.549232 14 H s 161 -4.470504 6 C py 178 -4.270793 7 H s 256 4.080843 10 O s 103 -3.764395 4 C py Vector 92 Occ=0.000000D+00 E= 3.285027D-01 MO Center= -3.5D-01, 2.6D-01, 4.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 32.399927 4 C s 43 -23.828314 2 C s 159 -14.950978 6 C s 162 9.561339 6 C pz 160 -8.463767 6 C px 198 7.922369 8 C s 303 7.135265 12 H s 131 5.921365 5 C px 104 5.141616 4 C pz 14 -4.587480 1 O s Vector 93 Occ=0.000000D+00 E= 3.319071D-01 MO Center= -1.0D-01, 1.1D+00, 5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.710639 4 C s 43 -11.249422 2 C s 162 -6.109766 6 C pz 159 -5.519760 6 C s 178 5.481238 7 H s 130 5.240714 5 C s 256 -4.939265 10 O s 103 -4.699384 4 C py 39 -4.492381 2 C s 160 3.979683 6 C px Vector 94 Occ=0.000000D+00 E= 3.410321D-01 MO Center= -8.0D-01, -6.0D-01, 4.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.546248 8 C s 43 -8.557325 2 C s 103 8.546392 4 C py 161 8.572905 6 C py 314 -6.761555 13 H s 102 -6.668177 4 C px 201 4.292756 8 C pz 130 -4.257348 5 C s 160 -4.238341 6 C px 131 -4.147592 5 C px Vector 95 Occ=0.000000D+00 E= 3.422718D-01 MO Center= -7.5D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.601618 4 C s 159 -18.233676 6 C s 198 16.853877 8 C s 130 -9.152148 5 C s 160 7.936367 6 C px 285 -7.090622 11 N s 161 5.030300 6 C py 102 4.584403 4 C px 256 -3.970044 10 O s 162 3.534748 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565564D-01 MO Center= -7.9D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.294875 11 N s 43 7.787414 2 C s 178 6.130199 7 H s 162 -5.806965 6 C pz 46 -5.466714 2 C pz 101 5.353680 4 C s 102 5.167559 4 C px 131 5.183527 5 C px 160 -5.057787 6 C px 227 -4.411023 9 O s Vector 97 Occ=0.000000D+00 E= 3.655698D-01 MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.535823 2 C s 285 12.776317 11 N s 101 -12.433722 4 C s 130 -5.508163 5 C s 160 -5.369623 6 C px 104 -4.994355 4 C pz 103 4.267417 4 C py 303 3.611125 12 H s 353 -3.417880 17 H s 178 -3.289955 7 H s Vector 98 Occ=0.000000D+00 E= 3.772905D-01 MO Center= -6.5D-02, 8.4D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.613158 5 C s 198 -26.398187 8 C s 159 23.512574 6 C s 43 -18.389943 2 C s 101 16.627558 4 C s 161 -9.298194 6 C py 285 -8.481842 11 N s 178 -6.700207 7 H s 46 6.417851 2 C pz 177 -6.379744 7 H s Vector 99 Occ=0.000000D+00 E= 3.841186D-01 MO Center= -3.7D-01, 1.1D+00, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.349030 2 C s 130 -14.219396 5 C s 159 -13.048528 6 C s 198 7.104123 8 C s 72 -7.052998 3 O s 102 5.906159 4 C px 131 5.338255 5 C px 46 -4.960263 2 C pz 285 -4.494006 11 N s 324 4.495648 14 H s Vector 100 Occ=0.000000D+00 E= 3.936576D-01 MO Center= 6.3D-01, -6.1D-01, -8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.207289 4 C s 159 -25.570167 6 C s 256 14.681816 10 O s 198 -13.786524 8 C s 131 12.604739 5 C px 102 10.482444 4 C px 285 10.302480 11 N s 162 9.177181 6 C pz 132 -8.214015 5 C py 130 -7.449201 5 C s Vector 101 Occ=0.000000D+00 E= 4.034187D-01 MO Center= -5.1D-01, -6.6D-01, -4.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.338066 4 C s 159 -17.024277 6 C s 285 10.572058 11 N s 130 -10.057484 5 C s 162 8.831505 6 C pz 256 8.197074 10 O s 43 -7.833310 2 C s 132 -6.939274 5 C py 131 6.357185 5 C px 103 5.781010 4 C py Vector 102 Occ=0.000000D+00 E= 4.143473D-01 MO Center= 2.5D-02, -3.2D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.068132 4 C s 159 -21.930423 6 C s 198 -15.635179 8 C s 285 14.815536 11 N s 131 11.692347 5 C px 102 10.247094 4 C px 14 -8.822201 1 O s 161 -8.865067 6 C py 43 8.495913 2 C s 227 7.151465 9 O s Vector 103 Occ=0.000000D+00 E= 4.211041D-01 MO Center= -4.7D-01, -1.7D-01, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.193590 2 C s 101 -21.922999 4 C s 14 -14.906945 1 O s 303 8.776939 12 H s 39 7.603437 2 C s 159 7.381409 6 C s 227 -4.942202 9 O s 45 -4.477613 2 C py 285 -4.228001 11 N s 46 -3.964822 2 C pz Vector 104 Occ=0.000000D+00 E= 4.351037D-01 MO Center= -2.2D-01, 2.8D-01, 7.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.556601 4 C s 159 -11.856372 6 C s 14 -5.720402 1 O s 102 5.052274 4 C px 130 -4.859008 5 C s 285 4.667063 11 N s 126 -4.624128 5 C s 131 4.638777 5 C px 132 -4.568241 5 C py 256 -3.029907 10 O s Vector 105 Occ=0.000000D+00 E= 4.501907D-01 MO Center= 1.7D-01, -4.8D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.052298 4 C s 285 8.390129 11 N s 256 -5.767620 10 O s 162 5.110139 6 C pz 39 4.892965 2 C s 160 -4.791931 6 C px 43 -4.764563 2 C s 303 -4.578419 12 H s 159 -4.413356 6 C s 198 4.301939 8 C s Vector 106 Occ=0.000000D+00 E= 4.651196D-01 MO Center= -5.1D-01, 3.2D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.907527 2 C s 14 -8.123933 1 O s 198 -8.164464 8 C s 285 -6.759658 11 N s 39 6.085700 2 C s 103 5.785842 4 C py 227 5.484323 9 O s 101 -5.263683 4 C s 132 -5.276229 5 C py 160 4.801974 6 C px Vector 107 Occ=0.000000D+00 E= 4.699989D-01 MO Center= -1.7D-01, 3.2D-01, -3.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.664746 8 C s 159 -23.082588 6 C s 130 -20.502375 5 C s 101 12.785110 4 C s 97 10.465706 4 C s 200 8.205070 8 C py 161 7.460735 6 C py 227 -6.558760 9 O s 194 5.678600 8 C s 131 5.506751 5 C px Vector 108 Occ=0.000000D+00 E= 4.763338D-01 MO Center= 9.5D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.349153 8 C s 256 -5.966969 10 O s 194 5.553929 8 C s 126 4.725130 5 C s 155 4.740579 6 C s 200 3.897717 8 C py 161 3.809831 6 C py 227 -3.694009 9 O s 285 -3.635390 11 N s 353 3.483004 17 H s Vector 109 Occ=0.000000D+00 E= 4.958975D-01 MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.558000 3 O s 39 -5.456391 2 C s 43 -5.111103 2 C s 101 -4.624996 4 C s 155 4.560013 6 C s 133 -4.505499 5 C pz 103 4.383880 4 C py 41 -3.439641 2 C py 194 -3.414840 8 C s 344 -3.389071 16 H s Vector 110 Occ=0.000000D+00 E= 5.043682D-01 MO Center= -2.2D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.963968 2 C s 155 9.105343 6 C s 194 -7.180372 8 C s 133 -5.730834 5 C pz 39 5.471107 2 C s 14 -5.042150 1 O s 344 -4.308537 16 H s 72 -4.088123 3 O s 131 3.682708 5 C px 162 3.454465 6 C pz center of mass -------------- x = -0.04361030 y = -0.02465774 z = 0.03929501 moments of inertia (a.u.) ------------------ 1478.605366114226 512.646021909270 420.287462279984 512.646021909270 1521.268874895874 -315.318526026830 420.287462279984 -315.318526026830 2184.915144126624 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.094495 -0.246081 -0.246081 2.586657 1 0 1 0 0.118462 -0.505342 -0.505342 1.129145 1 0 0 1 -1.018473 -0.184392 -0.184392 -0.649689 2 2 0 0 -40.035679 -326.334529 -326.334529 612.633380 2 1 1 0 3.642192 131.686127 131.686127 -259.730062 2 1 0 1 5.539046 108.808448 108.808448 -212.077849 2 0 2 0 -54.009176 -305.859699 -305.859699 557.710223 2 0 1 1 -6.571603 -78.357987 -78.357987 150.144372 2 0 0 2 -46.797874 -134.758115 -134.758115 222.718356 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.260174 0.247478 2.751705 -0.000133 -0.000048 0.000139 2 C -2.866162 2.355696 1.414833 0.000027 0.000255 0.000083 3 O -3.084047 4.403200 2.355614 0.000054 -0.000060 -0.000025 4 C -2.038428 1.998843 -1.313781 0.000023 0.000007 -0.000117 5 C 0.850081 1.901703 -1.502401 0.000104 0.000020 0.000002 6 C 2.134113 -0.191106 0.049137 -0.000134 -0.000153 -0.000198 7 H 1.659468 0.055907 2.041471 0.000106 0.000045 0.000083 8 C 1.079015 -2.763353 -0.748276 -0.000447 0.000073 0.000236 9 O -0.999118 -3.483287 -0.146257 0.000314 0.000052 -0.000102 10 O 2.579415 -4.116871 -2.212849 0.000003 -0.000015 -0.000053 11 N 4.861305 -0.147298 -0.411920 0.000019 -0.000111 -0.000006 12 H -2.815545 -1.247162 1.766496 0.000022 -0.000157 -0.000084 13 H -2.705193 3.637144 -2.357337 -0.000078 0.000047 0.000111 14 H -2.881429 0.307664 -2.124639 0.000071 -0.000003 -0.000092 15 H 1.608312 3.703316 -0.844064 -0.000158 0.000084 -0.000041 16 H 1.398537 1.677134 -3.479503 0.000029 -0.000132 0.000030 17 H 4.158086 -3.162097 -2.342969 0.000096 0.000003 0.000016 18 H 5.851231 -0.613934 1.156226 0.000053 0.000113 0.000004 19 H 5.443740 1.587398 -0.964709 0.000027 -0.000021 0.000014 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.37 | ---------------------------------------- | WALL | 0.01 | 11.39 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 16 -551.61762659 -3.4D-06 0.00033 0.00006 0.00299 0.01406 944.5 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33737 0.00022 2 Stretch 1 12 0.97608 0.00018 3 Stretch 2 3 1.19795 -0.00007 4 Stretch 2 4 1.52067 0.00011 5 Stretch 4 5 1.53265 0.00002 6 Stretch 4 13 1.08676 0.00001 7 Stretch 4 14 1.08813 0.00001 8 Stretch 5 6 1.53697 0.00003 9 Stretch 5 15 1.09146 0.00000 10 Stretch 5 16 1.09223 -0.00001 11 Stretch 6 7 1.09166 0.00006 12 Stretch 6 8 1.53055 -0.00011 13 Stretch 6 11 1.46383 0.00009 14 Stretch 8 9 1.20664 -0.00033 15 Stretch 8 10 1.32063 0.00009 16 Stretch 10 17 0.97872 0.00008 17 Stretch 11 18 1.01193 0.00001 18 Stretch 11 19 1.01154 -0.00002 19 Bend 1 2 3 121.30872 0.00002 20 Bend 1 2 4 116.33380 -0.00002 21 Bend 2 1 12 110.84433 0.00002 22 Bend 2 4 5 110.68764 0.00002 23 Bend 2 4 13 106.85262 -0.00003 24 Bend 2 4 14 111.00677 0.00001 25 Bend 3 2 4 122.31955 0.00001 26 Bend 4 5 6 115.48535 0.00004 27 Bend 4 5 15 108.45420 -0.00006 28 Bend 4 5 16 109.33193 0.00000 29 Bend 5 4 13 108.50931 0.00002 30 Bend 5 4 14 110.83024 -0.00003 31 Bend 5 6 7 109.14233 -0.00000 32 Bend 5 6 8 109.40623 0.00000 33 Bend 5 6 11 109.59710 0.00001 34 Bend 6 5 15 107.23940 0.00003 35 Bend 6 5 16 108.41077 -0.00003 36 Bend 6 8 9 122.71524 0.00006 37 Bend 6 8 10 115.13886 -0.00006 38 Bend 6 11 18 111.70450 0.00003 39 Bend 6 11 19 111.28239 0.00001 40 Bend 7 6 8 106.78729 0.00001 41 Bend 7 6 11 112.70008 -0.00002 42 Bend 8 6 11 109.13381 -0.00000 43 Bend 8 10 17 105.93078 0.00002 44 Bend 9 8 10 122.11574 -0.00000 45 Bend 13 4 14 108.82149 0.00001 46 Bend 15 5 16 107.64374 0.00002 47 Bend 18 11 19 107.50927 -0.00004 48 Torsion 1 2 4 5 -90.35846 -0.00003 49 Torsion 1 2 4 13 151.67500 -0.00004 50 Torsion 1 2 4 14 33.15808 -0.00004 51 Torsion 2 4 5 6 58.40653 -0.00002 52 Torsion 2 4 5 15 -61.93639 -0.00004 53 Torsion 2 4 5 16 -179.04588 -0.00003 54 Torsion 3 2 1 12 -173.38797 -0.00002 55 Torsion 3 2 4 5 87.42732 -0.00001 56 Torsion 3 2 4 13 -30.53922 -0.00003 57 Torsion 3 2 4 14 -149.05614 -0.00002 58 Torsion 4 2 1 12 4.42192 -0.00000 59 Torsion 4 5 6 7 -59.13655 -0.00002 60 Torsion 4 5 6 8 57.37755 -0.00000 61 Torsion 4 5 6 11 177.00166 0.00001 62 Torsion 5 6 8 9 -74.35917 0.00001 63 Torsion 5 6 8 10 103.68040 0.00001 64 Torsion 5 6 11 18 145.19657 -0.00003 65 Torsion 5 6 11 19 25.02669 -0.00001 66 Torsion 6 5 4 13 175.35674 -0.00003 67 Torsion 6 5 4 14 -65.21169 -0.00003 68 Torsion 6 8 10 17 4.62773 0.00002 69 Torsion 7 6 5 15 61.86583 -0.00005 70 Torsion 7 6 5 16 177.82712 -0.00003 71 Torsion 7 6 8 9 43.63734 0.00001 72 Torsion 7 6 8 10 -138.32308 0.00002 73 Torsion 7 6 11 18 23.44512 -0.00002 74 Torsion 7 6 11 19 -96.72476 -0.00000 75 Torsion 8 6 5 15 178.37993 -0.00003 76 Torsion 8 6 5 16 -65.65878 -0.00001 77 Torsion 8 6 11 18 -95.01240 -0.00002 78 Torsion 8 6 11 19 144.81772 -0.00000 79 Torsion 9 8 6 11 165.73201 -0.00001 80 Torsion 9 8 10 17 -177.31971 0.00002 81 Torsion 10 8 6 11 -16.22842 -0.00000 82 Torsion 11 6 5 15 -61.99596 -0.00003 83 Torsion 11 6 5 16 53.96533 -0.00000 84 Torsion 13 4 5 15 55.01382 -0.00005 85 Torsion 13 4 5 16 -62.09567 -0.00004 86 Torsion 14 4 5 15 174.44539 -0.00005 87 Torsion 14 4 5 16 57.33590 -0.00004 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20768E-06 Largest S eigenvalue : 6.20768E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.21D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 933.7 Time prior to 1st pass: 933.7 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176191322 -1.12D+03 3.30D-05 5.89D-05 939.6 d= 0,ls=0.0,diis 2 -551.6176274898 -8.36D-06 9.69D-06 6.82D-06 945.5 d= 0,ls=0.0,diis 3 -551.6176271642 3.26D-07 5.43D-06 1.38D-05 951.4 Total DFT energy = -551.617627164183 One electron energy = -1889.605103577844 Coulomb energy = 836.414213473844 Exchange-Corr. energy = -71.666363380827 Nuclear repulsion energy = 573.239626320644 Numeric. integr. density = 78.000036195271 Total iterative time = 17.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056991D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.263954D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397208 10 O s 219 0.250967 9 O s 252 0.245174 10 O s 190 0.228727 8 C s Vector 12 Occ=2.000000D+00 E=-1.226771D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390549 1 O s 64 0.263113 3 O s 10 0.234724 1 O s 35 0.233380 2 C s 68 0.154503 3 O s Vector 13 Occ=2.000000D+00 E=-1.174890D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403822 9 O s 248 -0.307771 10 O s 223 0.298091 9 O s 252 -0.200814 10 O s Vector 14 Occ=2.000000D+00 E=-1.138945D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395091 3 O s 6 -0.330016 1 O s 68 0.271021 3 O s 10 -0.214287 1 O s Vector 15 Occ=2.000000D+00 E=-1.053039D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419120 11 N s 281 0.227322 11 N s 151 0.223514 6 C s Vector 16 Occ=2.000000D+00 E=-9.240945D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304929 5 C s 93 0.265851 4 C s 277 -0.173996 11 N s Vector 17 Occ=2.000000D+00 E=-8.335211D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288522 6 C s 93 0.263438 4 C s 190 -0.162228 8 C s 277 0.162144 11 N s Vector 18 Occ=2.000000D+00 E=-7.587852D-01 MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298400 5 C s 190 -0.203543 8 C s 93 -0.167341 4 C s 35 -0.163636 2 C s Vector 19 Occ=2.000000D+00 E=-7.216004D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259293 10 O px 190 -0.191444 8 C s 245 0.174476 10 O px 253 0.164916 10 O px 155 0.155665 6 C s Vector 20 Occ=2.000000D+00 E=-6.957042D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285149 1 O py 35 0.250062 2 C s 4 0.191827 1 O py 12 0.175830 1 O py Vector 21 Occ=2.000000D+00 E=-6.435999D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155071 8 C s Vector 22 Occ=2.000000D+00 E=-6.230717D-01 MO Center= 1.4D+00, 5.0D-02, -4.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.168121 11 N pz 362 0.162452 18 H s Vector 23 Occ=2.000000D+00 E=-6.027233D-01 MO Center= 8.8D-01, -3.7D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181669 11 N px 152 0.167636 6 C px Vector 24 Occ=2.000000D+00 E=-5.915814D-01 MO Center= -3.4D-01, 3.7D-01, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177005 2 C s Vector 25 Occ=2.000000D+00 E=-5.772421D-01 MO Center= 1.5D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201778 9 O px 101 0.155415 4 C s 224 0.150661 9 O px Vector 26 Occ=2.000000D+00 E=-5.534214D-01 MO Center= 4.6D-01, -7.2D-01, -1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177037 10 O pz 191 0.172645 8 C px Vector 27 Occ=2.000000D+00 E=-5.423196D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.247202 4 C s 9 -0.186163 1 O pz 66 0.158907 3 O py 159 -0.154301 6 C s 43 -0.153203 2 C s Vector 28 Occ=2.000000D+00 E=-5.317605D-01 MO Center= -5.4D-01, 7.2D-01, 4.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225708 4 C s 159 -0.177772 6 C s 36 -0.161631 2 C px Vector 29 Occ=2.000000D+00 E=-5.221896D-01 MO Center= -2.9D-01, 5.5D-01, 5.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171340 10 O py Vector 30 Occ=2.000000D+00 E=-4.939398D-01 MO Center= -3.9D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.177654 5 C s 159 0.162159 6 C s Vector 31 Occ=2.000000D+00 E=-4.793743D-01 MO Center= -1.5D-01, -2.6D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.247677 6 C s 130 0.235236 5 C s 198 -0.213758 8 C s 250 0.177942 10 O py Vector 32 Occ=2.000000D+00 E=-4.632234D-01 MO Center= 3.2D-02, 4.4D-01, -3.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.174345 8 C s 101 0.150449 4 C s Vector 33 Occ=2.000000D+00 E=-4.484081D-01 MO Center= -1.5D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221110 5 C px 94 0.210027 4 C px 127 -0.182131 5 C px Vector 34 Occ=2.000000D+00 E=-4.303124D-01 MO Center= -7.6D-01, 6.9D-01, 6.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203657 1 O pz 13 0.164238 1 O pz Vector 35 Occ=2.000000D+00 E=-4.176706D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.357652 4 C s 159 -0.336010 6 C s 222 -0.249611 9 O pz 251 0.229125 10 O pz 226 -0.224931 9 O pz 255 0.215210 10 O pz 130 -0.204525 5 C s 218 -0.167057 9 O pz 155 -0.155710 6 C s 247 0.153077 10 O pz Vector 36 Occ=2.000000D+00 E=-3.999107D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.202654 11 N pz 284 0.196838 11 N pz 221 0.195815 9 O py 225 0.188901 9 O py 283 0.158868 11 N py 281 -0.152765 11 N s Vector 37 Occ=2.000000D+00 E=-3.882831D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286622 3 O px 7 0.260867 1 O px 11 0.255663 1 O px 69 -0.251277 3 O px 61 -0.191575 3 O px 3 0.175459 1 O px Vector 38 Occ=2.000000D+00 E=-3.625071D-01 MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222595 9 O py 225 0.220241 9 O py 281 0.184271 11 N s 155 0.170066 6 C s 280 -0.162788 11 N pz 279 -0.160423 11 N py 283 -0.160973 11 N py 284 -0.160733 11 N pz 217 0.152059 9 O py Vector 39 Occ=2.000000D+00 E=-3.476282D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.444555 4 C s 67 -0.343098 3 O pz 71 -0.316356 3 O pz 159 -0.281898 6 C s 63 -0.233217 3 O pz 43 -0.199616 2 C s Vector 40 Occ=0.000000D+00 E=-2.267196D-02 MO Center= 3.3D+00, 4.4D-01, 4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.861028 2 C s 159 1.758782 6 C s 160 1.388148 6 C px 364 -1.188171 18 H s 130 1.128069 5 C s 374 -1.048197 19 H s 198 0.864841 8 C s 344 -0.775435 16 H s 334 -0.703813 15 H s 101 -0.679023 4 C s Vector 41 Occ=0.000000D+00 E=-3.271455D-03 MO Center= 8.7D-01, 9.6D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.476969 4 C s 344 -2.285217 16 H s 198 2.214156 8 C s 314 -1.673138 13 H s 159 -1.403188 6 C s 364 1.217324 18 H s 178 1.131200 7 H s 133 -0.848702 5 C pz 161 0.838470 6 C py 103 0.600620 4 C py Vector 42 Occ=0.000000D+00 E= 5.806356D-03 MO Center= 1.5D+00, 7.4D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.491400 8 C s 334 2.353868 15 H s 161 1.796437 6 C py 130 -1.753307 5 C s 354 -1.439752 17 H s 131 -1.410137 5 C px 133 -1.412914 5 C pz 159 -1.385886 6 C s 43 -1.360684 2 C s 344 -1.317776 16 H s Vector 43 Occ=0.000000D+00 E= 8.058209D-03 MO Center= 6.7D-01, 1.6D-01, -8.3D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.043845 8 C s 178 2.938131 7 H s 374 -1.909653 19 H s 43 -1.891742 2 C s 162 -1.638159 6 C pz 130 1.272390 5 C s 200 -1.213243 8 C py 324 1.111033 14 H s 314 0.978167 13 H s 159 0.957911 6 C s Vector 44 Occ=0.000000D+00 E= 1.936282D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.131430 4 C s 354 2.081380 17 H s 314 -1.859318 13 H s 198 -1.243593 8 C s 159 -1.206206 6 C s 199 -1.004151 8 C px 103 0.799683 4 C py 324 -0.776952 14 H s 43 0.752082 2 C s 131 0.737922 5 C px Vector 45 Occ=0.000000D+00 E= 3.237891D-02 MO Center= -4.7D-01, 6.9D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.255054 6 C s 101 -6.789022 4 C s 130 5.632497 5 C s 198 -5.607253 8 C s 324 3.867990 14 H s 314 -3.003985 13 H s 344 -2.991204 16 H s 103 2.974398 4 C py 374 2.332779 19 H s 131 -2.242714 5 C px Vector 46 Occ=0.000000D+00 E= 3.326468D-02 MO Center= 1.1D+00, 2.4D-01, -2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.393062 4 C s 159 -4.867590 6 C s 178 4.056488 7 H s 160 3.487852 6 C px 344 2.996908 16 H s 314 -2.660683 13 H s 364 -2.160963 18 H s 133 2.083394 5 C pz 43 -1.968879 2 C s 130 -1.714476 5 C s Vector 47 Occ=0.000000D+00 E= 3.625020D-02 MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.781291 4 C s 198 -5.455791 8 C s 43 -3.833555 2 C s 314 3.427560 13 H s 334 3.270654 15 H s 324 -2.745840 14 H s 344 -2.614076 16 H s 130 2.596253 5 C s 103 -2.527657 4 C py 354 2.355226 17 H s Vector 48 Occ=0.000000D+00 E= 4.713827D-02 MO Center= -1.2D-01, -6.8D-02, 1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.570911 2 C s 198 6.145476 8 C s 130 -5.464356 5 C s 101 -5.085614 4 C s 334 4.688567 15 H s 324 4.556485 14 H s 103 3.180667 4 C py 304 -3.095054 12 H s 344 -3.029484 16 H s 161 2.849814 6 C py Vector 49 Occ=0.000000D+00 E= 4.948516D-02 MO Center= -6.6D-01, 5.7D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.856235 4 C s 178 -4.209935 7 H s 131 3.228752 5 C px 344 -3.217100 16 H s 162 3.152131 6 C pz 132 -3.062461 5 C py 334 2.889143 15 H s 102 1.951252 4 C px 133 -1.702824 5 C pz 200 -1.566372 8 C py Vector 50 Occ=0.000000D+00 E= 5.498747D-02 MO Center= -2.3D-01, 5.4D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.449245 2 C s 198 -3.739936 8 C s 285 3.383143 11 N s 334 3.116051 15 H s 160 -2.915241 6 C px 178 -2.686815 7 H s 200 -2.409219 8 C py 131 2.322934 5 C px 132 -2.184853 5 C py 161 -2.152763 6 C py Vector 51 Occ=0.000000D+00 E= 6.715787D-02 MO Center= 1.2D-01, 3.3D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.475543 8 C s 43 -5.680230 2 C s 178 -4.466776 7 H s 159 -3.862173 6 C s 101 3.678475 4 C s 314 -3.503866 13 H s 161 3.474503 6 C py 130 -3.425916 5 C s 334 3.174749 15 H s 364 3.138554 18 H s Vector 52 Occ=0.000000D+00 E= 7.892407D-02 MO Center= 6.7D-01, -1.9D-01, -2.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.532786 11 N s 101 -5.320173 4 C s 131 -3.946426 5 C px 160 -3.490750 6 C px 178 3.065133 7 H s 198 -2.879050 8 C s 324 -2.841822 14 H s 374 2.113568 19 H s 200 -2.020304 8 C py 130 -1.929880 5 C s Vector 53 Occ=0.000000D+00 E= 8.277058D-02 MO Center= -1.1D+00, 2.9D-01, 4.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.109461 4 C s 43 -11.079649 2 C s 130 4.127163 5 C s 46 3.531228 2 C pz 104 3.309051 4 C pz 162 3.305397 6 C pz 200 -3.186097 8 C py 160 -3.164171 6 C px 45 3.116033 2 C py 285 2.667641 11 N s Vector 54 Occ=0.000000D+00 E= 9.070548D-02 MO Center= 6.1D-02, -1.4D-01, -4.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.675798 4 C s 159 -8.380882 6 C s 43 -7.814266 2 C s 160 -7.482331 6 C px 285 6.327589 11 N s 324 3.927916 14 H s 178 3.814554 7 H s 130 -2.909545 5 C s 198 -2.902989 8 C s 46 2.768154 2 C pz Vector 55 Occ=0.000000D+00 E= 9.478770D-02 MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.972153 8 C s 43 9.197610 2 C s 130 -8.185456 5 C s 161 7.921093 6 C py 101 -6.786485 4 C s 104 -5.387005 4 C pz 200 3.718256 8 C py 159 -3.450799 6 C s 199 3.121092 8 C px 324 -2.830064 14 H s Vector 56 Occ=0.000000D+00 E= 9.941580D-02 MO Center= -4.8D-02, 2.7D-01, 2.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.399302 6 C s 101 6.339524 4 C s 43 4.305857 2 C s 130 -3.724119 5 C s 161 -3.720065 6 C py 102 3.099806 4 C px 131 3.093163 5 C px 200 2.736398 8 C py 72 -2.705731 3 O s 44 1.776882 2 C px Vector 57 Occ=0.000000D+00 E= 1.041752D-01 MO Center= -5.3D-01, 1.5D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.368718 4 C s 159 -9.382706 6 C s 131 8.086680 5 C px 162 5.495265 6 C pz 102 4.561261 4 C px 43 -3.645049 2 C s 201 -3.631801 8 C pz 161 -3.599000 6 C py 46 3.134170 2 C pz 178 -2.570026 7 H s Vector 58 Occ=0.000000D+00 E= 1.096857D-01 MO Center= 5.8D-01, 2.1D-01, -9.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.446783 6 C s 130 15.571752 5 C s 198 -14.462496 8 C s 101 -11.745826 4 C s 160 7.935922 6 C px 285 -7.279879 11 N s 162 -5.509000 6 C pz 199 -5.075750 8 C px 102 -4.748507 4 C px 200 -4.285983 8 C py Vector 59 Occ=0.000000D+00 E= 1.184974D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.987866 8 C s 43 10.680097 2 C s 161 4.490827 6 C py 314 -4.237789 13 H s 101 -3.937408 4 C s 132 3.925638 5 C py 334 -3.683100 15 H s 133 -3.640289 5 C pz 344 -3.624855 16 H s 200 3.237607 8 C py Vector 60 Occ=0.000000D+00 E= 1.235245D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.338345 4 C s 159 -16.127542 6 C s 131 8.715555 5 C px 178 7.562204 7 H s 130 -7.022077 5 C s 43 -5.078147 2 C s 162 -3.485490 6 C pz 102 3.447282 4 C px 304 2.563950 12 H s 133 2.499131 5 C pz Vector 61 Occ=0.000000D+00 E= 1.305149D-01 MO Center= 5.5D-01, 3.5D-02, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.207593 2 C s 198 -17.256691 8 C s 104 -8.586224 4 C pz 161 -8.078505 6 C py 159 7.474113 6 C s 131 7.083895 5 C px 101 -5.833255 4 C s 178 -5.667424 7 H s 130 5.120960 5 C s 133 5.016892 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355380D-01 MO Center= -6.5D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.198557 8 C s 130 -8.129455 5 C s 178 6.627625 7 H s 132 5.597576 5 C py 159 -5.543782 6 C s 101 -5.490136 4 C s 161 5.355179 6 C py 334 -4.800822 15 H s 43 4.311105 2 C s 102 4.258700 4 C px Vector 63 Occ=0.000000D+00 E= 1.398472D-01 MO Center= 7.0D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.397550 8 C s 159 24.967223 6 C s 130 18.944338 5 C s 101 -17.589102 4 C s 161 -10.813674 6 C py 162 -9.416614 6 C pz 131 -8.335950 5 C px 285 -7.219530 11 N s 133 6.823061 5 C pz 199 -6.812478 8 C px Vector 64 Occ=0.000000D+00 E= 1.438989D-01 MO Center= 2.7D-02, 1.7D-01, -1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.513745 8 C s 101 21.016308 4 C s 159 -18.315086 6 C s 43 -16.398123 2 C s 130 -11.424299 5 C s 161 7.994191 6 C py 46 6.623457 2 C pz 200 6.595806 8 C py 104 5.484228 4 C pz 344 5.364864 16 H s Vector 65 Occ=0.000000D+00 E= 1.475500D-01 MO Center= -4.5D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.443725 14 H s 103 8.104038 4 C py 101 -7.831020 4 C s 130 -5.597636 5 C s 314 -4.620513 13 H s 43 4.246022 2 C s 199 4.148041 8 C px 344 3.827851 16 H s 162 -3.320702 6 C pz 133 3.079511 5 C pz Vector 66 Occ=0.000000D+00 E= 1.512698D-01 MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.390486 4 C s 43 -7.987605 2 C s 178 -7.948246 7 H s 162 7.659990 6 C pz 132 -6.546502 5 C py 103 6.211752 4 C py 160 6.182285 6 C px 285 -5.620745 11 N s 133 -5.075616 5 C pz 314 -4.841476 13 H s Vector 67 Occ=0.000000D+00 E= 1.616548D-01 MO Center= 1.8D-02, 2.0D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.918486 4 C s 198 8.159711 8 C s 344 7.731763 16 H s 324 -7.108781 14 H s 132 6.939311 5 C py 159 -5.962012 6 C s 133 5.409089 5 C pz 160 5.133571 6 C px 334 -5.093721 15 H s 103 -4.000794 4 C py Vector 68 Occ=0.000000D+00 E= 1.654318D-01 MO Center= -1.7D-01, 4.1D-01, -2.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.891217 2 C s 198 -15.909073 8 C s 102 12.455003 4 C px 161 -9.298614 6 C py 160 8.571418 6 C px 159 -8.366768 6 C s 131 7.367015 5 C px 46 -7.035266 2 C pz 133 5.947682 5 C pz 104 -5.413760 4 C pz Vector 69 Occ=0.000000D+00 E= 1.682130D-01 MO Center= 1.3D+00, -4.7D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.753030 4 C s 159 -18.606615 6 C s 43 -15.698668 2 C s 131 7.624377 5 C px 161 -5.964337 6 C py 102 5.799714 4 C px 198 -5.560912 8 C s 104 4.814614 4 C pz 133 4.350479 5 C pz 46 3.683705 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741293D-01 MO Center= 1.9D-01, 8.5D-01, 9.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.690036 2 C s 130 -23.939141 5 C s 159 -20.811124 6 C s 198 14.995071 8 C s 131 8.935481 5 C px 102 8.421355 4 C px 334 6.904293 15 H s 132 -6.285741 5 C py 324 5.496848 14 H s 103 5.392463 4 C py Vector 71 Occ=0.000000D+00 E= 1.813187D-01 MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.938884 4 C s 43 -19.251812 2 C s 159 -14.325334 6 C s 132 -9.666265 5 C py 104 8.131977 4 C pz 103 7.137524 4 C py 131 6.104328 5 C px 162 6.017301 6 C pz 334 4.992244 15 H s 46 4.467521 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985454D-01 MO Center= 1.8D+00, 6.5D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.846505 4 C s 159 -25.098087 6 C s 131 13.968643 5 C px 130 -11.338440 5 C s 102 9.598286 4 C px 198 6.654851 8 C s 178 5.971604 7 H s 133 3.847625 5 C pz 334 -3.700048 15 H s 132 -3.124745 5 C py Vector 73 Occ=0.000000D+00 E= 2.028098D-01 MO Center= 1.2D+00, 4.2D-01, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.537493 4 C s 159 -32.721343 6 C s 198 20.311936 8 C s 130 -18.084277 5 C s 131 15.033101 5 C px 162 12.111633 6 C pz 43 -9.041891 2 C s 102 8.739549 4 C px 285 6.829267 11 N s 178 -6.586052 7 H s Vector 74 Occ=0.000000D+00 E= 2.131114D-01 MO Center= 1.0D+00, -3.2D-03, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 36.025971 4 C s 43 -28.081153 2 C s 198 -27.040493 8 C s 130 12.271089 5 C s 132 -10.334038 5 C py 161 -10.215536 6 C py 285 9.110611 11 N s 162 8.971805 6 C pz 104 8.455190 4 C pz 131 8.253089 5 C px Vector 75 Occ=0.000000D+00 E= 2.186161D-01 MO Center= 1.0D+00, -2.0D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.915403 8 C s 101 14.166522 4 C s 285 -9.058562 11 N s 160 7.518173 6 C px 162 7.475107 6 C pz 178 -7.312082 7 H s 43 -7.222854 2 C s 155 6.261810 6 C s 200 5.118655 8 C py 159 -4.784943 6 C s Vector 76 Occ=0.000000D+00 E= 2.265391D-01 MO Center= 3.4D-01, 8.8D-02, 2.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.887952 2 C s 161 -6.476463 6 C py 198 -6.277737 8 C s 159 -5.849549 6 C s 101 5.295973 4 C s 162 -4.376859 6 C pz 14 -4.029091 1 O s 131 3.996607 5 C px 102 3.974512 4 C px 199 -3.954749 8 C px Vector 77 Occ=0.000000D+00 E= 2.335022D-01 MO Center= -3.0D-01, -6.6D-01, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.626654 8 C s 130 -10.751718 5 C s 159 -9.054373 6 C s 161 7.539825 6 C py 43 5.520058 2 C s 133 -4.652652 5 C pz 194 -3.695215 8 C s 160 3.420237 6 C px 200 3.191212 8 C py 126 2.591415 5 C s Vector 78 Occ=0.000000D+00 E= 2.420993D-01 MO Center= -1.6D-01, 5.5D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.862963 4 C s 43 14.069898 2 C s 198 10.385859 8 C s 104 -8.388478 4 C pz 130 -8.256933 5 C s 132 7.098545 5 C py 133 6.103471 5 C pz 334 -4.599411 15 H s 343 3.823354 16 H s 344 3.741171 16 H s Vector 79 Occ=0.000000D+00 E= 2.453176D-01 MO Center= -3.6D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.156336 2 C s 101 -11.250744 4 C s 159 5.408938 6 C s 39 5.219853 2 C s 285 5.100589 11 N s 198 -5.027306 8 C s 14 -4.629724 1 O s 194 -4.550726 8 C s 46 -3.074821 2 C pz 227 2.911671 9 O s Vector 80 Occ=0.000000D+00 E= 2.549872D-01 MO Center= -4.5D-01, 3.1D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.656476 8 C s 43 -12.402870 2 C s 161 8.407536 6 C py 285 -5.381724 11 N s 101 4.877497 4 C s 103 4.609088 4 C py 133 -4.508030 5 C pz 131 -4.139554 5 C px 104 3.952333 4 C pz 160 3.649162 6 C px Vector 81 Occ=0.000000D+00 E= 2.624487D-01 MO Center= 9.5D-02, 1.0D+00, -4.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.972237 2 C s 101 -14.169182 4 C s 130 -10.891806 5 C s 131 9.880638 5 C px 104 -9.302312 4 C pz 46 -7.694736 2 C pz 344 -6.551493 16 H s 102 6.412397 4 C px 14 -5.934606 1 O s 44 5.821012 2 C px Vector 82 Occ=0.000000D+00 E= 2.654426D-01 MO Center= 2.7D-01, 4.0D-01, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.920130 6 C s 130 13.714065 5 C s 101 -12.646370 4 C s 198 -10.537973 8 C s 285 -9.217342 11 N s 103 7.691656 4 C py 43 5.668269 2 C s 132 -5.475724 5 C py 126 -5.398132 5 C s 178 -5.102282 7 H s Vector 83 Occ=0.000000D+00 E= 2.728921D-01 MO Center= 9.3D-01, -7.6D-01, -5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.741972 6 C s 285 -10.062851 11 N s 101 -9.405100 4 C s 178 -6.145273 7 H s 131 -5.941316 5 C px 160 5.924034 6 C px 130 5.748296 5 C s 198 4.703423 8 C s 133 -4.187355 5 C pz 161 3.858855 6 C py Vector 84 Occ=0.000000D+00 E= 2.827222D-01 MO Center= 2.7D-01, -6.6D-01, 1.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.903403 4 C s 159 -25.773789 6 C s 43 -19.332768 2 C s 198 16.278501 8 C s 130 -11.341606 5 C s 162 9.026624 6 C pz 104 8.826521 4 C pz 161 8.702855 6 C py 285 6.879840 11 N s 131 6.409176 5 C px Vector 85 Occ=0.000000D+00 E= 2.907452D-01 MO Center= 3.5D-01, -2.5D-01, -5.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.055240 8 C s 159 -24.224111 6 C s 130 -19.212952 5 C s 101 19.111137 4 C s 285 14.117576 11 N s 162 12.320853 6 C pz 160 -10.195022 6 C px 43 -8.482982 2 C s 161 8.120848 6 C py 178 -7.654607 7 H s Vector 86 Occ=0.000000D+00 E= 2.948490D-01 MO Center= -3.3D-01, 7.7D-02, 5.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.298560 4 C s 159 -34.473599 6 C s 198 22.309882 8 C s 130 -18.062066 5 C s 43 -12.384510 2 C s 131 6.861120 5 C px 285 6.791585 11 N s 200 6.239687 8 C py 102 5.662564 4 C px 104 4.595660 4 C pz Vector 87 Occ=0.000000D+00 E= 3.012616D-01 MO Center= -2.4D-01, -4.3D-01, -9.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.316489 4 C s 43 -13.193894 2 C s 160 -7.989221 6 C px 103 7.521989 4 C py 285 7.321767 11 N s 159 -6.047231 6 C s 324 6.049333 14 H s 198 -5.905815 8 C s 132 -5.856286 5 C py 162 5.355896 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077692D-01 MO Center= 4.2D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.924542 11 N s 198 -5.038880 8 C s 200 -4.342712 8 C py 131 -4.252212 5 C px 353 -3.857638 17 H s 101 -3.338949 4 C s 103 -3.237144 4 C py 363 -3.213830 18 H s 159 3.145788 6 C s 43 2.907200 2 C s Vector 89 Occ=0.000000D+00 E= 3.111941D-01 MO Center= -2.4D-01, -6.5D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.899902 4 C s 159 -11.920302 6 C s 198 10.922689 8 C s 160 6.626596 6 C px 285 -6.190513 11 N s 43 -6.089331 2 C s 161 6.025618 6 C py 103 -5.815538 4 C py 130 -5.170993 5 C s 303 4.939015 12 H s Vector 90 Occ=0.000000D+00 E= 3.159317D-01 MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.597121 4 C s 159 -8.798185 6 C s 43 -8.446416 2 C s 160 7.224383 6 C px 198 4.756277 8 C s 130 -4.390630 5 C s 14 3.766377 1 O s 324 -3.725412 14 H s 39 -3.577169 2 C s 194 -3.562801 8 C s Vector 91 Occ=0.000000D+00 E= 3.229310D-01 MO Center= -2.3D-01, -4.1D-01, -1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.002849 4 C s 162 8.608840 6 C pz 198 -7.500090 8 C s 159 -6.924816 6 C s 43 -6.472249 2 C s 324 -4.526777 14 H s 161 -4.466981 6 C py 178 -4.276812 7 H s 256 4.060708 10 O s 103 -3.760067 4 C py Vector 92 Occ=0.000000D+00 E= 3.285591D-01 MO Center= -3.5D-01, 2.6D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 32.939309 4 C s 43 -24.097270 2 C s 159 -15.129354 6 C s 162 9.516447 6 C pz 160 -8.382050 6 C px 198 7.846077 8 C s 303 7.100314 12 H s 131 5.994242 5 C px 104 5.231771 4 C pz 14 -4.559078 1 O s Vector 93 Occ=0.000000D+00 E= 3.319401D-01 MO Center= -1.0D-01, 1.0D+00, 5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.036832 4 C s 43 -10.816605 2 C s 162 -6.295903 6 C pz 178 5.517261 7 H s 130 5.323727 5 C s 159 -5.157699 6 C s 256 -4.971248 10 O s 103 -4.667300 4 C py 39 -4.530952 2 C s 160 4.024296 6 C px Vector 94 Occ=0.000000D+00 E= 3.410517D-01 MO Center= -8.0D-01, -6.0D-01, 3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.643614 8 C s 43 -8.677227 2 C s 161 8.613687 6 C py 103 8.555896 4 C py 314 -6.776227 13 H s 102 -6.657356 4 C px 130 -4.266723 5 C s 201 4.281359 8 C pz 160 -4.242769 6 C px 131 -4.120244 5 C px Vector 95 Occ=0.000000D+00 E= 3.422408D-01 MO Center= -7.5D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.575262 4 C s 159 -18.212451 6 C s 198 16.755699 8 C s 130 -9.102712 5 C s 160 8.021885 6 C px 285 -7.131542 11 N s 161 4.936508 6 C py 102 4.621853 4 C px 256 -4.013561 10 O s 162 3.470254 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565193D-01 MO Center= -7.9D-01, 9.0D-01, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.356110 11 N s 43 7.856958 2 C s 178 6.145627 7 H s 162 -5.842420 6 C pz 46 -5.466614 2 C pz 101 5.270244 4 C s 102 5.167437 4 C px 131 5.180729 5 C px 160 -5.057802 6 C px 227 -4.414448 9 O s Vector 97 Occ=0.000000D+00 E= 3.656005D-01 MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.705435 2 C s 285 12.771548 11 N s 101 -12.654775 4 C s 130 -5.680677 5 C s 160 -5.309761 6 C px 104 -5.049753 4 C pz 103 4.284734 4 C py 303 3.599709 12 H s 353 -3.414529 17 H s 178 -3.272297 7 H s Vector 98 Occ=0.000000D+00 E= 3.773091D-01 MO Center= -6.3D-02, 8.3D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.607622 5 C s 198 -26.434113 8 C s 159 23.586250 6 C s 43 -18.326579 2 C s 101 16.541938 4 C s 161 -9.324347 6 C py 285 -8.416640 11 N s 178 -6.700418 7 H s 46 6.413568 2 C pz 177 -6.393703 7 H s Vector 99 Occ=0.000000D+00 E= 3.840776D-01 MO Center= -3.7D-01, 1.1D+00, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.316631 2 C s 130 -14.024114 5 C s 159 -12.760677 6 C s 198 7.117138 8 C s 72 -7.055343 3 O s 102 5.802198 4 C px 131 5.237652 5 C px 46 -4.949745 2 C pz 285 -4.626392 11 N s 324 4.484405 14 H s Vector 100 Occ=0.000000D+00 E= 3.935241D-01 MO Center= 6.3D-01, -6.1D-01, -8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.317327 4 C s 159 -25.745713 6 C s 256 14.664664 10 O s 198 -13.729029 8 C s 131 12.636919 5 C px 102 10.527986 4 C px 285 10.300771 11 N s 162 9.193781 6 C pz 132 -8.224477 5 C py 130 -7.533045 5 C s Vector 101 Occ=0.000000D+00 E= 4.032913D-01 MO Center= -5.1D-01, -6.7D-01, -5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.306048 4 C s 159 -17.072771 6 C s 285 10.601210 11 N s 130 -10.079749 5 C s 162 8.806415 6 C pz 256 8.198157 10 O s 43 -7.663169 2 C s 132 -6.927168 5 C py 131 6.382507 5 C px 103 5.761888 4 C py Vector 102 Occ=0.000000D+00 E= 4.142868D-01 MO Center= 3.0D-02, -3.2D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.884416 4 C s 159 -21.849248 6 C s 198 -15.590317 8 C s 285 14.726372 11 N s 131 11.628454 5 C px 102 10.203005 4 C px 161 -8.862085 6 C py 14 -8.778508 1 O s 43 8.514779 2 C s 227 7.141082 9 O s Vector 103 Occ=0.000000D+00 E= 4.212236D-01 MO Center= -4.8D-01, -1.7D-01, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.257419 2 C s 101 -21.877398 4 C s 14 -14.944698 1 O s 303 8.786742 12 H s 39 7.603975 2 C s 159 7.335823 6 C s 227 -4.918709 9 O s 45 -4.479316 2 C py 285 -4.212165 11 N s 46 -3.980875 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350587D-01 MO Center= -2.1D-01, 2.7D-01, 7.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.407869 4 C s 159 -11.773686 6 C s 14 -5.745711 1 O s 102 5.015512 4 C px 130 -4.838405 5 C s 285 4.673464 11 N s 126 -4.622533 5 C s 131 4.591221 5 C px 132 -4.581028 5 C py 256 -3.054013 10 O s Vector 105 Occ=0.000000D+00 E= 4.500343D-01 MO Center= 1.7D-01, -4.7D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.940414 4 C s 285 8.330773 11 N s 256 -5.773632 10 O s 162 5.081689 6 C pz 39 4.896165 2 C s 160 -4.763360 6 C px 43 -4.669084 2 C s 303 -4.562104 12 H s 198 4.434661 8 C s 159 -4.408256 6 C s Vector 106 Occ=0.000000D+00 E= 4.651109D-01 MO Center= -5.1D-01, 3.4D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.892836 2 C s 14 -8.136856 1 O s 198 -8.165839 8 C s 285 -6.732330 11 N s 39 6.064541 2 C s 103 5.773763 4 C py 227 5.505451 9 O s 132 -5.290495 5 C py 101 -5.099390 4 C s 160 4.803140 6 C px Vector 107 Occ=0.000000D+00 E= 4.701047D-01 MO Center= -1.7D-01, 3.2D-01, -3.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.798852 8 C s 159 -23.035061 6 C s 130 -20.497119 5 C s 101 12.610782 4 C s 97 10.479326 4 C s 200 8.232470 8 C py 161 7.537191 6 C py 227 -6.572387 9 O s 194 5.683751 8 C s 131 5.401317 5 C px Vector 108 Occ=0.000000D+00 E= 4.762711D-01 MO Center= 9.4D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.297021 8 C s 256 -5.934281 10 O s 194 5.551501 8 C s 126 4.734418 5 C s 155 4.751859 6 C s 200 3.880851 8 C py 161 3.775222 6 C py 227 -3.660971 9 O s 285 -3.561597 11 N s 353 3.456426 17 H s Vector 109 Occ=0.000000D+00 E= 4.958646D-01 MO Center= -8.0D-01, 8.9D-01, 2.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.562967 3 O s 39 -5.495780 2 C s 43 -5.199313 2 C s 155 4.555697 6 C s 101 -4.483196 4 C s 133 -4.497425 5 C pz 103 4.355425 4 C py 41 -3.435960 2 C py 194 -3.433340 8 C s 344 -3.382274 16 H s Vector 110 Occ=0.000000D+00 E= 5.044018D-01 MO Center= -2.5D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.994391 2 C s 155 9.083399 6 C s 194 -7.144454 8 C s 133 -5.731172 5 C pz 39 5.521255 2 C s 14 -5.067617 1 O s 344 -4.305728 16 H s 72 -4.106643 3 O s 131 3.695909 5 C px 162 3.462921 6 C pz center of mass -------------- x = -0.04300972 y = -0.02411400 z = 0.03888440 moments of inertia (a.u.) ------------------ 1479.141159118030 512.905294632208 420.173432517673 512.905294632208 1520.956527619990 -315.596088072643 420.173432517673 -315.596088072643 2184.762553971379 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.091777 -0.268102 -0.268102 2.627981 1 0 1 0 0.117579 -0.524395 -0.524395 1.166370 1 0 0 1 -1.016536 -0.169529 -0.169529 -0.677477 2 2 0 0 -40.033509 -326.200251 -326.200251 612.366992 2 1 1 0 3.635467 131.753119 131.753119 -259.870771 2 1 0 1 5.542673 108.771900 108.771900 -212.001128 2 0 2 0 -54.008088 -305.939733 -305.939733 557.871378 2 0 1 1 -6.568639 -78.429629 -78.429629 150.290620 2 0 0 2 -46.800272 -134.806135 -134.806135 222.811997 Line search: step= 1.00 grad=-2.7D-06 hess= 2.2D-06 energy= -551.617627 mode=accept new step= 1.00 predicted energy= -551.617627 -------- Step 17 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.72324292 0.13235395 1.45718760 2 C 6.0000 -1.51623523 1.24730907 0.74850147 3 O 8.0000 -1.63157814 2.33107885 1.24580022 4 C 6.0000 -1.07904441 1.05718670 -0.69526167 5 C 6.0000 0.44949405 1.00638817 -0.79544225 6 C 6.0000 1.12893893 -0.10110142 0.02565914 7 H 1.0000 0.87755247 0.02918665 1.07985649 8 C 6.0000 0.57145226 -1.46237747 -0.39657838 9 O 8.0000 -0.52844461 -1.84357770 -0.07811788 10 O 8.0000 1.36576137 -2.17846355 -1.17146955 11 N 7.0000 2.57223322 -0.07736477 -0.21806337 12 H 1.0000 -1.48918843 -0.65855064 0.93580438 13 H 1.0000 -1.43264347 1.92288884 -1.24895100 14 H 1.0000 -1.52509529 0.16155972 -1.12286475 15 H 1.0000 0.85111688 1.95965278 -0.44723989 16 H 1.0000 0.73940064 0.88741881 -1.84176193 17 H 1.0000 2.20037417 -1.67240083 -1.24151862 18 H 1.0000 3.09518265 -0.32889284 0.61098673 19 H 1.0000 2.88073636 0.84234452 -0.50484642 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 573.2396263206 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.6279809618 1.1663697348 -0.6774774610 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20768E-06 Largest S eigenvalue : 6.20768E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.21D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 951.6 Time prior to 1st pass: 951.6 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176283408 -1.12D+03 1.27D-06 8.51D-08 957.6 d= 0,ls=0.0,diis 2 -551.6176283493 -8.43D-09 1.23D-06 1.11D-07 963.5 Total DFT energy = -551.617628349271 One electron energy = -1889.606358410617 Coulomb energy = 836.415149329134 Exchange-Corr. energy = -71.666045588432 Nuclear repulsion energy = 573.239626320644 Numeric. integr. density = 78.000036191098 Total iterative time = 11.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056992D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.263958D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397217 10 O s 219 0.250953 9 O s 252 0.245179 10 O s 190 0.228726 8 C s Vector 12 Occ=2.000000D+00 E=-1.226779D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390635 1 O s 64 0.263003 3 O s 10 0.234776 1 O s 35 0.233364 2 C s 68 0.154427 3 O s Vector 13 Occ=2.000000D+00 E=-1.174890D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403832 9 O s 248 -0.307760 10 O s 223 0.298093 9 O s 252 -0.200807 10 O s Vector 14 Occ=2.000000D+00 E=-1.138937D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395149 3 O s 6 -0.329920 1 O s 68 0.271055 3 O s 10 -0.214229 1 O s Vector 15 Occ=2.000000D+00 E=-1.053042D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419120 11 N s 281 0.227320 11 N s 151 0.223518 6 C s Vector 16 Occ=2.000000D+00 E=-9.240998D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304927 5 C s 93 0.265855 4 C s 277 -0.173997 11 N s Vector 17 Occ=2.000000D+00 E=-8.335265D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288521 6 C s 93 0.263437 4 C s 190 -0.162227 8 C s 277 0.162150 11 N s Vector 18 Occ=2.000000D+00 E=-7.587897D-01 MO Center= 2.2D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298403 5 C s 190 -0.203545 8 C s 93 -0.167332 4 C s 35 -0.163639 2 C s Vector 19 Occ=2.000000D+00 E=-7.216046D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259286 10 O px 190 -0.191434 8 C s 245 0.174471 10 O px 253 0.164911 10 O px 155 0.155655 6 C s Vector 20 Occ=2.000000D+00 E=-6.957170D-01 MO Center= -1.3D+00, 2.6D-01, 8.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285158 1 O py 35 0.250036 2 C s 4 0.191834 1 O py 12 0.175834 1 O py Vector 21 Occ=2.000000D+00 E=-6.436049D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155068 8 C s Vector 22 Occ=2.000000D+00 E=-6.230748D-01 MO Center= 1.4D+00, 5.0D-02, -4.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.168114 11 N pz 362 0.162451 18 H s Vector 23 Occ=2.000000D+00 E=-6.027253D-01 MO Center= 8.8D-01, -3.7D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181677 11 N px 152 0.167639 6 C px Vector 24 Occ=2.000000D+00 E=-5.915845D-01 MO Center= -3.4D-01, 3.7D-01, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177006 2 C s Vector 25 Occ=2.000000D+00 E=-5.772448D-01 MO Center= 1.5D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201772 9 O px 101 0.155405 4 C s 224 0.150656 9 O px Vector 26 Occ=2.000000D+00 E=-5.534219D-01 MO Center= 4.6D-01, -7.2D-01, -1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177028 10 O pz 191 0.172655 8 C px Vector 27 Occ=2.000000D+00 E=-5.423187D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.247401 4 C s 9 -0.186197 1 O pz 66 0.158762 3 O py 159 -0.154454 6 C s 43 -0.153277 2 C s Vector 28 Occ=2.000000D+00 E=-5.317580D-01 MO Center= -5.5D-01, 7.2D-01, 4.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225468 4 C s 159 -0.177584 6 C s 36 -0.161669 2 C px Vector 29 Occ=2.000000D+00 E=-5.221871D-01 MO Center= -2.9D-01, 5.5D-01, 5.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171370 10 O py Vector 30 Occ=2.000000D+00 E=-4.939457D-01 MO Center= -3.9D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.177702 5 C s 159 0.162220 6 C s Vector 31 Occ=2.000000D+00 E=-4.793780D-01 MO Center= -1.5D-01, -2.7D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.247655 6 C s 130 0.235208 5 C s 198 -0.213757 8 C s 250 0.177966 10 O py Vector 32 Occ=2.000000D+00 E=-4.632232D-01 MO Center= 3.2D-02, 4.4D-01, -3.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.174294 8 C s 101 0.150473 4 C s Vector 33 Occ=2.000000D+00 E=-4.484142D-01 MO Center= -1.5D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221111 5 C px 94 0.210030 4 C px 127 -0.182135 5 C px Vector 34 Occ=2.000000D+00 E=-4.303186D-01 MO Center= -7.6D-01, 6.9D-01, 5.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203663 1 O pz 13 0.164242 1 O pz Vector 35 Occ=2.000000D+00 E=-4.176717D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.357633 4 C s 159 -0.335989 6 C s 222 -0.249604 9 O pz 251 0.229124 10 O pz 226 -0.224927 9 O pz 255 0.215208 10 O pz 130 -0.204513 5 C s 218 -0.167052 9 O pz 155 -0.155718 6 C s 247 0.153076 10 O pz Vector 36 Occ=2.000000D+00 E=-3.999112D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.202664 11 N pz 284 0.196853 11 N pz 221 0.195811 9 O py 225 0.188899 9 O py 283 0.158838 11 N py 281 -0.152766 11 N s Vector 37 Occ=2.000000D+00 E=-3.882792D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286639 3 O px 7 0.260839 1 O px 11 0.255635 1 O px 69 -0.251294 3 O px 61 -0.191585 3 O px 3 0.175441 1 O px Vector 38 Occ=2.000000D+00 E=-3.625107D-01 MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222595 9 O py 225 0.220239 9 O py 281 0.184272 11 N s 155 0.170086 6 C s 280 -0.162801 11 N pz 279 -0.160411 11 N py 283 -0.160948 11 N py 284 -0.160752 11 N pz 217 0.152058 9 O py Vector 39 Occ=2.000000D+00 E=-3.476104D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.444593 4 C s 67 -0.343113 3 O pz 71 -0.316376 3 O pz 159 -0.281916 6 C s 63 -0.233227 3 O pz 43 -0.199602 2 C s Vector 40 Occ=0.000000D+00 E=-2.267195D-02 MO Center= 3.3D+00, 4.4D-01, 4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.861023 2 C s 159 1.758913 6 C s 160 1.388192 6 C px 364 -1.188255 18 H s 130 1.128049 5 C s 374 -1.048086 19 H s 198 0.864923 8 C s 344 -0.775414 16 H s 334 -0.703660 15 H s 101 -0.679268 4 C s Vector 41 Occ=0.000000D+00 E=-3.271598D-03 MO Center= 8.7D-01, 9.6D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.477227 4 C s 344 -2.285316 16 H s 198 2.214270 8 C s 314 -1.672985 13 H s 159 -1.403318 6 C s 364 1.217246 18 H s 178 1.131269 7 H s 133 -0.848758 5 C pz 161 0.838457 6 C py 103 0.600491 4 C py Vector 42 Occ=0.000000D+00 E= 5.805570D-03 MO Center= 1.5D+00, 7.4D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.491081 8 C s 334 2.353590 15 H s 161 1.796359 6 C py 130 -1.753219 5 C s 354 -1.439599 17 H s 131 -1.410235 5 C px 133 -1.412713 5 C pz 159 -1.385776 6 C s 43 -1.360761 2 C s 344 -1.317354 16 H s Vector 43 Occ=0.000000D+00 E= 8.057142D-03 MO Center= 6.7D-01, 1.6D-01, -8.3D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.044079 8 C s 178 2.938111 7 H s 374 -1.909586 19 H s 43 -1.891722 2 C s 162 -1.638134 6 C pz 130 1.272601 5 C s 200 -1.213310 8 C py 324 1.111133 14 H s 314 0.977907 13 H s 159 0.958064 6 C s Vector 44 Occ=0.000000D+00 E= 1.936107D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.131333 4 C s 354 2.081558 17 H s 314 -1.859162 13 H s 198 -1.243778 8 C s 159 -1.206048 6 C s 199 -1.004162 8 C px 103 0.799663 4 C py 324 -0.776913 14 H s 43 0.752386 2 C s 131 0.738153 5 C px Vector 45 Occ=0.000000D+00 E= 3.237793D-02 MO Center= -4.7D-01, 6.9D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.255967 6 C s 101 -6.790586 4 C s 130 5.632648 5 C s 198 -5.606847 8 C s 324 3.868034 14 H s 314 -3.003593 13 H s 344 -2.991903 16 H s 103 2.974315 4 C py 374 2.332904 19 H s 131 -2.242944 5 C px Vector 46 Occ=0.000000D+00 E= 3.326390D-02 MO Center= 1.1D+00, 2.4D-01, -2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.392746 4 C s 159 -4.865748 6 C s 178 4.056076 7 H s 160 3.487422 6 C px 344 2.995815 16 H s 314 -2.660812 13 H s 364 -2.161594 18 H s 133 2.082872 5 C pz 43 -1.970102 2 C s 130 -1.712588 5 C s Vector 47 Occ=0.000000D+00 E= 3.624987D-02 MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.779582 4 C s 198 -5.456339 8 C s 43 -3.833662 2 C s 314 3.428189 13 H s 334 3.270537 15 H s 324 -2.745812 14 H s 344 -2.614590 16 H s 130 2.597046 5 C s 103 -2.527882 4 C py 354 2.355215 17 H s Vector 48 Occ=0.000000D+00 E= 4.713721D-02 MO Center= -1.2D-01, -6.8D-02, 1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.570375 2 C s 198 6.145499 8 C s 130 -5.464722 5 C s 101 -5.087786 4 C s 334 4.686941 15 H s 324 4.555772 14 H s 103 3.179688 4 C py 304 -3.096001 12 H s 344 -3.027550 16 H s 161 2.849646 6 C py Vector 49 Occ=0.000000D+00 E= 4.948523D-02 MO Center= -6.6D-01, 5.7D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.852767 4 C s 178 -4.211274 7 H s 131 3.228928 5 C px 344 -3.219069 16 H s 162 3.153229 6 C pz 132 -3.064043 5 C py 334 2.892327 15 H s 102 1.951749 4 C px 133 -1.704614 5 C pz 200 -1.565255 8 C py Vector 50 Occ=0.000000D+00 E= 5.498717D-02 MO Center= -2.3D-01, 5.4D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.448888 2 C s 198 -3.740207 8 C s 285 3.383049 11 N s 334 3.115593 15 H s 160 -2.915055 6 C px 178 -2.686717 7 H s 200 -2.409384 8 C py 131 2.322960 5 C px 132 -2.184701 5 C py 161 -2.153008 6 C py Vector 51 Occ=0.000000D+00 E= 6.715742D-02 MO Center= 1.2D-01, 3.3D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.476234 8 C s 43 -5.679392 2 C s 178 -4.466693 7 H s 159 -3.862767 6 C s 101 3.678346 4 C s 314 -3.503793 13 H s 161 3.474773 6 C py 130 -3.426678 5 C s 334 3.175022 15 H s 364 3.138507 18 H s Vector 52 Occ=0.000000D+00 E= 7.892340D-02 MO Center= 6.7D-01, -1.9D-01, -2.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.532688 11 N s 101 -5.319615 4 C s 131 -3.946224 5 C px 160 -3.490792 6 C px 178 3.065024 7 H s 198 -2.879681 8 C s 324 -2.842061 14 H s 374 2.113442 19 H s 200 -2.020639 8 C py 130 -1.929130 5 C s Vector 53 Occ=0.000000D+00 E= 8.277097D-02 MO Center= -1.1D+00, 2.9D-01, 4.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.109523 4 C s 43 -11.080954 2 C s 130 4.127860 5 C s 46 3.531630 2 C pz 104 3.309302 4 C pz 162 3.305299 6 C pz 200 -3.185980 8 C py 160 -3.164118 6 C px 45 3.115934 2 C py 285 2.667085 11 N s Vector 54 Occ=0.000000D+00 E= 9.070465D-02 MO Center= 6.2D-02, -1.4D-01, -4.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.675533 4 C s 159 -8.381341 6 C s 43 -7.813683 2 C s 160 -7.482460 6 C px 285 6.328030 11 N s 324 3.928084 14 H s 178 3.814732 7 H s 130 -2.910164 5 C s 198 -2.903033 8 C s 46 2.767938 2 C pz Vector 55 Occ=0.000000D+00 E= 9.478677D-02 MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.972759 8 C s 43 9.198642 2 C s 130 -8.186564 5 C s 161 7.920567 6 C py 101 -6.785539 4 C s 104 -5.387074 4 C pz 200 3.718888 8 C py 159 -3.452316 6 C s 199 3.121034 8 C px 324 -2.829628 14 H s Vector 56 Occ=0.000000D+00 E= 9.941552D-02 MO Center= -4.8D-02, 2.7D-01, 2.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.401818 6 C s 101 6.345983 4 C s 43 4.301860 2 C s 130 -3.723716 5 C s 161 -3.721840 6 C py 102 3.100819 4 C px 131 3.095126 5 C px 200 2.736213 8 C py 72 -2.705576 3 O s 44 1.776122 2 C px Vector 57 Occ=0.000000D+00 E= 1.041751D-01 MO Center= -5.3D-01, 1.5D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.367895 4 C s 159 -9.383122 6 C s 131 8.086713 5 C px 162 5.496103 6 C pz 102 4.561242 4 C px 43 -3.645131 2 C s 201 -3.632331 8 C pz 161 -3.598404 6 C py 46 3.133675 2 C pz 178 -2.570229 7 H s Vector 58 Occ=0.000000D+00 E= 1.096855D-01 MO Center= 5.8D-01, 2.1D-01, -9.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.444210 6 C s 130 15.571170 5 C s 198 -14.462845 8 C s 101 -11.741491 4 C s 160 7.936236 6 C px 285 -7.279714 11 N s 162 -5.508474 6 C pz 199 -5.075535 8 C px 102 -4.747387 4 C px 200 -4.285823 8 C py Vector 59 Occ=0.000000D+00 E= 1.184966D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.987254 8 C s 43 10.679909 2 C s 161 4.490738 6 C py 314 -4.237235 13 H s 101 -3.937464 4 C s 132 3.925709 5 C py 334 -3.683192 15 H s 133 -3.640369 5 C pz 344 -3.624841 16 H s 200 3.237413 8 C py Vector 60 Occ=0.000000D+00 E= 1.235233D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.336707 4 C s 159 -16.126021 6 C s 131 8.714625 5 C px 178 7.562921 7 H s 130 -7.021175 5 C s 43 -5.078275 2 C s 162 -3.486261 6 C pz 102 3.446947 4 C px 304 2.563852 12 H s 133 2.499113 5 C pz Vector 61 Occ=0.000000D+00 E= 1.305136D-01 MO Center= 5.5D-01, 3.5D-02, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.207037 2 C s 198 -17.258482 8 C s 104 -8.586456 4 C pz 161 -8.078926 6 C py 159 7.476285 6 C s 131 7.083406 5 C px 101 -5.834783 4 C s 178 -5.667359 7 H s 130 5.122606 5 C s 133 5.017008 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355381D-01 MO Center= -6.5D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.196255 8 C s 130 -8.127241 5 C s 178 6.627234 7 H s 132 5.596989 5 C py 159 -5.541049 6 C s 101 -5.491258 4 C s 161 5.354108 6 C py 334 -4.800115 15 H s 43 4.311443 2 C s 102 4.257990 4 C px Vector 63 Occ=0.000000D+00 E= 1.398475D-01 MO Center= 7.0D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.398702 8 C s 159 24.969985 6 C s 130 18.945952 5 C s 101 -17.591592 4 C s 161 -10.813690 6 C py 162 -9.416488 6 C pz 131 -8.337167 5 C px 285 -7.219442 11 N s 133 6.821744 5 C pz 199 -6.811851 8 C px Vector 64 Occ=0.000000D+00 E= 1.438979D-01 MO Center= 2.7D-02, 1.7D-01, -1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.511283 8 C s 101 21.013942 4 C s 159 -18.313630 6 C s 43 -16.396468 2 C s 130 -11.423699 5 C s 161 7.992961 6 C py 46 6.623194 2 C pz 200 6.595102 8 C py 104 5.483365 4 C pz 344 5.365643 16 H s Vector 65 Occ=0.000000D+00 E= 1.475497D-01 MO Center= -4.5D-01, 5.9D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.445170 14 H s 103 8.105219 4 C py 101 -7.835703 4 C s 130 -5.597385 5 C s 314 -4.621614 13 H s 43 4.248685 2 C s 199 4.148191 8 C px 344 3.826098 16 H s 162 -3.320047 6 C pz 133 3.077638 5 C pz Vector 66 Occ=0.000000D+00 E= 1.512699D-01 MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.391181 4 C s 43 -7.988875 2 C s 178 -7.948613 7 H s 162 7.660320 6 C pz 132 -6.546230 5 C py 103 6.210077 4 C py 160 6.182610 6 C px 285 -5.620989 11 N s 133 -5.075962 5 C pz 314 -4.840396 13 H s Vector 67 Occ=0.000000D+00 E= 1.616539D-01 MO Center= 1.8D-02, 2.0D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.916641 4 C s 198 8.155535 8 C s 344 7.732009 16 H s 324 -7.108673 14 H s 132 6.938852 5 C py 159 -5.963125 6 C s 133 5.410582 5 C pz 160 5.134857 6 C px 334 -5.094345 15 H s 103 -4.001399 4 C py Vector 68 Occ=0.000000D+00 E= 1.654302D-01 MO Center= -1.7D-01, 4.1D-01, -2.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.895850 2 C s 198 -15.912785 8 C s 102 12.454673 4 C px 161 -9.298187 6 C py 160 8.569826 6 C px 159 -8.360360 6 C s 131 7.366107 5 C px 46 -7.036232 2 C pz 133 5.945863 5 C pz 104 -5.414633 4 C pz Vector 69 Occ=0.000000D+00 E= 1.682103D-01 MO Center= 1.3D+00, -4.7D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.752466 4 C s 159 -18.608780 6 C s 43 -15.691766 2 C s 131 7.626171 5 C px 161 -5.966318 6 C py 102 5.802313 4 C px 198 -5.562557 8 C s 104 4.812535 4 C pz 133 4.352767 5 C pz 46 3.681889 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741282D-01 MO Center= 1.9D-01, 8.5D-01, 9.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.691521 2 C s 130 -23.937456 5 C s 159 -20.807787 6 C s 198 14.993445 8 C s 131 8.934043 5 C px 102 8.420584 4 C px 334 6.903305 15 H s 132 -6.283878 5 C py 324 5.495601 14 H s 103 5.390345 4 C py Vector 71 Occ=0.000000D+00 E= 1.813182D-01 MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.942337 4 C s 43 -19.245912 2 C s 159 -14.333549 6 C s 132 -9.667630 5 C py 104 8.130921 4 C pz 103 7.138925 4 C py 131 6.107553 5 C px 162 6.018038 6 C pz 334 4.993412 15 H s 46 4.466339 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985441D-01 MO Center= 1.8D+00, 6.5D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.830982 4 C s 159 -25.087362 6 C s 131 13.963366 5 C px 130 -11.333635 5 C s 102 9.595197 4 C px 198 6.650544 8 C s 178 5.973553 7 H s 133 3.847513 5 C pz 334 -3.700786 15 H s 132 -3.122344 5 C py Vector 73 Occ=0.000000D+00 E= 2.028093D-01 MO Center= 1.2D+00, 4.2D-01, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.540541 4 C s 159 -32.727068 6 C s 198 20.312935 8 C s 130 -18.088275 5 C s 131 15.036241 5 C px 162 12.110110 6 C pz 43 -9.038210 2 C s 102 8.742274 4 C px 285 6.829537 11 N s 178 -6.583753 7 H s Vector 74 Occ=0.000000D+00 E= 2.131091D-01 MO Center= 1.0D+00, -3.1D-03, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 36.030680 4 C s 43 -28.084474 2 C s 198 -27.037510 8 C s 130 12.270220 5 C s 132 -10.334456 5 C py 161 -10.214404 6 C py 285 9.110143 11 N s 162 8.972837 6 C pz 104 8.455692 4 C pz 131 8.254377 5 C px Vector 75 Occ=0.000000D+00 E= 2.186143D-01 MO Center= 1.0D+00, -2.0D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.916939 8 C s 101 14.169144 4 C s 285 -9.057785 11 N s 160 7.518470 6 C px 162 7.474595 6 C pz 178 -7.311700 7 H s 43 -7.220759 2 C s 155 6.261156 6 C s 200 5.119213 8 C py 159 -4.788145 6 C s Vector 76 Occ=0.000000D+00 E= 2.265367D-01 MO Center= 3.4D-01, 8.8D-02, 2.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.887424 2 C s 161 -6.476611 6 C py 198 -6.282116 8 C s 159 -5.849983 6 C s 101 5.295460 4 C s 162 -4.377952 6 C pz 14 -4.029313 1 O s 131 3.995789 5 C px 102 3.974683 4 C px 199 -3.954976 8 C px Vector 77 Occ=0.000000D+00 E= 2.334973D-01 MO Center= -3.0D-01, -6.6D-01, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.629459 8 C s 130 -10.753693 5 C s 159 -9.054938 6 C s 161 7.540778 6 C py 43 5.521935 2 C s 133 -4.651979 5 C pz 194 -3.695275 8 C s 160 3.420218 6 C px 200 3.191888 8 C py 126 2.591581 5 C s Vector 78 Occ=0.000000D+00 E= 2.420964D-01 MO Center= -1.6D-01, 5.5D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.863217 4 C s 43 14.072724 2 C s 198 10.384873 8 C s 104 -8.389390 4 C pz 130 -8.257451 5 C s 132 7.098031 5 C py 133 6.104029 5 C pz 334 -4.599362 15 H s 343 3.823467 16 H s 344 3.740948 16 H s Vector 79 Occ=0.000000D+00 E= 2.453150D-01 MO Center= -3.6D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.157425 2 C s 101 -11.253783 4 C s 159 5.409534 6 C s 39 5.219629 2 C s 285 5.100508 11 N s 198 -5.025266 8 C s 14 -4.629640 1 O s 194 -4.550899 8 C s 46 -3.075092 2 C pz 227 2.911676 9 O s Vector 80 Occ=0.000000D+00 E= 2.549843D-01 MO Center= -4.5D-01, 3.1D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.656689 8 C s 43 -12.403530 2 C s 161 8.407655 6 C py 285 -5.381770 11 N s 101 4.877786 4 C s 103 4.609072 4 C py 133 -4.507398 5 C pz 131 -4.139259 5 C px 104 3.952143 4 C pz 160 3.649000 6 C px Vector 81 Occ=0.000000D+00 E= 2.624460D-01 MO Center= 9.5D-02, 1.0D+00, -4.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.971476 2 C s 101 -14.166440 4 C s 130 -10.891767 5 C s 131 9.881456 5 C px 104 -9.301747 4 C pz 46 -7.694595 2 C pz 344 -6.551874 16 H s 102 6.412712 4 C px 14 -5.934696 1 O s 44 5.821048 2 C px Vector 82 Occ=0.000000D+00 E= 2.654404D-01 MO Center= 2.7D-01, 4.0D-01, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.921540 6 C s 130 13.715122 5 C s 101 -12.647176 4 C s 198 -10.538468 8 C s 285 -9.217344 11 N s 103 7.691711 4 C py 43 5.666757 2 C s 132 -5.475322 5 C py 126 -5.398265 5 C s 178 -5.102235 7 H s Vector 83 Occ=0.000000D+00 E= 2.728904D-01 MO Center= 9.3D-01, -7.6D-01, -5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.742981 6 C s 285 -10.063555 11 N s 101 -9.406858 4 C s 178 -6.145137 7 H s 131 -5.941401 5 C px 160 5.924673 6 C px 130 5.748424 5 C s 198 4.703540 8 C s 133 -4.187416 5 C pz 161 3.858905 6 C py Vector 84 Occ=0.000000D+00 E= 2.827205D-01 MO Center= 2.7D-01, -6.6D-01, 1.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.903116 4 C s 159 -25.773004 6 C s 43 -19.334446 2 C s 198 16.279016 8 C s 130 -11.340958 5 C s 162 9.027072 6 C pz 104 8.826938 4 C pz 161 8.703054 6 C py 285 6.880335 11 N s 131 6.408260 5 C px Vector 85 Occ=0.000000D+00 E= 2.907434D-01 MO Center= 3.5D-01, -2.5D-01, -5.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 30.058750 8 C s 159 -24.227669 6 C s 130 -19.214596 5 C s 101 19.116081 4 C s 285 14.117323 11 N s 162 12.320707 6 C pz 160 -10.194337 6 C px 43 -8.485509 2 C s 161 8.121504 6 C py 178 -7.653965 7 H s Vector 86 Occ=0.000000D+00 E= 2.948482D-01 MO Center= -3.3D-01, 7.7D-02, 5.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.297249 4 C s 159 -34.469760 6 C s 198 22.303337 8 C s 130 -18.057975 5 C s 43 -12.385047 2 C s 131 6.861346 5 C px 285 6.789358 11 N s 200 6.238334 8 C py 102 5.662494 4 C px 104 4.595661 4 C pz Vector 87 Occ=0.000000D+00 E= 3.012593D-01 MO Center= -2.4D-01, -4.3D-01, -9.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.316038 4 C s 43 -13.193582 2 C s 160 -7.989771 6 C px 103 7.521822 4 C py 285 7.321523 11 N s 159 -6.047583 6 C s 324 6.049380 14 H s 198 -5.904601 8 C s 132 -5.856188 5 C py 162 5.356683 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077678D-01 MO Center= 4.2D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.927036 11 N s 198 -5.038797 8 C s 200 -4.342924 8 C py 131 -4.250536 5 C px 353 -3.857794 17 H s 101 -3.334771 4 C s 103 -3.236489 4 C py 363 -3.213950 18 H s 159 3.142935 6 C s 43 2.906609 2 C s Vector 89 Occ=0.000000D+00 E= 3.111919D-01 MO Center= -2.4D-01, -6.5D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.902761 4 C s 159 -11.922896 6 C s 198 10.924480 8 C s 160 6.628480 6 C px 285 -6.189536 11 N s 43 -6.089963 2 C s 161 6.025793 6 C py 103 -5.816283 4 C py 130 -5.172655 5 C s 303 4.939266 12 H s Vector 90 Occ=0.000000D+00 E= 3.159303D-01 MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.601182 4 C s 159 -8.799056 6 C s 43 -8.447516 2 C s 160 7.222596 6 C px 198 4.754291 8 C s 130 -4.390098 5 C s 14 3.766786 1 O s 324 -3.726178 14 H s 39 -3.577704 2 C s 194 -3.562772 8 C s Vector 91 Occ=0.000000D+00 E= 3.229303D-01 MO Center= -2.3D-01, -4.1D-01, -1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.002530 4 C s 162 8.612590 6 C pz 198 -7.497759 8 C s 159 -6.924307 6 C s 43 -6.474558 2 C s 324 -4.526585 14 H s 161 -4.465131 6 C py 178 -4.279173 7 H s 256 4.062222 10 O s 103 -3.759243 4 C py Vector 92 Occ=0.000000D+00 E= 3.285583D-01 MO Center= -3.5D-01, 2.6D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 32.936785 4 C s 43 -24.095240 2 C s 159 -15.127687 6 C s 162 9.513525 6 C pz 160 -8.382334 6 C px 198 7.845650 8 C s 303 7.100538 12 H s 131 5.994573 5 C px 104 5.231427 4 C pz 14 -4.559527 1 O s Vector 93 Occ=0.000000D+00 E= 3.319403D-01 MO Center= -1.0D-01, 1.0D+00, 5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.031938 4 C s 43 -10.813233 2 C s 162 -6.295661 6 C pz 178 5.516420 7 H s 130 5.325213 5 C s 159 -5.154354 6 C s 256 -4.970943 10 O s 103 -4.668064 4 C py 39 -4.532095 2 C s 160 4.024769 6 C px Vector 94 Occ=0.000000D+00 E= 3.410491D-01 MO Center= -8.0D-01, -6.0D-01, 3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.637091 8 C s 43 -8.676057 2 C s 161 8.611796 6 C py 103 8.554681 4 C py 314 -6.775412 13 H s 102 -6.659022 4 C px 130 -4.263484 5 C s 201 4.281150 8 C pz 160 -4.246516 6 C px 131 -4.121215 5 C px Vector 95 Occ=0.000000D+00 E= 3.422379D-01 MO Center= -7.5D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.577919 4 C s 159 -18.213703 6 C s 198 16.761274 8 C s 130 -9.103265 5 C s 160 8.019840 6 C px 285 -7.130955 11 N s 161 4.939815 6 C py 102 4.619143 4 C px 256 -4.013955 10 O s 162 3.470250 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565200D-01 MO Center= -7.9D-01, 9.0D-01, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.354783 11 N s 43 7.855971 2 C s 178 6.145884 7 H s 162 -5.842958 6 C pz 46 -5.466298 2 C pz 101 5.270407 4 C s 102 5.167170 4 C px 131 5.180295 5 C px 160 -5.057221 6 C px 227 -4.414775 9 O s Vector 97 Occ=0.000000D+00 E= 3.655979D-01 MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.705936 2 C s 285 12.771753 11 N s 101 -12.652648 4 C s 130 -5.680961 5 C s 160 -5.309874 6 C px 104 -5.049754 4 C pz 103 4.285166 4 C py 303 3.599767 12 H s 353 -3.414406 17 H s 178 -3.272224 7 H s Vector 98 Occ=0.000000D+00 E= 3.773091D-01 MO Center= -6.3D-02, 8.3D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.610977 5 C s 198 -26.436511 8 C s 159 23.588570 6 C s 43 -18.332828 2 C s 101 16.544004 4 C s 161 -9.324456 6 C py 285 -8.414957 11 N s 178 -6.700134 7 H s 46 6.415165 2 C pz 177 -6.393900 7 H s Vector 99 Occ=0.000000D+00 E= 3.840785D-01 MO Center= -3.7D-01, 1.1D+00, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.311232 2 C s 130 -14.015689 5 C s 159 -12.755832 6 C s 198 7.109293 8 C s 72 -7.055567 3 O s 102 5.801715 4 C px 131 5.238064 5 C px 46 -4.947892 2 C pz 285 -4.627348 11 N s 324 4.483962 14 H s Vector 100 Occ=0.000000D+00 E= 3.935221D-01 MO Center= 6.3D-01, -6.1D-01, -8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.314938 4 C s 159 -25.744318 6 C s 256 14.663728 10 O s 198 -13.728071 8 C s 131 12.636144 5 C px 102 10.527258 4 C px 285 10.300826 11 N s 162 9.192870 6 C pz 132 -8.223846 5 C py 130 -7.532733 5 C s Vector 101 Occ=0.000000D+00 E= 4.032896D-01 MO Center= -5.1D-01, -6.7D-01, -5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.308999 4 C s 159 -17.076660 6 C s 285 10.602073 11 N s 130 -10.082530 5 C s 162 8.807068 6 C pz 256 8.199289 10 O s 43 -7.662411 2 C s 132 -6.927430 5 C py 131 6.383740 5 C px 103 5.761685 4 C py Vector 102 Occ=0.000000D+00 E= 4.142839D-01 MO Center= 3.0D-02, -3.2D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.883378 4 C s 159 -21.848174 6 C s 198 -15.591325 8 C s 285 14.725858 11 N s 131 11.628317 5 C px 102 10.203049 4 C px 161 -8.862528 6 C py 14 -8.779067 1 O s 43 8.515998 2 C s 227 7.140774 9 O s Vector 103 Occ=0.000000D+00 E= 4.212197D-01 MO Center= -4.8D-01, -1.7D-01, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.257060 2 C s 101 -21.880866 4 C s 14 -14.943864 1 O s 303 8.786489 12 H s 39 7.603735 2 C s 159 7.338250 6 C s 227 -4.919187 9 O s 45 -4.479191 2 C py 285 -4.213544 11 N s 46 -3.980606 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350554D-01 MO Center= -2.1D-01, 2.7D-01, 7.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.409301 4 C s 159 -11.775369 6 C s 14 -5.746359 1 O s 102 5.016342 4 C px 130 -4.839386 5 C s 285 4.673109 11 N s 126 -4.622559 5 C s 131 4.592035 5 C px 132 -4.581169 5 C py 256 -3.053631 10 O s Vector 105 Occ=0.000000D+00 E= 4.500301D-01 MO Center= 1.7D-01, -4.7D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.940533 4 C s 285 8.331286 11 N s 256 -5.773901 10 O s 162 5.081744 6 C pz 39 4.896088 2 C s 160 -4.763663 6 C px 43 -4.668907 2 C s 303 -4.561825 12 H s 198 4.435750 8 C s 159 -4.409141 6 C s Vector 106 Occ=0.000000D+00 E= 4.651081D-01 MO Center= -5.1D-01, 3.4D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.893757 2 C s 14 -8.136693 1 O s 198 -8.168111 8 C s 285 -6.732074 11 N s 39 6.064939 2 C s 103 5.773715 4 C py 227 5.505997 9 O s 132 -5.290826 5 C py 101 -5.100385 4 C s 160 4.802993 6 C px Vector 107 Occ=0.000000D+00 E= 4.701015D-01 MO Center= -1.7D-01, 3.2D-01, -3.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.799741 8 C s 159 -23.035168 6 C s 130 -20.497415 5 C s 101 12.610497 4 C s 97 10.479241 4 C s 200 8.232709 8 C py 161 7.537396 6 C py 227 -6.572404 9 O s 194 5.684087 8 C s 131 5.401551 5 C px Vector 108 Occ=0.000000D+00 E= 4.762692D-01 MO Center= 9.4D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.293557 8 C s 256 -5.933851 10 O s 194 5.551119 8 C s 126 4.734544 5 C s 155 4.751829 6 C s 200 3.879997 8 C py 161 3.774352 6 C py 227 -3.660302 9 O s 285 -3.560883 11 N s 353 3.456246 17 H s Vector 109 Occ=0.000000D+00 E= 4.958635D-01 MO Center= -8.0D-01, 8.9D-01, 2.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.562076 3 O s 39 -5.494305 2 C s 43 -5.196316 2 C s 155 4.557978 6 C s 101 -4.482163 4 C s 133 -4.497960 5 C pz 103 4.355131 4 C py 41 -3.436086 2 C py 194 -3.434080 8 C s 344 -3.382822 16 H s Vector 110 Occ=0.000000D+00 E= 5.044006D-01 MO Center= -2.5D-02, 1.0D+00, -4.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.994636 2 C s 155 9.082514 6 C s 194 -7.144065 8 C s 133 -5.730311 5 C pz 39 5.522369 2 C s 14 -5.067398 1 O s 344 -4.305135 16 H s 72 -4.108149 3 O s 131 3.695989 5 C px 162 3.462482 6 C pz center of mass -------------- x = -0.04300972 y = -0.02411400 z = 0.03888440 moments of inertia (a.u.) ------------------ 1479.141159118030 512.905294632208 420.173432517673 512.905294632208 1520.956527619990 -315.596088072643 420.173432517673 -315.596088072643 2184.762553971379 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.091766 -0.268107 -0.268107 2.627981 1 0 1 0 0.117841 -0.524265 -0.524265 1.166370 1 0 0 1 -1.016531 -0.169527 -0.169527 -0.677477 2 2 0 0 -40.033384 -326.200188 -326.200188 612.366992 2 1 1 0 3.634947 131.752859 131.752859 -259.870771 2 1 0 1 5.542368 108.771748 108.771748 -212.001128 2 0 2 0 -54.006446 -305.938912 -305.938912 557.871378 2 0 1 1 -6.568063 -78.429341 -78.429341 150.290620 2 0 0 2 -46.800002 -134.805999 -134.805999 222.811997 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.256457 0.250113 2.753685 -0.000023 0.000025 -0.000009 2 C -2.865269 2.357072 1.414463 0.000020 -0.000148 -0.000054 3 O -3.083236 4.405100 2.354221 0.000050 -0.000004 0.000075 4 C -2.039098 1.997793 -1.313854 0.000021 -0.000061 -0.000014 5 C 0.849421 1.901798 -1.503168 0.000102 0.000152 0.000038 6 C 2.133385 -0.191054 0.048489 -0.000287 -0.000152 -0.000101 7 H 1.658334 0.055155 2.040633 0.000152 0.000016 0.000016 8 C 1.079888 -2.763493 -0.749424 -0.000014 0.000166 0.000146 9 O -0.998616 -3.483857 -0.147621 -0.000043 -0.000026 -0.000027 10 O 2.580915 -4.116699 -2.213756 0.000122 0.000010 -0.000058 11 N 4.860816 -0.146198 -0.412080 0.000071 -0.000121 -0.000056 12 H -2.814158 -1.244480 1.768414 -0.000039 0.000108 0.000000 13 H -2.707304 3.633733 -2.360175 -0.000084 -0.000002 0.000055 14 H -2.882012 0.305304 -2.121907 0.000033 0.000042 -0.000060 15 H 1.608378 3.703207 -0.845161 -0.000094 0.000055 -0.000040 16 H 1.397265 1.676978 -3.480425 0.000010 -0.000124 0.000014 17 H 4.158104 -3.160379 -2.346130 -0.000022 -0.000040 0.000023 18 H 5.849047 -0.621517 1.154598 0.000009 0.000098 0.000008 19 H 5.443802 1.591800 -0.954021 0.000016 0.000006 0.000042 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.38 | ---------------------------------------- | WALL | 0.01 | 11.41 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 17 -551.61762835 -1.8D-06 0.00013 0.00003 0.00235 0.01070 987.7 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33724 -0.00011 2 Stretch 1 12 0.97578 -0.00010 3 Stretch 2 3 1.19798 0.00002 4 Stretch 2 4 1.52044 0.00000 5 Stretch 4 5 1.53266 0.00002 6 Stretch 4 13 1.08676 -0.00000 7 Stretch 4 14 1.08810 -0.00003 8 Stretch 5 6 1.53701 0.00004 9 Stretch 5 15 1.09145 0.00000 10 Stretch 5 16 1.09224 0.00000 11 Stretch 6 7 1.09156 -0.00002 12 Stretch 6 8 1.53041 -0.00013 13 Stretch 6 11 1.46392 0.00009 14 Stretch 8 9 1.20686 0.00004 15 Stretch 8 10 1.32067 0.00010 16 Stretch 10 17 0.97856 -0.00004 17 Stretch 11 18 1.01196 -0.00001 18 Stretch 11 19 1.01157 -0.00000 19 Bend 1 2 3 121.29090 -0.00004 20 Bend 1 2 4 116.32671 0.00001 21 Bend 2 1 12 110.82402 -0.00005 22 Bend 2 4 5 110.66978 -0.00003 23 Bend 2 4 13 106.89546 -0.00000 24 Bend 2 4 14 110.99068 0.00002 25 Bend 3 2 4 122.34298 0.00002 26 Bend 4 5 6 115.45690 -0.00000 27 Bend 4 5 15 108.49260 -0.00003 28 Bend 4 5 16 109.32563 0.00001 29 Bend 5 4 13 108.51758 0.00002 30 Bend 5 4 14 110.84655 0.00001 31 Bend 5 6 7 109.15504 0.00000 32 Bend 5 6 8 109.42049 0.00001 33 Bend 5 6 11 109.58502 0.00001 34 Bend 6 5 15 107.23118 0.00003 35 Bend 6 5 16 108.41790 -0.00002 36 Bend 6 8 9 122.69320 0.00004 37 Bend 6 8 10 115.15596 -0.00005 38 Bend 6 11 18 111.65784 -0.00000 39 Bend 6 11 19 111.26101 -0.00000 40 Bend 7 6 8 106.78203 0.00002 41 Bend 7 6 11 112.70011 -0.00003 42 Bend 8 6 11 109.12499 -0.00001 43 Bend 8 10 17 105.93613 0.00001 44 Bend 9 8 10 122.12058 0.00000 45 Bend 13 4 14 108.78901 -0.00002 46 Bend 15 5 16 107.64264 0.00001 47 Bend 18 11 19 107.49611 -0.00002 48 Torsion 1 2 4 5 -90.33125 -0.00003 49 Torsion 1 2 4 13 151.67679 -0.00004 50 Torsion 1 2 4 14 33.18217 -0.00002 51 Torsion 2 4 5 6 58.46887 -0.00001 52 Torsion 2 4 5 15 -61.87318 -0.00002 53 Torsion 2 4 5 16 -178.99957 -0.00003 54 Torsion 3 2 1 12 -173.45624 -0.00002 55 Torsion 3 2 4 5 87.41144 -0.00003 56 Torsion 3 2 4 13 -30.58052 -0.00004 57 Torsion 3 2 4 14 -149.07514 -0.00002 58 Torsion 4 2 1 12 4.31203 -0.00002 59 Torsion 4 5 6 7 -59.11616 -0.00002 60 Torsion 4 5 6 8 57.40687 0.00001 61 Torsion 4 5 6 11 177.02154 0.00001 62 Torsion 5 6 8 9 -74.36455 0.00001 63 Torsion 5 6 8 10 103.67229 0.00001 64 Torsion 5 6 11 18 145.48314 -0.00003 65 Torsion 5 6 11 19 25.37647 0.00000 66 Torsion 6 5 4 13 175.46571 -0.00002 67 Torsion 6 5 4 14 -65.12760 -0.00001 68 Torsion 6 8 10 17 4.53074 0.00002 69 Torsion 7 6 5 15 61.91096 -0.00004 70 Torsion 7 6 5 16 177.87030 -0.00002 71 Torsion 7 6 8 9 43.65162 0.00003 72 Torsion 7 6 8 10 -138.31154 0.00003 73 Torsion 7 6 11 18 23.72403 -0.00002 74 Torsion 7 6 11 19 -96.38265 0.00001 75 Torsion 8 6 5 15 178.43399 -0.00001 76 Torsion 8 6 5 16 -65.60667 0.00001 77 Torsion 8 6 11 18 -94.72108 -0.00002 78 Torsion 8 6 11 19 145.17225 0.00002 79 Torsion 9 8 6 11 165.73811 0.00000 80 Torsion 9 8 10 17 -177.42000 0.00001 81 Torsion 10 8 6 11 -16.22505 -0.00000 82 Torsion 11 6 5 15 -61.95134 -0.00001 83 Torsion 11 6 5 16 54.00800 0.00001 84 Torsion 13 4 5 15 55.12365 -0.00003 85 Torsion 13 4 5 16 -62.00274 -0.00004 86 Torsion 14 4 5 15 174.53034 -0.00003 87 Torsion 14 4 5 16 57.40395 -0.00003 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21495E-06 Largest S eigenvalue : 6.21495E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.21D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 976.4 Time prior to 1st pass: 976.4 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176237346 -1.12D+03 2.50D-05 3.32D-05 982.2 d= 0,ls=0.0,diis 2 -551.6176292827 -5.55D-06 4.96D-06 1.74D-06 988.1 d= 0,ls=0.0,diis 3 -551.6176294790 -1.96D-07 2.44D-06 1.72D-06 994.0 Total DFT energy = -551.617629478980 One electron energy = -1889.533473039063 Coulomb energy = 836.378748957600 Exchange-Corr. energy = -71.665795083582 Nuclear repulsion energy = 573.202889686065 Numeric. integr. density = 78.000036128083 Total iterative time = 17.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056988D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.263974D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397446 10 O s 219 0.250696 9 O s 252 0.245321 10 O s 190 0.228665 8 C s Vector 12 Occ=2.000000D+00 E=-1.226752D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390271 1 O s 64 0.263489 3 O s 10 0.234586 1 O s 35 0.233420 2 C s 68 0.154785 3 O s Vector 13 Occ=2.000000D+00 E=-1.174880D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403979 9 O s 248 -0.307536 10 O s 223 0.298159 9 O s 252 -0.200661 10 O s Vector 14 Occ=2.000000D+00 E=-1.139006D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394874 3 O s 6 -0.330349 1 O s 68 0.270885 3 O s 10 -0.214486 1 O s Vector 15 Occ=2.000000D+00 E=-1.053017D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419115 11 N s 281 0.227334 11 N s 151 0.223523 6 C s Vector 16 Occ=2.000000D+00 E=-9.240616D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304930 5 C s 93 0.265904 4 C s 277 -0.173951 11 N s Vector 17 Occ=2.000000D+00 E=-8.335063D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288507 6 C s 93 0.263394 4 C s 190 -0.162190 8 C s 277 0.162187 11 N s Vector 18 Occ=2.000000D+00 E=-7.587943D-01 MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298388 5 C s 190 -0.203642 8 C s 93 -0.167294 4 C s 35 -0.163606 2 C s Vector 19 Occ=2.000000D+00 E=-7.216283D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259370 10 O px 190 -0.191459 8 C s 245 0.174527 10 O px 253 0.164968 10 O px 155 0.155506 6 C s Vector 20 Occ=2.000000D+00 E=-6.957145D-01 MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285151 1 O py 35 0.250154 2 C s 4 0.191829 1 O py 12 0.175821 1 O py Vector 21 Occ=2.000000D+00 E=-6.435814D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155166 8 C s Vector 22 Occ=2.000000D+00 E=-6.230491D-01 MO Center= 1.4D+00, 5.0D-02, -4.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.168047 11 N pz 362 0.162500 18 H s Vector 23 Occ=2.000000D+00 E=-6.026849D-01 MO Center= 8.8D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181612 11 N px 152 0.167600 6 C px Vector 24 Occ=2.000000D+00 E=-5.915898D-01 MO Center= -3.4D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177064 2 C s Vector 25 Occ=2.000000D+00 E=-5.771890D-01 MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201570 9 O px 101 0.155276 4 C s 224 0.150498 9 O px Vector 26 Occ=2.000000D+00 E=-5.534417D-01 MO Center= 4.6D-01, -7.2D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177179 10 O pz 191 0.172681 8 C px Vector 27 Occ=2.000000D+00 E=-5.423360D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.247602 4 C s 9 -0.186067 1 O pz 66 0.159040 3 O py 159 -0.154405 6 C s 43 -0.153187 2 C s Vector 28 Occ=2.000000D+00 E=-5.318160D-01 MO Center= -5.5D-01, 7.2D-01, 4.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225965 4 C s 159 -0.177537 6 C s 36 -0.161547 2 C px Vector 29 Occ=2.000000D+00 E=-5.221876D-01 MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171546 10 O py Vector 30 Occ=2.000000D+00 E=-4.939054D-01 MO Center= -3.8D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.176995 5 C s 159 0.161895 6 C s Vector 31 Occ=2.000000D+00 E=-4.793582D-01 MO Center= -1.6D-01, -2.4D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.248283 6 C s 130 0.235828 5 C s 198 -0.214156 8 C s 250 0.177593 10 O py Vector 32 Occ=2.000000D+00 E=-4.632235D-01 MO Center= 3.3D-02, 4.4D-01, -3.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.173737 8 C s 101 0.150009 4 C s Vector 33 Occ=2.000000D+00 E=-4.484527D-01 MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221260 5 C px 94 0.210229 4 C px 127 -0.182348 5 C px Vector 34 Occ=2.000000D+00 E=-4.303113D-01 MO Center= -7.6D-01, 6.9D-01, 5.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203516 1 O pz 13 0.164138 1 O pz Vector 35 Occ=2.000000D+00 E=-4.176773D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.358134 4 C s 159 -0.335954 6 C s 222 -0.249689 9 O pz 251 0.229206 10 O pz 226 -0.224974 9 O pz 255 0.215273 10 O pz 130 -0.204487 5 C s 218 -0.167110 9 O pz 155 -0.155249 6 C s 247 0.153130 10 O pz Vector 36 Occ=2.000000D+00 E=-3.998603D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.203055 11 N pz 284 0.197187 11 N pz 221 0.195654 9 O py 225 0.188793 9 O py 283 0.158483 11 N py 281 -0.153019 11 N s Vector 37 Occ=2.000000D+00 E=-3.883340D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286642 3 O px 7 0.261128 1 O px 11 0.255923 1 O px 69 -0.251270 3 O px 61 -0.191589 3 O px 3 0.175637 1 O px Vector 38 Occ=2.000000D+00 E=-3.624956D-01 MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222646 9 O py 225 0.220268 9 O py 281 0.184516 11 N s 155 0.169756 6 C s 280 -0.163191 11 N pz 284 -0.161096 11 N pz 279 -0.160159 11 N py 283 -0.160745 11 N py 217 0.152095 9 O py Vector 39 Occ=2.000000D+00 E=-3.476729D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.444508 4 C s 67 -0.343207 3 O pz 71 -0.316415 3 O pz 159 -0.281873 6 C s 63 -0.233292 3 O pz 43 -0.199224 2 C s Vector 40 Occ=0.000000D+00 E=-2.267760D-02 MO Center= 3.3D+00, 4.4D-01, 4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.858581 2 C s 159 1.754921 6 C s 160 1.386784 6 C px 364 -1.188010 18 H s 130 1.127455 5 C s 374 -1.047545 19 H s 198 0.866693 8 C s 344 -0.775097 16 H s 334 -0.704235 15 H s 101 -0.677117 4 C s Vector 41 Occ=0.000000D+00 E=-3.268794D-03 MO Center= 8.7D-01, 9.6D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.464547 4 C s 344 -2.285393 16 H s 198 2.216696 8 C s 314 -1.673761 13 H s 159 -1.399163 6 C s 364 1.218084 18 H s 178 1.130044 7 H s 133 -0.849680 5 C pz 161 0.841479 6 C py 103 0.601004 4 C py Vector 42 Occ=0.000000D+00 E= 5.796216D-03 MO Center= 1.5D+00, 7.3D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.496917 8 C s 334 2.353450 15 H s 161 1.798186 6 C py 130 -1.754587 5 C s 354 -1.440463 17 H s 131 -1.411761 5 C px 133 -1.414854 5 C pz 159 -1.387269 6 C s 43 -1.360850 2 C s 344 -1.318265 16 H s Vector 43 Occ=0.000000D+00 E= 8.060528D-03 MO Center= 6.7D-01, 1.6D-01, -4.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.030797 8 C s 178 2.940499 7 H s 374 -1.908962 19 H s 43 -1.891896 2 C s 162 -1.639543 6 C pz 130 1.266000 5 C s 200 -1.211355 8 C py 324 1.105725 14 H s 314 0.979085 13 H s 159 0.953391 6 C s Vector 44 Occ=0.000000D+00 E= 1.936245D-02 MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.127350 4 C s 354 2.079704 17 H s 314 -1.861906 13 H s 198 -1.235091 8 C s 159 -1.204413 6 C s 199 -1.003107 8 C px 103 0.800503 4 C py 324 -0.779160 14 H s 43 0.756306 2 C s 131 0.736919 5 C px Vector 45 Occ=0.000000D+00 E= 3.237670D-02 MO Center= -4.7D-01, 7.0D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.256422 6 C s 101 -6.789461 4 C s 130 5.637934 5 C s 198 -5.628774 8 C s 324 3.868321 14 H s 314 -3.008298 13 H s 103 2.974680 4 C py 344 -2.983201 16 H s 374 2.328757 19 H s 131 -2.239301 5 C px Vector 46 Occ=0.000000D+00 E= 3.326786D-02 MO Center= 1.1D+00, 2.4D-01, -2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.413505 4 C s 159 -4.882365 6 C s 178 4.055696 7 H s 160 3.495698 6 C px 344 3.002230 16 H s 314 -2.653496 13 H s 364 -2.158346 18 H s 133 2.086634 5 C pz 43 -1.961219 2 C s 130 -1.729842 5 C s Vector 47 Occ=0.000000D+00 E= 3.625527D-02 MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.792285 4 C s 198 -5.437818 8 C s 43 -3.835566 2 C s 314 3.429500 13 H s 334 3.277176 15 H s 324 -2.744124 14 H s 344 -2.615754 16 H s 130 2.578600 5 C s 103 -2.525855 4 C py 354 2.355078 17 H s Vector 48 Occ=0.000000D+00 E= 4.713332D-02 MO Center= -1.2D-01, -7.0D-02, 1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.566375 2 C s 198 6.151870 8 C s 130 -5.458766 5 C s 101 -5.086657 4 C s 334 4.676127 15 H s 324 4.548148 14 H s 103 3.173466 4 C py 304 -3.097098 12 H s 344 -3.026724 16 H s 161 2.850645 6 C py Vector 49 Occ=0.000000D+00 E= 4.949124D-02 MO Center= -6.6D-01, 5.7D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.850634 4 C s 178 -4.211606 7 H s 131 3.224320 5 C px 344 -3.217532 16 H s 162 3.149080 6 C pz 132 -3.058377 5 C py 334 2.885433 15 H s 102 1.948739 4 C px 133 -1.702396 5 C pz 200 -1.568179 8 C py Vector 50 Occ=0.000000D+00 E= 5.497772D-02 MO Center= -2.4D-01, 5.4D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.462130 2 C s 198 -3.725017 8 C s 285 3.385631 11 N s 334 3.130968 15 H s 160 -2.916610 6 C px 178 -2.690048 7 H s 200 -2.407038 8 C py 131 2.327527 5 C px 132 -2.195829 5 C py 324 2.183648 14 H s Vector 51 Occ=0.000000D+00 E= 6.714979D-02 MO Center= 1.2D-01, 3.3D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.472334 8 C s 43 -5.676163 2 C s 178 -4.472362 7 H s 159 -3.853117 6 C s 101 3.680279 4 C s 314 -3.513913 13 H s 161 3.471501 6 C py 130 -3.423676 5 C s 334 3.179977 15 H s 364 3.140076 18 H s Vector 52 Occ=0.000000D+00 E= 7.890394D-02 MO Center= 6.8D-01, -1.9D-01, -2.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.533168 11 N s 101 -5.314620 4 C s 131 -3.950694 5 C px 160 -3.491356 6 C px 178 3.059475 7 H s 198 -2.875621 8 C s 324 -2.837370 14 H s 374 2.109177 19 H s 200 -2.017656 8 C py 130 -1.927932 5 C s Vector 53 Occ=0.000000D+00 E= 8.276380D-02 MO Center= -1.1D+00, 3.0D-01, 4.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.102788 4 C s 43 -11.083724 2 C s 130 4.125802 5 C s 46 3.532615 2 C pz 104 3.311663 4 C pz 162 3.293566 6 C pz 200 -3.189191 8 C py 160 -3.165057 6 C px 45 3.120042 2 C py 285 2.666154 11 N s Vector 54 Occ=0.000000D+00 E= 9.074229D-02 MO Center= 6.2D-02, -1.4D-01, -4.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.663597 4 C s 159 -8.360530 6 C s 43 -7.799166 2 C s 160 -7.484967 6 C px 285 6.327729 11 N s 324 3.931756 14 H s 178 3.828354 7 H s 198 -2.940871 8 C s 130 -2.907100 5 C s 46 2.761876 2 C pz Vector 55 Occ=0.000000D+00 E= 9.477565D-02 MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.974528 8 C s 43 9.192716 2 C s 130 -8.195690 5 C s 161 7.916421 6 C py 101 -6.757896 4 C s 104 -5.388736 4 C pz 200 3.718761 8 C py 159 -3.487764 6 C s 199 3.128386 8 C px 324 -2.828457 14 H s Vector 56 Occ=0.000000D+00 E= 9.942735D-02 MO Center= -4.9D-02, 2.7D-01, 2.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.434444 6 C s 101 6.342088 4 C s 43 4.304667 2 C s 130 -3.761163 5 C s 161 -3.712814 6 C py 102 3.103406 4 C px 131 3.100330 5 C px 200 2.742479 8 C py 72 -2.703077 3 O s 44 1.773299 2 C px Vector 57 Occ=0.000000D+00 E= 1.041593D-01 MO Center= -5.3D-01, 1.4D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.439585 4 C s 159 -9.437697 6 C s 131 8.107971 5 C px 162 5.504264 6 C pz 102 4.574268 4 C px 43 -3.684848 2 C s 201 -3.636831 8 C pz 161 -3.612911 6 C py 46 3.135333 2 C pz 178 -2.564665 7 H s Vector 58 Occ=0.000000D+00 E= 1.096760D-01 MO Center= 5.8D-01, 2.1D-01, -9.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.362860 6 C s 130 15.536657 5 C s 198 -14.385740 8 C s 101 -11.645526 4 C s 160 7.941686 6 C px 285 -7.275356 11 N s 162 -5.494416 6 C pz 199 -5.071628 8 C px 102 -4.728685 4 C px 200 -4.265100 8 C py Vector 59 Occ=0.000000D+00 E= 1.184914D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.007680 8 C s 43 10.720431 2 C s 161 4.493531 6 C py 314 -4.234723 13 H s 101 -3.965870 4 C s 132 3.925806 5 C py 334 -3.680933 15 H s 133 -3.647631 5 C pz 344 -3.628338 16 H s 200 3.241686 8 C py Vector 60 Occ=0.000000D+00 E= 1.235320D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.230713 4 C s 159 -16.030867 6 C s 131 8.709241 5 C px 178 7.552678 7 H s 130 -6.990923 5 C s 43 -4.972223 2 C s 162 -3.495330 6 C pz 102 3.433697 4 C px 304 2.562971 12 H s 133 2.502025 5 C pz Vector 61 Occ=0.000000D+00 E= 1.304855D-01 MO Center= 5.5D-01, 3.3D-02, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.313320 8 C s 43 17.215831 2 C s 104 -8.586638 4 C pz 161 -8.095425 6 C py 159 7.575025 6 C s 131 7.042574 5 C px 101 -5.936227 4 C s 178 -5.679925 7 H s 130 5.200101 5 C s 133 5.016409 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355158D-01 MO Center= -6.4D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.155384 8 C s 130 -8.078194 5 C s 178 6.626333 7 H s 132 5.590347 5 C py 101 -5.511938 4 C s 159 -5.492902 6 C s 161 5.343379 6 C py 334 -4.790088 15 H s 43 4.307278 2 C s 102 4.240148 4 C px Vector 63 Occ=0.000000D+00 E= 1.398555D-01 MO Center= 7.0D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.429361 8 C s 159 24.980684 6 C s 130 18.982878 5 C s 101 -17.564585 4 C s 161 -10.827570 6 C py 162 -9.407840 6 C pz 131 -8.343830 5 C px 285 -7.218387 11 N s 133 6.821631 5 C pz 199 -6.811375 8 C px Vector 64 Occ=0.000000D+00 E= 1.438850D-01 MO Center= 3.1D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.507080 8 C s 101 21.106641 4 C s 159 -18.342858 6 C s 43 -16.404601 2 C s 130 -11.443801 5 C s 161 7.984065 6 C py 46 6.619650 2 C pz 200 6.599011 8 C py 104 5.483215 4 C pz 344 5.340520 16 H s Vector 65 Occ=0.000000D+00 E= 1.475912D-01 MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.432026 14 H s 103 8.105398 4 C py 101 -7.827301 4 C s 130 -5.635073 5 C s 314 -4.613860 13 H s 43 4.245242 2 C s 199 4.122046 8 C px 344 3.871220 16 H s 162 -3.352541 6 C pz 133 3.127308 5 C pz Vector 66 Occ=0.000000D+00 E= 1.512423D-01 MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.332738 4 C s 43 -7.924363 2 C s 178 -7.948753 7 H s 162 7.653870 6 C pz 132 -6.556879 5 C py 103 6.235538 4 C py 160 6.162103 6 C px 285 -5.608029 11 N s 133 -5.077331 5 C pz 314 -4.856612 13 H s Vector 67 Occ=0.000000D+00 E= 1.616683D-01 MO Center= 1.1D-02, 2.0D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.075551 4 C s 198 8.244786 8 C s 344 7.732919 16 H s 324 -7.100790 14 H s 132 6.928669 5 C py 159 -6.025406 6 C s 133 5.396147 5 C pz 160 5.106453 6 C px 334 -5.087943 15 H s 103 -3.978850 4 C py Vector 68 Occ=0.000000D+00 E= 1.654214D-01 MO Center= -1.8D-01, 4.1D-01, -2.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.883366 2 C s 198 -15.810387 8 C s 102 12.486210 4 C px 161 -9.297837 6 C py 160 8.606864 6 C px 159 -8.532123 6 C s 131 7.409440 5 C px 46 -7.037605 2 C pz 133 5.949902 5 C pz 130 -5.486604 5 C s Vector 69 Occ=0.000000D+00 E= 1.682137D-01 MO Center= 1.3D+00, -4.7D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.675233 4 C s 159 -18.481839 6 C s 43 -15.768703 2 C s 131 7.581342 5 C px 161 -5.948534 6 C py 102 5.757582 4 C px 198 -5.563628 8 C s 104 4.836475 4 C pz 133 4.328476 5 C pz 46 3.704944 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741606D-01 MO Center= 2.0D-01, 8.4D-01, 9.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.606651 2 C s 130 -23.916110 5 C s 159 -20.838531 6 C s 198 14.975606 8 C s 131 8.949246 5 C px 102 8.411424 4 C px 334 6.912389 15 H s 132 -6.293023 5 C py 324 5.494252 14 H s 103 5.397586 4 C py Vector 71 Occ=0.000000D+00 E= 1.813242D-01 MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.001987 4 C s 43 -19.249355 2 C s 159 -14.372416 6 C s 132 -9.640774 5 C py 104 8.120220 4 C pz 103 7.137825 4 C py 131 6.126847 5 C px 162 6.010798 6 C pz 334 4.969438 15 H s 46 4.464759 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985491D-01 MO Center= 1.8D+00, 6.5D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.733235 4 C s 159 -25.018033 6 C s 131 13.935590 5 C px 130 -11.332022 5 C s 102 9.579294 4 C px 198 6.625771 8 C s 178 5.983724 7 H s 133 3.845153 5 C pz 334 -3.701360 15 H s 132 -3.109096 5 C py Vector 73 Occ=0.000000D+00 E= 2.028067D-01 MO Center= 1.2D+00, 4.2D-01, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.596675 4 C s 159 -32.714421 6 C s 198 20.280858 8 C s 130 -18.088483 5 C s 131 15.060665 5 C px 162 12.117041 6 C pz 43 -9.062264 2 C s 102 8.754922 4 C px 285 6.826018 11 N s 178 -6.593139 7 H s Vector 74 Occ=0.000000D+00 E= 2.130753D-01 MO Center= 1.0D+00, -3.8D-03, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.998732 4 C s 43 -28.119126 2 C s 198 -27.195308 8 C s 130 12.294345 5 C s 132 -10.356513 5 C py 161 -10.242604 6 C py 285 9.129388 11 N s 162 8.898796 6 C pz 104 8.474593 4 C pz 131 8.225823 5 C px Vector 75 Occ=0.000000D+00 E= 2.186238D-01 MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.766757 8 C s 101 14.209768 4 C s 285 -9.030232 11 N s 162 7.510413 6 C pz 160 7.471656 6 C px 43 -7.327262 2 C s 178 -7.320585 7 H s 155 6.274759 6 C s 200 5.081182 8 C py 159 -4.733375 6 C s Vector 76 Occ=0.000000D+00 E= 2.265417D-01 MO Center= 3.3D-01, 8.7D-02, 2.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.907047 2 C s 161 -6.468297 6 C py 198 -6.132822 8 C s 159 -5.979412 6 C s 101 5.415992 4 C s 162 -4.336299 6 C pz 131 4.080230 5 C px 14 -4.021545 1 O s 102 4.013680 4 C px 304 -3.972777 12 H s Vector 77 Occ=0.000000D+00 E= 2.335057D-01 MO Center= -3.0D-01, -6.6D-01, 4.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.695731 8 C s 130 -10.778439 5 C s 159 -9.071328 6 C s 161 7.546984 6 C py 43 5.599971 2 C s 133 -4.662263 5 C pz 194 -3.697080 8 C s 160 3.423456 6 C px 200 3.208597 8 C py 126 2.585104 5 C s Vector 78 Occ=0.000000D+00 E= 2.421019D-01 MO Center= -1.6D-01, 5.5D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.862037 4 C s 43 13.963387 2 C s 198 10.298865 8 C s 104 -8.393432 4 C pz 130 -8.168750 5 C s 132 7.078252 5 C py 133 6.130214 5 C pz 334 -4.585857 15 H s 343 3.816945 16 H s 344 3.742827 16 H s Vector 79 Occ=0.000000D+00 E= 2.453327D-01 MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.251179 2 C s 101 -11.376689 4 C s 159 5.391922 6 C s 39 5.208249 2 C s 285 5.105932 11 N s 198 -4.905195 8 C s 14 -4.631428 1 O s 194 -4.555104 8 C s 46 -3.086131 2 C pz 227 2.903336 9 O s Vector 80 Occ=0.000000D+00 E= 2.549847D-01 MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.578636 8 C s 43 -12.248812 2 C s 161 8.365138 6 C py 285 -5.446596 11 N s 101 4.799068 4 C s 103 4.649178 4 C py 133 -4.513850 5 C pz 131 -4.097841 5 C px 104 3.892921 4 C pz 160 3.672000 6 C px Vector 81 Occ=0.000000D+00 E= 2.624145D-01 MO Center= 9.5D-02, 1.0D+00, -3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.967753 2 C s 101 -14.277251 4 C s 130 -10.714389 5 C s 131 9.881703 5 C px 104 -9.315245 4 C pz 46 -7.690723 2 C pz 344 -6.550099 16 H s 102 6.378047 4 C px 14 -5.931176 1 O s 44 5.825937 2 C px Vector 82 Occ=0.000000D+00 E= 2.654113D-01 MO Center= 2.7D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.978951 6 C s 130 13.821389 5 C s 101 -12.622165 4 C s 198 -10.671721 8 C s 285 -9.206517 11 N s 103 7.664977 4 C py 43 5.463806 2 C s 132 -5.444145 5 C py 126 -5.403568 5 C s 178 -5.068148 7 H s Vector 83 Occ=0.000000D+00 E= 2.728655D-01 MO Center= 9.3D-01, -7.5D-01, -5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.763910 6 C s 285 -10.066037 11 N s 101 -9.348273 4 C s 178 -6.145355 7 H s 131 -5.992495 5 C px 160 5.908413 6 C px 130 5.805789 5 C s 198 4.694583 8 C s 133 -4.156240 5 C pz 161 3.848298 6 C py Vector 84 Occ=0.000000D+00 E= 2.827157D-01 MO Center= 2.7D-01, -6.7D-01, 1.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.839616 4 C s 159 -25.723366 6 C s 43 -19.327982 2 C s 198 16.334923 8 C s 130 -11.381051 5 C s 162 9.061376 6 C pz 104 8.834470 4 C pz 161 8.728336 6 C py 285 6.878048 11 N s 131 6.387002 5 C px Vector 85 Occ=0.000000D+00 E= 2.907072D-01 MO Center= 3.5D-01, -2.5D-01, -4.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.866763 8 C s 159 -23.964258 6 C s 130 -19.087562 5 C s 101 18.827760 4 C s 285 14.090507 11 N s 162 12.294483 6 C pz 160 -10.245778 6 C px 43 -8.415761 2 C s 161 8.066045 6 C py 178 -7.658834 7 H s Vector 86 Occ=0.000000D+00 E= 2.948058D-01 MO Center= -3.4D-01, 8.0D-02, 4.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.341798 4 C s 159 -34.561540 6 C s 198 22.494629 8 C s 130 -18.199313 5 C s 43 -12.389024 2 C s 131 6.849734 5 C px 285 6.851493 11 N s 200 6.280964 8 C py 102 5.650874 4 C px 104 4.598757 4 C pz Vector 87 Occ=0.000000D+00 E= 3.012162D-01 MO Center= -2.4D-01, -4.3D-01, -9.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.301843 4 C s 43 -13.203784 2 C s 160 -7.972075 6 C px 103 7.517793 4 C py 285 7.279198 11 N s 324 6.043333 14 H s 159 -6.004593 6 C s 198 -5.953504 8 C s 132 -5.847406 5 C py 162 5.339749 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077648D-01 MO Center= 4.2D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.891498 11 N s 198 -4.977658 8 C s 200 -4.330112 8 C py 131 -4.241222 5 C px 353 -3.862445 17 H s 101 -3.271907 4 C s 103 -3.211693 4 C py 363 -3.188397 18 H s 159 3.094889 6 C s 43 2.844728 2 C s Vector 89 Occ=0.000000D+00 E= 3.112165D-01 MO Center= -2.5D-01, -6.6D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.956215 4 C s 159 -11.980929 6 C s 198 11.038249 8 C s 160 6.667689 6 C px 285 -6.242103 11 N s 43 -6.124064 2 C s 161 6.052050 6 C py 103 -5.830522 4 C py 130 -5.228741 5 C s 303 4.957321 12 H s Vector 90 Occ=0.000000D+00 E= 3.159035D-01 MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.775490 4 C s 159 -8.880406 6 C s 43 -8.525356 2 C s 160 7.183104 6 C px 198 4.743879 8 C s 130 -4.411529 5 C s 14 3.776886 1 O s 324 -3.751703 14 H s 39 -3.595694 2 C s 194 -3.568456 8 C s Vector 91 Occ=0.000000D+00 E= 3.229005D-01 MO Center= -2.4D-01, -3.8D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.948748 4 C s 162 8.537308 6 C pz 198 -7.552125 8 C s 159 -6.862906 6 C s 43 -6.424702 2 C s 324 -4.506642 14 H s 161 -4.472015 6 C py 178 -4.251966 7 H s 256 4.031435 10 O s 103 -3.788644 4 C py Vector 92 Occ=0.000000D+00 E= 3.285692D-01 MO Center= -3.4D-01, 2.6D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.254239 4 C s 43 -24.231870 2 C s 159 -15.145812 6 C s 162 9.516087 6 C pz 160 -8.349759 6 C px 198 7.711271 8 C s 303 7.057143 12 H s 131 6.042314 5 C px 104 5.278432 4 C pz 14 -4.534783 1 O s Vector 93 Occ=0.000000D+00 E= 3.319342D-01 MO Center= -9.6D-02, 1.0D+00, 5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.630047 4 C s 43 -10.566530 2 C s 162 -6.411368 6 C pz 178 5.544016 7 H s 130 5.322107 5 C s 256 -5.000660 10 O s 159 -4.949497 6 C s 103 -4.633709 4 C py 39 -4.537269 2 C s 160 4.033613 6 C px Vector 94 Occ=0.000000D+00 E= 3.410622D-01 MO Center= -8.0D-01, -6.0D-01, 3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.603156 8 C s 43 -8.717337 2 C s 161 8.604798 6 C py 103 8.537765 4 C py 314 -6.770792 13 H s 102 -6.665884 4 C px 160 -4.266207 6 C px 201 4.268850 8 C pz 130 -4.214383 5 C s 131 -4.119106 5 C px Vector 95 Occ=0.000000D+00 E= 3.422409D-01 MO Center= -7.5D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.486633 4 C s 159 -18.203283 6 C s 198 16.768562 8 C s 130 -9.162779 5 C s 160 8.051439 6 C px 285 -7.115011 11 N s 161 4.919071 6 C py 102 4.625466 4 C px 256 -4.038939 10 O s 162 3.430868 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565053D-01 MO Center= -7.9D-01, 9.0D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.340691 11 N s 43 7.822657 2 C s 178 6.152023 7 H s 162 -5.831793 6 C pz 46 -5.459247 2 C pz 101 5.351035 4 C s 102 5.173611 4 C px 131 5.185167 5 C px 160 -5.036147 6 C px 227 -4.404672 9 O s Vector 97 Occ=0.000000D+00 E= 3.656007D-01 MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.855409 2 C s 101 -12.803000 4 C s 285 12.839459 11 N s 130 -5.824555 5 C s 160 -5.311404 6 C px 104 -5.101207 4 C pz 103 4.293006 4 C py 303 3.631247 12 H s 353 -3.427248 17 H s 72 -3.237044 3 O s Vector 98 Occ=0.000000D+00 E= 3.773678D-01 MO Center= -6.4D-02, 8.3D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.558904 5 C s 198 -26.428297 8 C s 159 23.580856 6 C s 43 -18.265552 2 C s 101 16.552084 4 C s 161 -9.347933 6 C py 285 -8.328293 11 N s 178 -6.707154 7 H s 46 6.413108 2 C pz 177 -6.411264 7 H s Vector 99 Occ=0.000000D+00 E= 3.840138D-01 MO Center= -3.7D-01, 1.1D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.331733 2 C s 130 -13.823138 5 C s 159 -12.448739 6 C s 198 7.125870 8 C s 72 -7.065301 3 O s 102 5.700089 4 C px 131 5.136171 5 C px 46 -4.942396 2 C pz 285 -4.755792 11 N s 324 4.469562 14 H s Vector 100 Occ=0.000000D+00 E= 3.934401D-01 MO Center= 6.3D-01, -6.1D-01, -8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.403646 4 C s 159 -25.877579 6 C s 256 14.663479 10 O s 198 -13.697427 8 C s 131 12.684772 5 C px 102 10.581239 4 C px 285 10.301209 11 N s 162 9.211968 6 C pz 132 -8.229121 5 C py 130 -7.667580 5 C s Vector 101 Occ=0.000000D+00 E= 4.032031D-01 MO Center= -5.1D-01, -6.7D-01, -5.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.264449 4 C s 159 -17.087085 6 C s 285 10.595509 11 N s 130 -10.125959 5 C s 162 8.794951 6 C pz 256 8.184524 10 O s 43 -7.510392 2 C s 132 -6.915886 5 C py 131 6.406228 5 C px 103 5.752473 4 C py Vector 102 Occ=0.000000D+00 E= 4.141797D-01 MO Center= 2.3D-02, -3.1D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.608440 4 C s 159 -21.705711 6 C s 198 -15.553453 8 C s 285 14.630395 11 N s 131 11.579966 5 C px 102 10.184764 4 C px 14 -8.891056 1 O s 161 -8.869353 6 C py 43 8.735646 2 C s 227 7.085668 9 O s Vector 103 Occ=0.000000D+00 E= 4.213755D-01 MO Center= -4.7D-01, -1.7D-01, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.204481 2 C s 101 -22.148466 4 C s 14 -14.876118 1 O s 303 8.774821 12 H s 39 7.583579 2 C s 159 7.480167 6 C s 227 -4.961504 9 O s 45 -4.452666 2 C py 285 -4.316235 11 N s 46 -3.967608 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350220D-01 MO Center= -2.1D-01, 2.7D-01, 7.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.276699 4 C s 159 -11.703000 6 C s 14 -5.820881 1 O s 102 5.014524 4 C px 130 -4.842367 5 C s 126 -4.633070 5 C s 285 4.641173 11 N s 131 4.572651 5 C px 132 -4.587148 5 C py 256 -3.049971 10 O s Vector 105 Occ=0.000000D+00 E= 4.499657D-01 MO Center= 1.7D-01, -4.7D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.855437 4 C s 285 8.316010 11 N s 256 -5.802181 10 O s 162 5.059581 6 C pz 39 4.897072 2 C s 160 -4.740960 6 C px 198 4.592559 8 C s 43 -4.536613 2 C s 303 -4.526232 12 H s 159 -4.459262 6 C s Vector 106 Occ=0.000000D+00 E= 4.651223D-01 MO Center= -5.1D-01, 3.6D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.870435 2 C s 14 -8.116530 1 O s 198 -8.093825 8 C s 285 -6.707461 11 N s 39 6.052636 2 C s 103 5.772031 4 C py 227 5.516597 9 O s 132 -5.291772 5 C py 101 -5.007882 4 C s 160 4.791554 6 C px Vector 107 Occ=0.000000D+00 E= 4.701929D-01 MO Center= -1.7D-01, 3.2D-01, -3.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.786844 8 C s 159 -23.032281 6 C s 130 -20.518310 5 C s 101 12.561536 4 C s 97 10.481136 4 C s 200 8.229416 8 C py 161 7.544081 6 C py 227 -6.579358 9 O s 194 5.650284 8 C s 131 5.378893 5 C px Vector 108 Occ=0.000000D+00 E= 4.762688D-01 MO Center= 9.4D-01, 1.8D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.307381 8 C s 256 -5.918817 10 O s 194 5.557928 8 C s 126 4.742170 5 C s 155 4.742543 6 C s 200 3.882029 8 C py 161 3.765834 6 C py 227 -3.656795 9 O s 285 -3.541460 11 N s 353 3.443751 17 H s Vector 109 Occ=0.000000D+00 E= 4.957878D-01 MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.577710 3 O s 39 -5.524013 2 C s 43 -5.270827 2 C s 155 4.537590 6 C s 133 -4.462038 5 C pz 101 -4.390136 4 C s 103 4.360077 4 C py 41 -3.439452 2 C py 194 -3.426558 8 C s 344 -3.355788 16 H s Vector 110 Occ=0.000000D+00 E= 5.044170D-01 MO Center= -2.3D-02, 1.0D+00, -4.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.973538 2 C s 155 9.096939 6 C s 194 -7.113874 8 C s 133 -5.751439 5 C pz 39 5.537073 2 C s 14 -5.084921 1 O s 344 -4.312388 16 H s 72 -4.078135 3 O s 131 3.697018 5 C px 162 3.480640 6 C pz center of mass -------------- x = -0.04319977 y = -0.02370443 z = 0.03848659 moments of inertia (a.u.) ------------------ 1479.752421318039 513.670304664444 420.255814911337 513.670304664444 1521.230077450782 -315.848440609670 420.255814911337 -315.848440609670 2185.668014584370 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.092844 -0.261130 -0.261130 2.615105 1 0 1 0 0.116041 -0.539160 -0.539160 1.194361 1 0 0 1 -1.015557 -0.155450 -0.155450 -0.704657 2 2 0 0 -40.044289 -326.271387 -326.271387 612.498486 2 1 1 0 3.641349 131.950717 131.950717 -260.260085 2 1 0 1 5.542698 108.790932 108.790932 -212.039167 2 0 2 0 -54.014780 -306.095987 -306.095987 558.177193 2 0 1 1 -6.567265 -78.493628 -78.493628 150.419991 2 0 0 2 -46.796646 -134.801681 -134.801681 222.806716 Line search: step= 1.00 grad=-1.8D-06 hess= 6.8D-07 energy= -551.617629 mode=accept new step= 1.00 predicted energy= -551.617629 -------- Step 18 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.72169727 0.13340623 1.45803055 2 C 6.0000 -1.51690122 1.24826000 0.74828999 3 O 8.0000 -1.63407088 2.33224601 1.24448644 4 C 6.0000 -1.07919368 1.05718809 -0.69503247 5 C 6.0000 0.44936248 1.00650466 -0.79507488 6 C 6.0000 1.12889652 -0.10138386 0.02547201 7 H 1.0000 0.87715671 0.02798832 1.07965548 8 C 6.0000 0.57176315 -1.46271378 -0.39728532 9 O 8.0000 -0.52833455 -1.84363872 -0.07889857 10 O 8.0000 1.36614372 -2.17899123 -1.17181770 11 N 7.0000 2.57219334 -0.07717364 -0.21817009 12 H 1.0000 -1.48747977 -0.65772526 0.93705909 13 H 1.0000 -1.43271480 1.92198987 -1.25020287 14 H 1.0000 -1.52515141 0.16101559 -1.12163449 15 H 1.0000 0.85175847 1.95927710 -0.44641580 16 H 1.0000 0.73900491 0.88826789 -1.84157201 17 H 1.0000 2.20043855 -1.67249290 -1.24260953 18 H 1.0000 3.09489926 -0.33051991 0.61050353 19 H 1.0000 2.88069699 0.84313436 -0.50310305 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 573.2028896861 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.6151046956 1.1943609056 -0.7046570880 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21495E-06 Largest S eigenvalue : 6.21495E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.21D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 994.2 Time prior to 1st pass: 994.2 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176296195 -1.12D+03 1.49D-06 1.69D-07 1000.1 d= 0,ls=0.0,diis 2 -551.6176296087 1.08D-08 2.22D-06 3.80D-07 1006.1 Total DFT energy = -551.617629608741 One electron energy = -1889.533011456474 Coulomb energy = 836.378333109528 Exchange-Corr. energy = -71.665840947859 Nuclear repulsion energy = 573.202889686065 Numeric. integr. density = 78.000036130504 Total iterative time = 11.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056986D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.263971D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397448 10 O s 219 0.250697 9 O s 252 0.245324 10 O s 190 0.228663 8 C s Vector 12 Occ=2.000000D+00 E=-1.226741D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390119 1 O s 64 0.263686 3 O s 10 0.234490 1 O s 35 0.233447 2 C s 68 0.154919 3 O s Vector 13 Occ=2.000000D+00 E=-1.174879D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403976 9 O s 248 -0.307535 10 O s 223 0.298155 9 O s 252 -0.200661 10 O s Vector 14 Occ=2.000000D+00 E=-1.139022D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394772 3 O s 6 -0.330516 1 O s 68 0.270826 3 O s 10 -0.214587 1 O s Vector 15 Occ=2.000000D+00 E=-1.053014D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419120 11 N s 281 0.227336 11 N s 151 0.223518 6 C s Vector 16 Occ=2.000000D+00 E=-9.240531D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304935 5 C s 93 0.265895 4 C s 277 -0.173948 11 N s Vector 17 Occ=2.000000D+00 E=-8.334983D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288509 6 C s 93 0.263394 4 C s 190 -0.162194 8 C s 277 0.162180 11 N s Vector 18 Occ=2.000000D+00 E=-7.587868D-01 MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298384 5 C s 190 -0.203645 8 C s 93 -0.167308 4 C s 35 -0.163603 2 C s Vector 19 Occ=2.000000D+00 E=-7.216242D-01 MO Center= 9.4D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259383 10 O px 190 -0.191467 8 C s 245 0.174536 10 O px 253 0.164976 10 O px 155 0.155501 6 C s Vector 20 Occ=2.000000D+00 E=-6.956953D-01 MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285134 1 O py 35 0.250196 2 C s 4 0.191817 1 O py 12 0.175811 1 O py Vector 21 Occ=2.000000D+00 E=-6.435748D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155171 8 C s Vector 22 Occ=2.000000D+00 E=-6.230445D-01 MO Center= 1.4D+00, 5.0D-02, -4.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.168048 11 N pz 362 0.162509 18 H s Vector 23 Occ=2.000000D+00 E=-6.026803D-01 MO Center= 8.8D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181593 11 N px 152 0.167595 6 C px Vector 24 Occ=2.000000D+00 E=-5.915886D-01 MO Center= -3.4D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177065 2 C s Vector 25 Occ=2.000000D+00 E=-5.771834D-01 MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201580 9 O px 101 0.155345 4 C s 224 0.150507 9 O px Vector 26 Occ=2.000000D+00 E=-5.534417D-01 MO Center= 4.6D-01, -7.2D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177212 10 O pz 191 0.172657 8 C px Vector 27 Occ=2.000000D+00 E=-5.423391D-01 MO Center= -7.8D-01, 4.3D-01, 4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.247240 4 C s 9 -0.186003 1 O pz 66 0.159308 3 O py 159 -0.154130 6 C s 43 -0.153037 2 C s Vector 28 Occ=2.000000D+00 E=-5.318226D-01 MO Center= -5.5D-01, 7.2D-01, 4.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.226418 4 C s 159 -0.177874 6 C s 36 -0.161479 2 C px Vector 29 Occ=2.000000D+00 E=-5.221935D-01 MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171503 10 O py Vector 30 Occ=2.000000D+00 E=-4.938965D-01 MO Center= -3.7D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.176893 5 C s 159 0.161785 6 C s Vector 31 Occ=2.000000D+00 E=-4.793553D-01 MO Center= -1.6D-01, -2.4D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.248358 6 C s 130 0.235919 5 C s 198 -0.214177 8 C s 250 0.177550 10 O py Vector 32 Occ=2.000000D+00 E=-4.632236D-01 MO Center= 3.4D-02, 4.4D-01, -3.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.173776 8 C s Vector 33 Occ=2.000000D+00 E=-4.484432D-01 MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221271 5 C px 94 0.210237 4 C px 127 -0.182355 5 C px Vector 34 Occ=2.000000D+00 E=-4.303001D-01 MO Center= -7.6D-01, 6.9D-01, 5.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203534 1 O pz 13 0.164155 1 O pz Vector 35 Occ=2.000000D+00 E=-4.176766D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.358161 4 C s 159 -0.335979 6 C s 222 -0.249689 9 O pz 251 0.229210 10 O pz 226 -0.224973 9 O pz 255 0.215276 10 O pz 130 -0.204504 5 C s 218 -0.167110 9 O pz 155 -0.155252 6 C s 247 0.153133 10 O pz Vector 36 Occ=2.000000D+00 E=-3.998576D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.203055 11 N pz 284 0.197191 11 N pz 221 0.195652 9 O py 225 0.188789 9 O py 283 0.158470 11 N py 281 -0.153010 11 N s Vector 37 Occ=2.000000D+00 E=-3.883456D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286602 3 O px 7 0.261206 1 O px 11 0.255996 1 O px 69 -0.251229 3 O px 61 -0.191564 3 O px 3 0.175688 1 O px Vector 38 Occ=2.000000D+00 E=-3.624928D-01 MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222650 9 O py 225 0.220270 9 O py 281 0.184506 11 N s 155 0.169767 6 C s 280 -0.163195 11 N pz 284 -0.161104 11 N pz 279 -0.160152 11 N py 283 -0.160736 11 N py 217 0.152098 9 O py Vector 39 Occ=2.000000D+00 E=-3.477077D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.444464 4 C s 67 -0.343173 3 O pz 71 -0.316375 3 O pz 159 -0.281830 6 C s 63 -0.233272 3 O pz 43 -0.199219 2 C s Vector 40 Occ=0.000000D+00 E=-2.267705D-02 MO Center= 3.3D+00, 4.4D-01, 4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.858597 2 C s 159 1.754963 6 C s 160 1.386811 6 C px 364 -1.188022 18 H s 130 1.127522 5 C s 374 -1.047564 19 H s 198 0.866624 8 C s 344 -0.775079 16 H s 334 -0.704302 15 H s 101 -0.677070 4 C s Vector 41 Occ=0.000000D+00 E=-3.268000D-03 MO Center= 8.7D-01, 9.6D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.464399 4 C s 344 -2.285329 16 H s 198 2.216690 8 C s 314 -1.673903 13 H s 159 -1.399061 6 C s 364 1.218128 18 H s 178 1.130005 7 H s 133 -0.849640 5 C pz 161 0.841492 6 C py 103 0.601096 4 C py Vector 42 Occ=0.000000D+00 E= 5.797133D-03 MO Center= 1.5D+00, 7.3D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.497220 8 C s 334 2.353655 15 H s 161 1.798261 6 C py 130 -1.754619 5 C s 354 -1.440583 17 H s 131 -1.411879 5 C px 133 -1.415020 5 C pz 159 -1.387191 6 C s 43 -1.360765 2 C s 344 -1.318518 16 H s Vector 43 Occ=0.000000D+00 E= 8.062001D-03 MO Center= 6.7D-01, 1.6D-01, -4.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.030457 8 C s 178 2.940650 7 H s 374 -1.909021 19 H s 43 -1.892069 2 C s 162 -1.639609 6 C pz 130 1.265822 5 C s 200 -1.211283 8 C py 324 1.105570 14 H s 314 0.979367 13 H s 159 0.953213 6 C s Vector 44 Occ=0.000000D+00 E= 1.936533D-02 MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.127569 4 C s 354 2.079566 17 H s 314 -1.862068 13 H s 198 -1.234980 8 C s 159 -1.204671 6 C s 199 -1.003083 8 C px 103 0.800563 4 C py 324 -0.779182 14 H s 43 0.755962 2 C s 131 0.736770 5 C px Vector 45 Occ=0.000000D+00 E= 3.237836D-02 MO Center= -4.7D-01, 7.0D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.256157 6 C s 101 -6.788763 4 C s 130 5.638025 5 C s 198 -5.629102 8 C s 324 3.868350 14 H s 314 -3.008518 13 H s 103 2.974734 4 C py 344 -2.983058 16 H s 374 2.328682 19 H s 131 -2.239212 5 C px Vector 46 Occ=0.000000D+00 E= 3.326877D-02 MO Center= 1.1D+00, 2.4D-01, -2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.412596 4 C s 159 -4.882941 6 C s 178 4.055854 7 H s 160 3.495880 6 C px 344 3.002996 16 H s 314 -2.654050 13 H s 364 -2.157902 18 H s 133 2.086994 5 C pz 43 -1.959974 2 C s 130 -1.731000 5 C s Vector 47 Occ=0.000000D+00 E= 3.625474D-02 MO Center= 8.4D-01, 4.7D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.794154 4 C s 198 -5.437523 8 C s 43 -3.835638 2 C s 314 3.428784 13 H s 334 3.277153 15 H s 324 -2.744213 14 H s 344 -2.614778 16 H s 130 2.577809 5 C s 103 -2.525694 4 C py 354 2.354879 17 H s Vector 48 Occ=0.000000D+00 E= 4.713429D-02 MO Center= -1.2D-01, -7.0D-02, 1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.567198 2 C s 198 6.152308 8 C s 130 -5.458937 5 C s 101 -5.086395 4 C s 334 4.676677 15 H s 324 4.548350 14 H s 103 3.173834 4 C py 304 -3.096743 12 H s 344 -3.027283 16 H s 161 2.850841 6 C py Vector 49 Occ=0.000000D+00 E= 4.949080D-02 MO Center= -6.6D-01, 5.7D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.851758 4 C s 178 -4.211225 7 H s 131 3.223902 5 C px 344 -3.217133 16 H s 162 3.148644 6 C pz 132 -3.057616 5 C py 334 2.884370 15 H s 102 1.948331 4 C px 133 -1.701949 5 C pz 200 -1.568320 8 C py Vector 50 Occ=0.000000D+00 E= 5.497771D-02 MO Center= -2.4D-01, 5.4D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.462526 2 C s 198 -3.725343 8 C s 285 3.385493 11 N s 334 3.131373 15 H s 160 -2.916573 6 C px 178 -2.690062 7 H s 200 -2.407229 8 C py 131 2.327892 5 C px 132 -2.196275 5 C py 324 2.184171 14 H s Vector 51 Occ=0.000000D+00 E= 6.715043D-02 MO Center= 1.2D-01, 3.3D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.471196 8 C s 43 -5.677042 2 C s 178 -4.472363 7 H s 159 -3.852694 6 C s 101 3.680800 4 C s 314 -3.514020 13 H s 161 3.470947 6 C py 130 -3.422878 5 C s 334 3.179724 15 H s 364 3.140179 18 H s Vector 52 Occ=0.000000D+00 E= 7.890511D-02 MO Center= 6.8D-01, -1.9D-01, -2.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.533173 11 N s 101 -5.315345 4 C s 131 -3.950985 5 C px 160 -3.491294 6 C px 178 3.059537 7 H s 198 -2.875886 8 C s 324 -2.837335 14 H s 374 2.109197 19 H s 200 -2.017712 8 C py 130 -1.927882 5 C s Vector 53 Occ=0.000000D+00 E= 8.276270D-02 MO Center= -1.1D+00, 3.0D-01, 4.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.102524 4 C s 43 -11.081862 2 C s 130 4.125615 5 C s 46 3.532112 2 C pz 104 3.311252 4 C pz 162 3.293554 6 C pz 200 -3.189149 8 C py 160 -3.164333 6 C px 45 3.120178 2 C py 285 2.665746 11 N s Vector 54 Occ=0.000000D+00 E= 9.074317D-02 MO Center= 6.2D-02, -1.4D-01, -4.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.663583 4 C s 159 -8.360488 6 C s 43 -7.799017 2 C s 160 -7.484714 6 C px 285 6.327344 11 N s 324 3.931223 14 H s 178 3.828023 7 H s 198 -2.939424 8 C s 130 -2.907179 5 C s 46 2.762108 2 C pz Vector 55 Occ=0.000000D+00 E= 9.477738D-02 MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.974582 8 C s 43 9.193540 2 C s 130 -8.194912 5 C s 161 7.916831 6 C py 101 -6.760903 4 C s 104 -5.388864 4 C pz 200 3.718557 8 C py 159 -3.485562 6 C s 199 3.128060 8 C px 324 -2.828987 14 H s Vector 56 Occ=0.000000D+00 E= 9.942721D-02 MO Center= -4.9D-02, 2.7D-01, 2.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.431730 6 C s 101 6.336143 4 C s 43 4.308457 2 C s 130 -3.760971 5 C s 161 -3.712183 6 C py 102 3.102676 4 C px 131 3.098952 5 C px 200 2.742379 8 C py 72 -2.703271 3 O s 44 1.774073 2 C px Vector 57 Occ=0.000000D+00 E= 1.041601D-01 MO Center= -5.3D-01, 1.4D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.440805 4 C s 159 -9.439118 6 C s 131 8.107941 5 C px 162 5.503734 6 C pz 102 4.574466 4 C px 43 -3.684678 2 C s 201 -3.636336 8 C pz 161 -3.612654 6 C py 46 3.135603 2 C pz 178 -2.564585 7 H s Vector 58 Occ=0.000000D+00 E= 1.096763D-01 MO Center= 5.8D-01, 2.1D-01, -9.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.364437 6 C s 130 15.536972 5 C s 198 -14.385310 8 C s 101 -11.648052 4 C s 160 7.941539 6 C px 285 -7.275531 11 N s 162 -5.494446 6 C pz 199 -5.071804 8 C px 102 -4.729220 4 C px 200 -4.265110 8 C py Vector 59 Occ=0.000000D+00 E= 1.184930D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.009190 8 C s 43 10.720072 2 C s 161 4.494008 6 C py 314 -4.235108 13 H s 101 -3.964973 4 C s 132 3.925987 5 C py 334 -3.681270 15 H s 133 -3.647485 5 C pz 344 -3.628229 16 H s 200 3.242147 8 C py Vector 60 Occ=0.000000D+00 E= 1.235334D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.231097 4 C s 159 -16.031211 6 C s 131 8.709444 5 C px 178 7.552578 7 H s 130 -6.991007 5 C s 43 -4.972684 2 C s 162 -3.495111 6 C pz 102 3.434006 4 C px 304 2.563163 12 H s 133 2.502081 5 C pz Vector 61 Occ=0.000000D+00 E= 1.304872D-01 MO Center= 5.5D-01, 3.3D-02, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.312458 8 C s 43 17.216774 2 C s 104 -8.586944 4 C pz 161 -8.095250 6 C py 159 7.573419 6 C s 131 7.043390 5 C px 101 -5.935390 4 C s 178 -5.679766 7 H s 130 5.198883 5 C s 133 5.016404 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355162D-01 MO Center= -6.4D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.156114 8 C s 130 -8.078994 5 C s 178 6.626164 7 H s 132 5.590231 5 C py 101 -5.510960 4 C s 159 -5.494103 6 C s 161 5.344110 6 C py 334 -4.789991 15 H s 43 4.306452 2 C s 102 4.240548 4 C px Vector 63 Occ=0.000000D+00 E= 1.398561D-01 MO Center= 7.0D-02, 6.7D-01, -2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.426509 8 C s 159 24.977589 6 C s 130 18.981370 5 C s 101 -17.560600 4 C s 161 -10.826896 6 C py 162 -9.408122 6 C pz 131 -8.343189 5 C px 285 -7.218471 11 N s 133 6.822715 5 C pz 199 -6.812387 8 C px Vector 64 Occ=0.000000D+00 E= 1.438861D-01 MO Center= 3.1D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.511230 8 C s 101 21.110434 4 C s 159 -18.346956 6 C s 43 -16.405295 2 C s 130 -11.446466 5 C s 161 7.985859 6 C py 46 6.619405 2 C pz 200 6.600071 8 C py 104 5.484069 4 C pz 344 5.339696 16 H s Vector 65 Occ=0.000000D+00 E= 1.475920D-01 MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.431309 14 H s 103 8.104932 4 C py 101 -7.823088 4 C s 130 -5.635279 5 C s 314 -4.613397 13 H s 43 4.243374 2 C s 199 4.121720 8 C px 344 3.872367 16 H s 162 -3.352778 6 C pz 133 3.128795 5 C pz Vector 66 Occ=0.000000D+00 E= 1.512430D-01 MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.334098 4 C s 43 -7.926028 2 C s 178 -7.949102 7 H s 162 7.653965 6 C pz 132 -6.557505 5 C py 103 6.236687 4 C py 160 6.161687 6 C px 285 -5.607663 11 N s 133 -5.077409 5 C pz 314 -4.857299 13 H s Vector 67 Occ=0.000000D+00 E= 1.616702D-01 MO Center= 1.1D-02, 2.0D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.075020 4 C s 198 8.247034 8 C s 344 7.732949 16 H s 324 -7.101228 14 H s 132 6.929489 5 C py 159 -6.024171 6 C s 133 5.395742 5 C pz 160 5.106196 6 C px 334 -5.088208 15 H s 103 -3.978951 4 C py Vector 68 Occ=0.000000D+00 E= 1.654227D-01 MO Center= -1.8D-01, 4.1D-01, -2.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.884321 2 C s 198 -15.808474 8 C s 102 12.483818 4 C px 161 -9.296240 6 C py 160 8.607412 6 C px 159 -8.526801 6 C s 131 7.406426 5 C px 46 -7.037856 2 C pz 133 5.949030 5 C pz 130 -5.484901 5 C s Vector 69 Occ=0.000000D+00 E= 1.682150D-01 MO Center= 1.3D+00, -4.7D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.677652 4 C s 159 -18.484940 6 C s 43 -15.762724 2 C s 131 7.583252 5 C px 161 -5.950797 6 C py 102 5.760526 4 C px 198 -5.566656 8 C s 104 4.835426 4 C pz 133 4.329996 5 C pz 46 3.703308 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741624D-01 MO Center= 2.0D-01, 8.4D-01, 9.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.607080 2 C s 130 -23.918355 5 C s 159 -20.842559 6 C s 198 14.976789 8 C s 131 8.950906 5 C px 102 8.412776 4 C px 334 6.912757 15 H s 132 -6.294272 5 C py 324 5.494720 14 H s 103 5.398727 4 C py Vector 71 Occ=0.000000D+00 E= 1.813258D-01 MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.006164 4 C s 43 -19.256032 2 C s 159 -14.371079 6 C s 132 -9.640201 5 C py 104 8.121414 4 C pz 103 7.136512 4 C py 131 6.126638 5 C px 162 6.010906 6 C pz 334 4.968073 15 H s 46 4.465904 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985507D-01 MO Center= 1.8D+00, 6.5D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.731534 4 C s 159 -25.018742 6 C s 131 13.936047 5 C px 130 -11.333644 5 C s 102 9.579881 4 C px 198 6.626359 8 C s 178 5.983796 7 H s 133 3.845286 5 C pz 334 -3.701584 15 H s 132 -3.108611 5 C py Vector 73 Occ=0.000000D+00 E= 2.028087D-01 MO Center= 1.2D+00, 4.2D-01, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.599223 4 C s 159 -32.712563 6 C s 198 20.276303 8 C s 130 -18.085204 5 C s 131 15.060523 5 C px 162 12.118229 6 C pz 43 -9.066748 2 C s 102 8.754411 4 C px 285 6.827020 11 N s 178 -6.594047 7 H s Vector 74 Occ=0.000000D+00 E= 2.130771D-01 MO Center= 1.0D+00, -3.8D-03, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.992534 4 C s 43 -28.116320 2 C s 198 -27.199676 8 C s 130 12.296467 5 C s 132 -10.355887 5 C py 161 -10.243994 6 C py 285 9.129345 11 N s 162 8.896382 6 C pz 104 8.474343 4 C pz 131 8.223801 5 C px Vector 75 Occ=0.000000D+00 E= 2.186263D-01 MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.765254 8 C s 101 14.210656 4 C s 285 -9.030777 11 N s 162 7.511910 6 C pz 160 7.471050 6 C px 43 -7.329351 2 C s 178 -7.321330 7 H s 155 6.275700 6 C s 200 5.080530 8 C py 159 -4.732485 6 C s Vector 76 Occ=0.000000D+00 E= 2.265463D-01 MO Center= 3.3D-01, 8.6D-02, 2.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.907536 2 C s 161 -6.468793 6 C py 198 -6.129083 8 C s 159 -5.978939 6 C s 101 5.417202 4 C s 162 -4.334826 6 C pz 131 4.081688 5 C px 14 -4.021317 1 O s 102 4.013777 4 C px 304 -3.973052 12 H s Vector 77 Occ=0.000000D+00 E= 2.335118D-01 MO Center= -3.0D-01, -6.6D-01, 4.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.693714 8 C s 130 -10.777223 5 C s 159 -9.071617 6 C s 161 7.545378 6 C py 43 5.599624 2 C s 133 -4.662310 5 C pz 194 -3.696706 8 C s 160 3.423922 6 C px 200 3.208336 8 C py 126 2.584829 5 C s Vector 78 Occ=0.000000D+00 E= 2.421074D-01 MO Center= -1.6D-01, 5.5D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.862742 4 C s 43 13.958655 2 C s 198 10.297430 8 C s 104 -8.391930 4 C pz 130 -8.166728 5 C s 132 7.078960 5 C py 133 6.129922 5 C pz 334 -4.585771 15 H s 343 3.817009 16 H s 344 3.743505 16 H s Vector 79 Occ=0.000000D+00 E= 2.453353D-01 MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.249033 2 C s 101 -11.371917 4 C s 159 5.390605 6 C s 39 5.208795 2 C s 285 5.105745 11 N s 198 -4.907087 8 C s 14 -4.631603 1 O s 194 -4.554830 8 C s 46 -3.085551 2 C pz 227 2.903266 9 O s Vector 80 Occ=0.000000D+00 E= 2.549883D-01 MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.578734 8 C s 43 -12.250061 2 C s 161 8.365081 6 C py 285 -5.446657 11 N s 101 4.799042 4 C s 103 4.648960 4 C py 133 -4.513944 5 C pz 131 -4.098626 5 C px 104 3.893333 4 C pz 160 3.672128 6 C px Vector 81 Occ=0.000000D+00 E= 2.624191D-01 MO Center= 9.5D-02, 1.0D+00, -3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.967996 2 C s 101 -14.281710 4 C s 130 -10.714080 5 C s 131 9.880375 5 C px 104 -9.315970 4 C pz 46 -7.690750 2 C pz 344 -6.549685 16 H s 102 6.377232 4 C px 14 -5.930999 1 O s 44 5.825774 2 C px Vector 82 Occ=0.000000D+00 E= 2.654153D-01 MO Center= 2.7D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.978598 6 C s 130 13.820972 5 C s 101 -12.622595 4 C s 198 -10.671919 8 C s 285 -9.206844 11 N s 103 7.665330 4 C py 43 5.465382 2 C s 132 -5.444553 5 C py 126 -5.403212 5 C s 178 -5.067742 7 H s Vector 83 Occ=0.000000D+00 E= 2.728675D-01 MO Center= 9.3D-01, -7.5D-01, -5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.762050 6 C s 285 -10.065077 11 N s 101 -9.345047 4 C s 178 -6.145675 7 H s 131 -5.992314 5 C px 160 5.907503 6 C px 130 5.805452 5 C s 198 4.695073 8 C s 133 -4.156465 5 C pz 161 3.848672 6 C py Vector 84 Occ=0.000000D+00 E= 2.827169D-01 MO Center= 2.7D-01, -6.7D-01, 1.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.842665 4 C s 159 -25.725971 6 C s 43 -19.328155 2 C s 198 16.334715 8 C s 130 -11.382280 5 C s 162 9.061010 6 C pz 104 8.834478 4 C pz 161 8.728274 6 C py 285 6.878671 11 N s 131 6.388246 5 C px Vector 85 Occ=0.000000D+00 E= 2.907090D-01 MO Center= 3.5D-01, -2.5D-01, -4.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.857378 8 C s 159 -23.951662 6 C s 130 -19.080894 5 C s 101 18.812184 4 C s 285 14.088527 11 N s 162 12.293895 6 C pz 160 -10.247502 6 C px 43 -8.409972 2 C s 161 8.064075 6 C py 178 -7.660154 7 H s Vector 86 Occ=0.000000D+00 E= 2.948067D-01 MO Center= -3.4D-01, 7.9D-02, 4.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.344828 4 C s 159 -34.570001 6 C s 198 22.509168 8 C s 130 -18.208067 5 C s 43 -12.387918 2 C s 131 6.849571 5 C px 285 6.855812 11 N s 200 6.284327 8 C py 102 5.651066 4 C px 104 4.598784 4 C pz Vector 87 Occ=0.000000D+00 E= 3.012188D-01 MO Center= -2.4D-01, -4.3D-01, -9.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.303953 4 C s 43 -13.204081 2 C s 160 -7.971049 6 C px 103 7.518298 4 C py 285 7.279501 11 N s 324 6.043229 14 H s 159 -6.006227 6 C s 198 -5.953455 8 C s 132 -5.847500 5 C py 162 5.338781 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077648D-01 MO Center= 4.2D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.889777 11 N s 198 -4.977002 8 C s 200 -4.329654 8 C py 131 -4.242818 5 C px 353 -3.862235 17 H s 101 -3.276905 4 C s 103 -3.211567 4 C py 363 -3.188233 18 H s 159 3.097790 6 C s 43 2.845826 2 C s Vector 89 Occ=0.000000D+00 E= 3.112191D-01 MO Center= -2.5D-01, -6.6D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.951002 4 C s 159 -11.976214 6 C s 198 11.035195 8 C s 160 6.666049 6 C px 285 -6.243497 11 N s 43 -6.122621 2 C s 161 6.051604 6 C py 103 -5.829815 4 C py 130 -5.225867 5 C s 303 4.957071 12 H s Vector 90 Occ=0.000000D+00 E= 3.159049D-01 MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.769410 4 C s 159 -8.879135 6 C s 43 -8.522802 2 C s 160 7.185437 6 C px 198 4.746984 8 C s 130 -4.412610 5 C s 14 3.776171 1 O s 324 -3.750985 14 H s 39 -3.594801 2 C s 194 -3.568283 8 C s Vector 91 Occ=0.000000D+00 E= 3.229000D-01 MO Center= -2.4D-01, -3.8D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.954669 4 C s 162 8.533332 6 C pz 198 -7.553961 8 C s 159 -6.866530 6 C s 43 -6.424230 2 C s 324 -4.507272 14 H s 161 -4.474145 6 C py 178 -4.248942 7 H s 256 4.029518 10 O s 103 -3.790051 4 C py Vector 92 Occ=0.000000D+00 E= 3.285693D-01 MO Center= -3.4D-01, 2.6D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.253045 4 C s 43 -24.232740 2 C s 159 -15.146856 6 C s 162 9.519941 6 C pz 160 -8.349937 6 C px 198 7.713234 8 C s 303 7.057341 12 H s 131 6.041263 5 C px 104 5.278240 4 C pz 14 -4.534652 1 O s Vector 93 Occ=0.000000D+00 E= 3.319335D-01 MO Center= -9.5D-02, 1.0D+00, 5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.639586 4 C s 43 -10.573123 2 C s 162 -6.410979 6 C pz 178 5.545412 7 H s 130 5.319260 5 C s 256 -5.000665 10 O s 159 -4.956019 6 C s 103 -4.632441 4 C py 39 -4.535201 2 C s 160 4.031225 6 C px Vector 94 Occ=0.000000D+00 E= 3.410650D-01 MO Center= -8.0D-01, -6.0D-01, 3.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.621922 8 C s 43 -8.720731 2 C s 161 8.610265 6 C py 103 8.540706 4 C py 314 -6.772946 13 H s 102 -6.660979 4 C px 160 -4.256934 6 C px 201 4.269467 8 C pz 130 -4.224538 5 C s 131 -4.116063 5 C px Vector 95 Occ=0.000000D+00 E= 3.422447D-01 MO Center= -7.5D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.484871 4 C s 159 -18.201149 6 C s 198 16.754160 8 C s 130 -9.159916 5 C s 160 8.056749 6 C px 285 -7.117269 11 N s 161 4.910167 6 C py 102 4.632612 4 C px 256 -4.038451 10 O s 162 3.431232 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565040D-01 MO Center= -7.9D-01, 9.0D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.342699 11 N s 43 7.824639 2 C s 178 6.151417 7 H s 162 -5.830709 6 C pz 46 -5.459802 2 C pz 101 5.350621 4 C s 102 5.174218 4 C px 131 5.186001 5 C px 160 -5.037022 6 C px 227 -4.404322 9 O s Vector 97 Occ=0.000000D+00 E= 3.656042D-01 MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.855731 2 C s 101 -12.807780 4 C s 285 12.838767 11 N s 130 -5.825273 5 C s 160 -5.310986 6 C px 104 -5.101484 4 C pz 103 4.292443 4 C py 303 3.631110 12 H s 353 -3.427438 17 H s 72 -3.236777 3 O s Vector 98 Occ=0.000000D+00 E= 3.773672D-01 MO Center= -6.3D-02, 8.3D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.554251 5 C s 198 -26.425236 8 C s 159 23.577581 6 C s 43 -18.256562 2 C s 101 16.549462 4 C s 161 -9.347867 6 C py 285 -8.330304 11 N s 178 -6.707438 7 H s 46 6.410885 2 C pz 177 -6.410993 7 H s Vector 99 Occ=0.000000D+00 E= 3.840122D-01 MO Center= -3.7D-01, 1.1D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.339703 2 C s 130 -13.834821 5 C s 159 -12.455167 6 C s 198 7.137506 8 C s 72 -7.065130 3 O s 102 5.700636 4 C px 131 5.135340 5 C px 46 -4.945272 2 C pz 285 -4.754987 11 N s 324 4.470041 14 H s Vector 100 Occ=0.000000D+00 E= 3.934425D-01 MO Center= 6.3D-01, -6.1D-01, -8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.405974 4 C s 159 -25.879883 6 C s 256 14.664696 10 O s 198 -13.697127 8 C s 131 12.685796 5 C px 102 10.582145 4 C px 285 10.300771 11 N s 162 9.213775 6 C pz 132 -8.229988 5 C py 130 -7.669014 5 C s Vector 101 Occ=0.000000D+00 E= 4.032043D-01 MO Center= -5.1D-01, -6.7D-01, -5.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.263255 4 C s 159 -17.083414 6 C s 285 10.595067 11 N s 130 -10.122360 5 C s 162 8.794043 6 C pz 256 8.182995 10 O s 43 -7.512281 2 C s 132 -6.915573 5 C py 131 6.405142 5 C px 103 5.752404 4 C py Vector 102 Occ=0.000000D+00 E= 4.141830D-01 MO Center= 2.3D-02, -3.1D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.612755 4 C s 159 -21.708086 6 C s 198 -15.553380 8 C s 285 14.631628 11 N s 131 11.580665 5 C px 102 10.185021 4 C px 14 -8.889661 1 O s 161 -8.869134 6 C py 43 8.732054 2 C s 227 7.086306 9 O s Vector 103 Occ=0.000000D+00 E= 4.213810D-01 MO Center= -4.7D-01, -1.7D-01, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.205577 2 C s 101 -22.140229 4 C s 14 -14.878005 1 O s 303 8.775566 12 H s 39 7.583955 2 C s 159 7.473637 6 C s 227 -4.960377 9 O s 45 -4.452920 2 C py 285 -4.312668 11 N s 46 -3.968276 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350271D-01 MO Center= -2.1D-01, 2.7D-01, 7.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.273143 4 C s 159 -11.698916 6 C s 14 -5.819291 1 O s 102 5.012630 4 C px 130 -4.839905 5 C s 126 -4.632842 5 C s 285 4.641169 11 N s 131 4.570765 5 C px 132 -4.586632 5 C py 256 -3.050651 10 O s Vector 105 Occ=0.000000D+00 E= 4.499702D-01 MO Center= 1.7D-01, -4.7D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.855789 4 C s 285 8.315548 11 N s 256 -5.802033 10 O s 162 5.059713 6 C pz 39 4.896842 2 C s 160 -4.740666 6 C px 198 4.592466 8 C s 43 -4.537273 2 C s 303 -4.526467 12 H s 159 -4.458877 6 C s Vector 106 Occ=0.000000D+00 E= 4.651268D-01 MO Center= -5.1D-01, 3.6D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.868238 2 C s 14 -8.116610 1 O s 198 -8.097667 8 C s 285 -6.706614 11 N s 39 6.052761 2 C s 103 5.771515 4 C py 227 5.517389 9 O s 132 -5.292440 5 C py 101 -5.008344 4 C s 160 4.791188 6 C px Vector 107 Occ=0.000000D+00 E= 4.701974D-01 MO Center= -1.7D-01, 3.2D-01, -3.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.783841 8 C s 159 -23.032030 6 C s 130 -20.518035 5 C s 101 12.561169 4 C s 97 10.480855 4 C s 200 8.228525 8 C py 161 7.543394 6 C py 227 -6.578317 9 O s 194 5.649323 8 C s 131 5.378820 5 C px Vector 108 Occ=0.000000D+00 E= 4.762726D-01 MO Center= 9.4D-01, 1.8D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.312061 8 C s 256 -5.918778 10 O s 194 5.558678 8 C s 126 4.742392 5 C s 155 4.742145 6 C s 200 3.883101 8 C py 161 3.767055 6 C py 227 -3.657413 9 O s 285 -3.542363 11 N s 353 3.443859 17 H s Vector 109 Occ=0.000000D+00 E= 4.957874D-01 MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.579275 3 O s 39 -5.526718 2 C s 43 -5.275317 2 C s 155 4.533674 6 C s 133 -4.461039 5 C pz 101 -4.392958 4 C s 103 4.360494 4 C py 41 -3.439223 2 C py 194 -3.424733 8 C s 344 -3.354740 16 H s Vector 110 Occ=0.000000D+00 E= 5.044203D-01 MO Center= -2.3D-02, 1.0D+00, -4.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.971906 2 C s 155 9.098533 6 C s 194 -7.114664 8 C s 133 -5.752694 5 C pz 39 5.535049 2 C s 14 -5.085117 1 O s 344 -4.313260 16 H s 72 -4.075436 3 O s 131 3.697323 5 C px 162 3.481933 6 C pz center of mass -------------- x = -0.04319977 y = -0.02370443 z = 0.03848659 moments of inertia (a.u.) ------------------ 1479.752421318039 513.670304664444 420.255814911337 513.670304664444 1521.230077450782 -315.848440609670 420.255814911337 -315.848440609670 2185.668014584370 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.092823 -0.261141 -0.261141 2.615105 1 0 1 0 0.115639 -0.539361 -0.539361 1.194361 1 0 0 1 -1.015620 -0.155481 -0.155481 -0.704657 2 2 0 0 -40.044680 -326.271583 -326.271583 612.498486 2 1 1 0 3.642746 131.951416 131.951416 -260.260085 2 1 0 1 5.543024 108.791095 108.791095 -212.039167 2 0 2 0 -54.017700 -306.097447 -306.097447 558.177193 2 0 1 1 -6.568395 -78.494193 -78.494193 150.419991 2 0 0 2 -46.797045 -134.801881 -134.801881 222.806716 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.253536 0.252101 2.755278 -0.000026 -0.000093 0.000008 2 C -2.866528 2.358869 1.414063 -0.000058 0.000155 0.000005 3 O -3.087946 4.407306 2.351738 0.000089 -0.000122 -0.000037 4 C -2.039380 1.997796 -1.313421 0.000035 -0.000072 0.000064 5 C 0.849172 1.902018 -1.502474 0.000069 0.000224 0.000039 6 C 2.133305 -0.191588 0.048135 -0.000279 -0.000064 0.000001 7 H 1.657586 0.052890 2.040253 0.000130 -0.000023 -0.000002 8 C 1.080476 -2.764128 -0.750760 0.000155 0.000097 0.000045 9 O -0.998408 -3.483972 -0.149097 -0.000159 -0.000024 -0.000009 10 O 2.581637 -4.117696 -2.214414 0.000078 -0.000043 -0.000024 11 N 4.860741 -0.145837 -0.412282 0.000099 -0.000093 -0.000075 12 H -2.810929 -1.242921 1.770785 -0.000020 0.000046 0.000020 13 H -2.707438 3.632034 -2.362541 -0.000066 -0.000022 -0.000010 14 H -2.882118 0.304275 -2.119582 -0.000014 0.000024 -0.000035 15 H 1.609590 3.702497 -0.843604 -0.000003 0.000014 -0.000035 16 H 1.396517 1.678583 -3.480066 -0.000014 -0.000090 -0.000016 17 H 4.158226 -3.160553 -2.348192 -0.000014 -0.000011 0.000011 18 H 5.848512 -0.624592 1.153684 -0.000011 0.000065 0.000027 19 H 5.443728 1.593293 -0.950727 0.000007 0.000033 0.000024 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.32 | ---------------------------------------- | WALL | 0.01 | 11.44 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 18 -551.61762961 -1.3D-06 0.00015 0.00003 0.00155 0.00471 1030.9 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33738 0.00006 2 Stretch 1 12 0.97579 -0.00005 3 Stretch 2 3 1.19790 -0.00013 4 Stretch 2 4 1.52029 -0.00001 5 Stretch 4 5 1.53266 0.00006 6 Stretch 4 13 1.08677 0.00001 7 Stretch 4 14 1.08811 -0.00000 8 Stretch 5 6 1.53704 0.00006 9 Stretch 5 15 1.09145 0.00000 10 Stretch 5 16 1.09226 0.00002 11 Stretch 6 7 1.09152 -0.00003 12 Stretch 6 8 1.53047 -0.00004 13 Stretch 6 11 1.46392 0.00010 14 Stretch 8 9 1.20693 0.00015 15 Stretch 8 10 1.32060 0.00008 16 Stretch 10 17 0.97857 -0.00002 17 Stretch 11 18 1.01198 0.00000 18 Stretch 11 19 1.01160 0.00002 19 Bend 1 2 3 121.30116 0.00000 20 Bend 1 2 4 116.30496 -0.00000 21 Bend 2 1 12 110.84053 -0.00001 22 Bend 2 4 5 110.68710 -0.00001 23 Bend 2 4 13 106.93667 0.00000 24 Bend 2 4 14 110.96029 -0.00000 25 Bend 3 2 4 122.35358 -0.00000 26 Bend 4 5 6 115.46192 -0.00002 27 Bend 4 5 15 108.54042 0.00000 28 Bend 4 5 16 109.30430 0.00001 29 Bend 5 4 13 108.50532 0.00000 30 Bend 5 4 14 110.84981 0.00002 31 Bend 5 6 7 109.15916 0.00001 32 Bend 5 6 8 109.43477 0.00001 33 Bend 5 6 11 109.57918 0.00000 34 Bend 6 5 15 107.19835 0.00001 35 Bend 6 5 16 108.43454 -0.00001 36 Bend 6 8 9 122.66116 0.00000 37 Bend 6 8 10 115.18093 -0.00001 38 Bend 6 11 18 111.64268 -0.00002 39 Bend 6 11 19 111.25966 -0.00001 40 Bend 7 6 8 106.75311 0.00001 41 Bend 7 6 11 112.71594 -0.00002 42 Bend 8 6 11 109.12543 -0.00001 43 Bend 8 10 17 105.93441 -0.00000 44 Bend 9 8 10 122.12814 0.00000 45 Bend 13 4 14 108.77081 -0.00002 46 Bend 15 5 16 107.62541 0.00000 47 Bend 18 11 19 107.51049 -0.00001 48 Torsion 1 2 4 5 -90.22187 -0.00003 49 Torsion 1 2 4 13 151.76716 -0.00003 50 Torsion 1 2 4 14 33.28654 -0.00001 51 Torsion 2 4 5 6 58.54092 0.00000 52 Torsion 2 4 5 15 -61.79780 -0.00001 53 Torsion 2 4 5 16 -178.91875 -0.00002 54 Torsion 3 2 1 12 -173.53033 -0.00000 55 Torsion 3 2 4 5 87.49547 -0.00003 56 Torsion 3 2 4 13 -30.51550 -0.00003 57 Torsion 3 2 4 14 -148.99611 -0.00001 58 Torsion 4 2 1 12 4.21290 -0.00001 59 Torsion 4 5 6 7 -59.09303 -0.00002 60 Torsion 4 5 6 8 57.40565 0.00001 61 Torsion 4 5 6 11 177.02602 0.00001 62 Torsion 5 6 8 9 -74.34610 0.00002 63 Torsion 5 6 8 10 103.70673 0.00001 64 Torsion 5 6 11 18 145.57235 -0.00002 65 Torsion 5 6 11 19 25.45860 0.00001 66 Torsion 6 5 4 13 175.59018 0.00000 67 Torsion 6 5 4 14 -65.03116 -0.00001 68 Torsion 6 8 10 17 4.45122 0.00001 69 Torsion 7 6 5 15 61.97435 -0.00001 70 Torsion 7 6 5 16 177.90486 -0.00001 71 Torsion 7 6 8 9 43.66631 0.00004 72 Torsion 7 6 8 10 -138.28086 0.00003 73 Torsion 7 6 11 18 23.80140 -0.00002 74 Torsion 7 6 11 19 -96.31234 0.00001 75 Torsion 8 6 5 15 178.47303 0.00001 76 Torsion 8 6 5 16 -65.59646 0.00002 77 Torsion 8 6 11 18 -94.61769 -0.00001 78 Torsion 8 6 11 19 145.26856 0.00002 79 Torsion 9 8 6 11 165.75481 0.00001 80 Torsion 9 8 10 17 -177.48449 0.00000 81 Torsion 10 8 6 11 -16.19237 0.00000 82 Torsion 11 6 5 15 -61.90660 0.00001 83 Torsion 11 6 5 16 54.02390 0.00002 84 Torsion 13 4 5 15 55.25147 -0.00001 85 Torsion 13 4 5 16 -61.86948 -0.00002 86 Torsion 14 4 5 15 174.63012 -0.00001 87 Torsion 14 4 5 16 57.50918 -0.00002 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21552E-06 Largest S eigenvalue : 6.21552E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.22D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 1018.9 Time prior to 1st pass: 1018.9 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176258359 -1.12D+03 2.19D-05 2.65D-05 1024.8 d= 0,ls=0.0,diis 2 -551.6176299413 -4.11D-06 7.83D-06 3.89D-06 1030.7 d= 0,ls=0.0,diis 3 -551.6176297449 1.96D-07 4.17D-06 8.01D-06 1036.7 Total DFT energy = -551.617629744934 One electron energy = -1889.525243906274 Coulomb energy = 836.373552684817 Exchange-Corr. energy = -71.666341316257 Nuclear repulsion energy = 573.200402792780 Numeric. integr. density = 78.000035896142 Total iterative time = 17.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056987D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264049D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397599 10 O s 219 0.250512 9 O s 252 0.245402 10 O s 190 0.228631 8 C s Vector 12 Occ=2.000000D+00 E=-1.226762D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390569 1 O s 64 0.263106 3 O s 10 0.234779 1 O s 35 0.233347 2 C s 68 0.154558 3 O s Vector 13 Occ=2.000000D+00 E=-1.174928D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.404095 9 O s 248 -0.307373 10 O s 223 0.298225 9 O s 252 -0.200567 10 O s Vector 14 Occ=2.000000D+00 E=-1.138962D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395128 3 O s 6 -0.330000 1 O s 68 0.271056 3 O s 10 -0.214271 1 O s Vector 15 Occ=2.000000D+00 E=-1.053059D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419104 11 N s 281 0.227369 11 N s 151 0.223543 6 C s Vector 16 Occ=2.000000D+00 E=-9.240856D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304933 5 C s 93 0.265946 4 C s 277 -0.173923 11 N s Vector 17 Occ=2.000000D+00 E=-8.335130D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288489 6 C s 93 0.263374 4 C s 190 -0.162130 8 C s 277 0.162226 11 N s Vector 18 Occ=2.000000D+00 E=-7.588119D-01 MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298326 5 C s 190 -0.203776 8 C s 93 -0.167216 4 C s 35 -0.163588 2 C s Vector 19 Occ=2.000000D+00 E=-7.217007D-01 MO Center= 9.4D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259328 10 O px 190 -0.191377 8 C s 245 0.174498 10 O px 253 0.164932 10 O px 155 0.155398 6 C s Vector 20 Occ=2.000000D+00 E=-6.957712D-01 MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285179 1 O py 35 0.250124 2 C s 4 0.191851 1 O py 12 0.175808 1 O py Vector 21 Occ=2.000000D+00 E=-6.435978D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155264 8 C s Vector 22 Occ=2.000000D+00 E=-6.230822D-01 MO Center= 1.4D+00, 4.9D-02, -4.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.167952 11 N pz 362 0.162597 18 H s Vector 23 Occ=2.000000D+00 E=-6.027221D-01 MO Center= 8.8D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181625 11 N px 152 0.167633 6 C px Vector 24 Occ=2.000000D+00 E=-5.916081D-01 MO Center= -3.4D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177186 2 C s Vector 25 Occ=2.000000D+00 E=-5.772062D-01 MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201517 9 O px 101 0.155107 4 C s 224 0.150439 9 O px Vector 26 Occ=2.000000D+00 E=-5.534808D-01 MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177221 10 O pz 191 0.172888 8 C px Vector 27 Occ=2.000000D+00 E=-5.423549D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.248528 4 C s 9 -0.186066 1 O pz 66 0.158546 3 O py 159 -0.155100 6 C s 43 -0.153244 2 C s Vector 28 Occ=2.000000D+00 E=-5.318329D-01 MO Center= -5.5D-01, 7.2D-01, 4.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225513 4 C s 159 -0.176781 6 C s 36 -0.161816 2 C px Vector 29 Occ=2.000000D+00 E=-5.221816D-01 MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171805 10 O py Vector 30 Occ=2.000000D+00 E=-4.939307D-01 MO Center= -3.8D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.176884 5 C s 159 0.162154 6 C s Vector 31 Occ=2.000000D+00 E=-4.793588D-01 MO Center= -1.6D-01, -2.4D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.248538 6 C s 130 0.236044 5 C s 198 -0.214480 8 C s 250 0.177536 10 O py Vector 32 Occ=2.000000D+00 E=-4.632155D-01 MO Center= 3.2D-02, 4.4D-01, -3.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.173022 8 C s Vector 33 Occ=2.000000D+00 E=-4.484911D-01 MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221385 5 C px 94 0.210402 4 C px 127 -0.182479 5 C px Vector 34 Occ=2.000000D+00 E=-4.303262D-01 MO Center= -7.6D-01, 6.9D-01, 5.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203547 1 O pz 13 0.164171 1 O pz Vector 35 Occ=2.000000D+00 E=-4.177112D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.358369 4 C s 159 -0.336039 6 C s 222 -0.249599 9 O pz 251 0.229109 10 O pz 226 -0.224881 9 O pz 255 0.215175 10 O pz 130 -0.204700 5 C s 218 -0.167049 9 O pz 155 -0.154856 6 C s 247 0.153063 10 O pz Vector 36 Occ=2.000000D+00 E=-3.998332D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.203457 11 N pz 284 0.197549 11 N pz 221 0.195515 9 O py 225 0.188686 9 O py 283 0.158044 11 N py 281 -0.153268 11 N s Vector 37 Occ=2.000000D+00 E=-3.883106D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286779 3 O px 7 0.260977 1 O px 11 0.255799 1 O px 69 -0.251396 3 O px 61 -0.191682 3 O px 3 0.175536 1 O px Vector 38 Occ=2.000000D+00 E=-3.624864D-01 MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222534 9 O py 225 0.220141 9 O py 281 0.184790 11 N s 155 0.169515 6 C s 280 -0.163602 11 N pz 284 -0.161481 11 N pz 279 -0.159918 11 N py 283 -0.160545 11 N py 217 0.152018 9 O py Vector 39 Occ=2.000000D+00 E=-3.476255D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.444730 4 C s 67 -0.343379 3 O pz 71 -0.316574 3 O pz 159 -0.282034 6 C s 63 -0.233407 3 O pz 43 -0.198896 2 C s Vector 40 Occ=0.000000D+00 E=-2.268436D-02 MO Center= 3.3D+00, 4.3D-01, 4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.857035 2 C s 159 1.751698 6 C s 160 1.385524 6 C px 364 -1.188029 18 H s 130 1.126481 5 C s 374 -1.047288 19 H s 198 0.868604 8 C s 344 -0.775161 16 H s 334 -0.703985 15 H s 101 -0.675939 4 C s Vector 41 Occ=0.000000D+00 E=-3.270163D-03 MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.455678 4 C s 344 -2.286309 16 H s 198 2.219957 8 C s 314 -1.673073 13 H s 159 -1.396614 6 C s 364 1.218982 18 H s 178 1.129522 7 H s 133 -0.851260 5 C pz 161 0.844161 6 C py 103 0.600787 4 C py Vector 42 Occ=0.000000D+00 E= 5.782546D-03 MO Center= 1.5D+00, 7.3D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.499909 8 C s 334 2.352232 15 H s 161 1.797612 6 C py 130 -1.755055 5 C s 354 -1.440504 17 H s 131 -1.413672 5 C px 133 -1.416261 5 C pz 159 -1.386714 6 C s 43 -1.358602 2 C s 344 -1.317248 16 H s Vector 43 Occ=0.000000D+00 E= 8.064794D-03 MO Center= 6.7D-01, 1.6D-01, -7.5D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.017088 8 C s 178 2.944991 7 H s 374 -1.907668 19 H s 43 -1.895742 2 C s 162 -1.641974 6 C pz 130 1.259548 5 C s 200 -1.209492 8 C py 324 1.100635 14 H s 314 0.980625 13 H s 159 0.948424 6 C s Vector 44 Occ=0.000000D+00 E= 1.936145D-02 MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.131818 4 C s 354 2.080123 17 H s 314 -1.862249 13 H s 198 -1.228114 8 C s 159 -1.208298 6 C s 199 -1.001473 8 C px 103 0.800089 4 C py 324 -0.781060 14 H s 43 0.756401 2 C s 131 0.738333 5 C px Vector 45 Occ=0.000000D+00 E= 3.237507D-02 MO Center= -4.6D-01, 7.2D-02, -6.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.239871 6 C s 101 -6.768013 4 C s 130 5.635269 5 C s 198 -5.640927 8 C s 324 3.870221 14 H s 314 -3.022652 13 H s 103 2.979681 4 C py 344 -2.967150 16 H s 374 2.325149 19 H s 131 -2.233130 5 C px Vector 46 Occ=0.000000D+00 E= 3.326862D-02 MO Center= 1.1D+00, 2.4D-01, -2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.456638 4 C s 159 -4.922938 6 C s 178 4.060802 7 H s 160 3.509071 6 C px 344 3.016402 16 H s 314 -2.634021 13 H s 364 -2.151943 18 H s 133 2.095111 5 C pz 43 -1.949808 2 C s 130 -1.759132 5 C s Vector 47 Occ=0.000000D+00 E= 3.626736D-02 MO Center= 8.4D-01, 4.8D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.786368 4 C s 198 -5.427932 8 C s 43 -3.836084 2 C s 314 3.434001 13 H s 334 3.281832 15 H s 324 -2.740346 14 H s 344 -2.623248 16 H s 130 2.572228 5 C s 103 -2.525314 4 C py 354 2.355092 17 H s Vector 48 Occ=0.000000D+00 E= 4.712747D-02 MO Center= -1.2D-01, -7.3D-02, 1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.561529 2 C s 198 6.162986 8 C s 130 -5.457436 5 C s 101 -5.082731 4 C s 334 4.664417 15 H s 324 4.537936 14 H s 103 3.164975 4 C py 304 -3.101319 12 H s 344 -3.026142 16 H s 161 2.853323 6 C py Vector 49 Occ=0.000000D+00 E= 4.949414D-02 MO Center= -6.6D-01, 5.6D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.854911 4 C s 178 -4.216722 7 H s 131 3.226044 5 C px 344 -3.217449 16 H s 162 3.151066 6 C pz 132 -3.057552 5 C py 334 2.885786 15 H s 102 1.949483 4 C px 133 -1.702384 5 C pz 200 -1.571188 8 C py Vector 50 Occ=0.000000D+00 E= 5.496855D-02 MO Center= -2.4D-01, 5.4D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.472207 2 C s 198 -3.706419 8 C s 285 3.387180 11 N s 334 3.142002 15 H s 160 -2.916514 6 C px 178 -2.690782 7 H s 200 -2.403522 8 C py 131 2.330704 5 C px 132 -2.203516 5 C py 324 2.202607 14 H s Vector 51 Occ=0.000000D+00 E= 6.714757D-02 MO Center= 1.2D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.474934 8 C s 43 -5.669009 2 C s 178 -4.478658 7 H s 159 -3.844471 6 C s 101 3.674572 4 C s 314 -3.523753 13 H s 161 3.471354 6 C py 130 -3.424297 5 C s 334 3.188843 15 H s 364 3.140458 18 H s Vector 52 Occ=0.000000D+00 E= 7.889149D-02 MO Center= 6.8D-01, -1.9D-01, -2.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.532320 11 N s 101 -5.315360 4 C s 131 -3.955999 5 C px 160 -3.489444 6 C px 178 3.052872 7 H s 198 -2.875091 8 C s 324 -2.833832 14 H s 374 2.103974 19 H s 200 -2.015820 8 C py 130 -1.926910 5 C s Vector 53 Occ=0.000000D+00 E= 8.276767D-02 MO Center= -1.1D+00, 3.0D-01, 4.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.104229 4 C s 43 -11.103553 2 C s 130 4.126101 5 C s 46 3.539919 2 C pz 104 3.315962 4 C pz 162 3.283155 6 C pz 200 -3.191754 8 C py 160 -3.170867 6 C px 45 3.124060 2 C py 285 2.670063 11 N s Vector 54 Occ=0.000000D+00 E= 9.077705D-02 MO Center= 6.4D-02, -1.4D-01, -4.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.647586 4 C s 159 -8.353416 6 C s 43 -7.782441 2 C s 160 -7.486671 6 C px 285 6.330617 11 N s 324 3.935427 14 H s 178 3.840845 7 H s 198 -2.961373 8 C s 130 -2.917009 5 C s 46 2.753151 2 C pz Vector 55 Occ=0.000000D+00 E= 9.476295D-02 MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.976195 8 C s 43 9.190415 2 C s 130 -8.205216 5 C s 161 7.914002 6 C py 101 -6.746770 4 C s 104 -5.389137 4 C pz 200 3.720154 8 C py 159 -3.510125 6 C s 199 3.133464 8 C px 324 -2.825864 14 H s Vector 56 Occ=0.000000D+00 E= 9.943774D-02 MO Center= -5.0D-02, 2.7D-01, 2.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.488322 6 C s 101 6.380059 4 C s 43 4.289681 2 C s 130 -3.802743 5 C s 161 -3.708444 6 C py 102 3.113236 4 C px 131 3.118620 5 C px 200 2.749876 8 C py 72 -2.699494 3 O s 44 1.767098 2 C px Vector 57 Occ=0.000000D+00 E= 1.041471D-01 MO Center= -5.3D-01, 1.4D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.500472 4 C s 159 -9.496349 6 C s 131 8.129046 5 C px 162 5.518154 6 C pz 102 4.586250 4 C px 43 -3.714859 2 C s 201 -3.645245 8 C pz 161 -3.616036 6 C py 46 3.132431 2 C pz 178 -2.561653 7 H s Vector 58 Occ=0.000000D+00 E= 1.096735D-01 MO Center= 5.8D-01, 2.2D-01, -8.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.281120 6 C s 130 15.506148 5 C s 198 -14.329760 8 C s 101 -11.548447 4 C s 160 7.939904 6 C px 285 -7.266185 11 N s 162 -5.488544 6 C pz 199 -5.066957 8 C px 102 -4.707017 4 C px 200 -4.247837 8 C py Vector 59 Occ=0.000000D+00 E= 1.184882D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.040797 8 C s 43 10.738107 2 C s 161 4.502899 6 C py 314 -4.229451 13 H s 101 -3.984422 4 C s 132 3.927314 5 C py 133 -3.659499 5 C pz 334 -3.677292 15 H s 344 -3.631897 16 H s 200 3.248317 8 C py Vector 60 Occ=0.000000D+00 E= 1.235415D-01 MO Center= 8.6D-01, 3.2D-01, 5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.152213 4 C s 159 -15.962557 6 C s 131 8.695453 5 C px 178 7.554778 7 H s 130 -6.970707 5 C s 43 -4.917693 2 C s 162 -3.506636 6 C pz 102 3.421429 4 C px 304 2.563031 12 H s 133 2.498357 5 C pz Vector 61 Occ=0.000000D+00 E= 1.304584D-01 MO Center= 5.5D-01, 3.3D-02, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.336894 8 C s 43 17.208803 2 C s 104 -8.583712 4 C pz 161 -8.101754 6 C py 159 7.619398 6 C s 131 7.030730 5 C px 101 -5.966597 4 C s 178 -5.693752 7 H s 130 5.245664 5 C s 133 5.013225 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355059D-01 MO Center= -6.4D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.092691 8 C s 130 -8.021561 5 C s 178 6.611378 7 H s 132 5.577019 5 C py 101 -5.521500 4 C s 159 -5.436144 6 C s 161 5.317755 6 C py 334 -4.777882 15 H s 43 4.317212 2 C s 102 4.224392 4 C px Vector 63 Occ=0.000000D+00 E= 1.398635D-01 MO Center= 6.8D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.451106 8 C s 159 24.984798 6 C s 130 19.015797 5 C s 101 -17.529739 4 C s 161 -10.839981 6 C py 162 -9.392188 6 C pz 131 -8.347461 5 C px 285 -7.210969 11 N s 133 6.815612 5 C pz 199 -6.814018 8 C px Vector 64 Occ=0.000000D+00 E= 1.438752D-01 MO Center= 3.5D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.509147 8 C s 101 21.184513 4 C s 159 -18.377765 6 C s 43 -16.410930 2 C s 130 -11.469172 5 C s 161 7.977607 6 C py 46 6.618652 2 C pz 200 6.601046 8 C py 104 5.480872 4 C pz 344 5.326693 16 H s Vector 65 Occ=0.000000D+00 E= 1.476233D-01 MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.433259 14 H s 103 8.118960 4 C py 101 -7.852611 4 C s 130 -5.635242 5 C s 314 -4.620067 13 H s 43 4.248087 2 C s 199 4.100542 8 C px 344 3.893257 16 H s 162 -3.379319 6 C pz 133 3.157955 5 C pz Vector 66 Occ=0.000000D+00 E= 1.512162D-01 MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.295795 4 C s 178 -7.959112 7 H s 43 -7.863516 2 C s 162 7.656271 6 C pz 132 -6.568728 5 C py 103 6.248415 4 C py 160 6.147301 6 C px 285 -5.594979 11 N s 133 -5.084275 5 C pz 314 -4.866091 13 H s Vector 67 Occ=0.000000D+00 E= 1.616870D-01 MO Center= 6.1D-03, 2.1D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.162653 4 C s 198 8.323632 8 C s 344 7.739132 16 H s 324 -7.091380 14 H s 132 6.929662 5 C py 159 -6.052197 6 C s 133 5.385468 5 C pz 160 5.079473 6 C px 334 -5.088100 15 H s 103 -3.956843 4 C py Vector 68 Occ=0.000000D+00 E= 1.654196D-01 MO Center= -1.8D-01, 4.1D-01, -2.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.865723 2 C s 198 -15.741308 8 C s 102 12.515438 4 C px 161 -9.307126 6 C py 159 -8.682574 6 C s 160 8.638205 6 C px 131 7.451847 5 C px 46 -7.037468 2 C pz 133 5.967917 5 C pz 130 -5.557792 5 C s Vector 69 Occ=0.000000D+00 E= 1.682155D-01 MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.617691 4 C s 159 -18.384469 6 C s 43 -15.849527 2 C s 131 7.541185 5 C px 161 -5.922391 6 C py 102 5.711644 4 C px 198 -5.545576 8 C s 104 4.862720 4 C pz 133 4.302407 5 C pz 46 3.729347 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741877D-01 MO Center= 2.0D-01, 8.4D-01, 9.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.602567 2 C s 130 -23.918573 5 C s 159 -20.843647 6 C s 198 14.986474 8 C s 131 8.953369 5 C px 102 8.402338 4 C px 334 6.900169 15 H s 132 -6.268690 5 C py 324 5.476439 14 H s 103 5.376691 4 C py Vector 71 Occ=0.000000D+00 E= 1.813368D-01 MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.039353 4 C s 43 -19.166036 2 C s 159 -14.464998 6 C s 132 -9.632620 5 C py 104 8.092656 4 C pz 103 7.150485 4 C py 131 6.175678 5 C px 162 6.007963 6 C pz 334 4.963552 15 H s 46 4.445499 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985325D-01 MO Center= 1.8D+00, 6.4D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.526360 4 C s 159 -24.872451 6 C s 131 13.865103 5 C px 130 -11.287455 5 C s 102 9.541863 4 C px 198 6.564064 8 C s 178 6.019477 7 H s 133 3.852951 5 C pz 334 -3.716497 15 H s 132 -3.069577 5 C py Vector 73 Occ=0.000000D+00 E= 2.028125D-01 MO Center= 1.2D+00, 4.2D-01, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.828390 4 C s 159 -32.798615 6 C s 198 20.227729 8 C s 130 -18.100412 5 C s 131 15.144342 5 C px 162 12.156826 6 C pz 43 -9.159755 2 C s 102 8.801416 4 C px 285 6.854109 11 N s 178 -6.606903 7 H s Vector 74 Occ=0.000000D+00 E= 2.130656D-01 MO Center= 1.0D+00, -2.5D-03, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.949979 4 C s 43 -28.143120 2 C s 198 -27.335072 8 C s 130 12.332595 5 C s 132 -10.369254 5 C py 161 -10.258073 6 C py 285 9.126756 11 N s 162 8.827160 6 C pz 104 8.490898 4 C pz 131 8.200616 5 C px Vector 75 Occ=0.000000D+00 E= 2.186426D-01 MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.631232 8 C s 101 14.179884 4 C s 285 -9.014751 11 N s 162 7.502537 6 C pz 160 7.439309 6 C px 43 -7.360177 2 C s 178 -7.307145 7 H s 155 6.281315 6 C s 200 5.053885 8 C py 159 -4.660488 6 C s Vector 76 Occ=0.000000D+00 E= 2.265203D-01 MO Center= 3.3D-01, 8.6D-02, 2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.910725 2 C s 161 -6.451609 6 C py 159 -6.131033 6 C s 198 -6.041350 8 C s 101 5.562322 4 C s 162 -4.302882 6 C pz 131 4.162870 5 C px 102 4.060270 4 C px 14 -4.022952 1 O s 304 -3.974141 12 H s Vector 77 Occ=0.000000D+00 E= 2.335219D-01 MO Center= -2.9D-01, -6.6D-01, 4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.779227 8 C s 130 -10.782372 5 C s 159 -9.068887 6 C s 161 7.569135 6 C py 43 5.608250 2 C s 133 -4.674576 5 C pz 194 -3.702044 8 C s 160 3.438207 6 C px 200 3.226322 8 C py 126 2.583204 5 C s Vector 78 Occ=0.000000D+00 E= 2.421118D-01 MO Center= -1.6D-01, 5.5D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.858103 4 C s 43 13.900152 2 C s 198 10.226476 8 C s 104 -8.394734 4 C pz 130 -8.115778 5 C s 132 7.061111 5 C py 133 6.150283 5 C pz 334 -4.571964 15 H s 343 3.813564 16 H s 344 3.747802 16 H s Vector 79 Occ=0.000000D+00 E= 2.453385D-01 MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.359149 2 C s 101 -11.478923 4 C s 159 5.369512 6 C s 39 5.202146 2 C s 285 5.121828 11 N s 198 -4.830765 8 C s 14 -4.637529 1 O s 194 -4.562065 8 C s 46 -3.105098 2 C pz 227 2.895156 9 O s Vector 80 Occ=0.000000D+00 E= 2.549665D-01 MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.509890 8 C s 43 -12.112649 2 C s 161 8.322972 6 C py 285 -5.479215 11 N s 101 4.739070 4 C s 103 4.683035 4 C py 133 -4.505694 5 C pz 131 -4.057823 5 C px 104 3.838666 4 C pz 160 3.683104 6 C px Vector 81 Occ=0.000000D+00 E= 2.623729D-01 MO Center= 9.6D-02, 1.0D+00, -3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.954621 2 C s 101 -14.316192 4 C s 130 -10.619424 5 C s 131 9.901733 5 C px 104 -9.318581 4 C pz 46 -7.686216 2 C pz 344 -6.551622 16 H s 102 6.367492 4 C px 14 -5.928995 1 O s 44 5.827315 2 C px Vector 82 Occ=0.000000D+00 E= 2.654192D-01 MO Center= 2.7D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.051429 6 C s 130 13.903253 5 C s 101 -12.668876 4 C s 198 -10.770573 8 C s 285 -9.221898 11 N s 103 7.645963 4 C py 132 -5.428564 5 C py 43 5.385570 2 C s 126 -5.409174 5 C s 178 -5.055026 7 H s Vector 83 Occ=0.000000D+00 E= 2.728546D-01 MO Center= 9.3D-01, -7.5D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.756396 6 C s 285 -10.051240 11 N s 101 -9.282088 4 C s 178 -6.139296 7 H s 131 -6.033517 5 C px 160 5.896976 6 C px 130 5.836293 5 C s 198 4.694780 8 C s 133 -4.143608 5 C pz 161 3.856199 6 C py Vector 84 Occ=0.000000D+00 E= 2.826914D-01 MO Center= 2.8D-01, -6.7D-01, 1.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.823702 4 C s 159 -25.716106 6 C s 43 -19.353808 2 C s 198 16.403727 8 C s 130 -11.430502 5 C s 162 9.112340 6 C pz 104 8.846679 4 C pz 161 8.760224 6 C py 285 6.921621 11 N s 131 6.370548 5 C px Vector 85 Occ=0.000000D+00 E= 2.906635D-01 MO Center= 3.5D-01, -2.5D-01, -4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.710466 8 C s 159 -23.739475 6 C s 130 -18.976827 5 C s 101 18.595067 4 C s 285 14.053968 11 N s 162 12.264306 6 C pz 160 -10.268132 6 C px 43 -8.351911 2 C s 161 8.011338 6 C py 178 -7.659327 7 H s Vector 86 Occ=0.000000D+00 E= 2.947724D-01 MO Center= -3.4D-01, 8.3D-02, 4.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.389339 4 C s 159 -34.610980 6 C s 198 22.584489 8 C s 130 -18.275413 5 C s 43 -12.407895 2 C s 285 6.880916 11 N s 131 6.845979 5 C px 200 6.301697 8 C py 102 5.644699 4 C px 104 4.607267 4 C pz Vector 87 Occ=0.000000D+00 E= 3.011972D-01 MO Center= -2.4D-01, -4.3D-01, -9.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.233393 4 C s 43 -13.197986 2 C s 160 -7.959241 6 C px 103 7.516509 4 C py 285 7.231660 11 N s 198 -6.041362 8 C s 324 6.041866 14 H s 159 -5.909614 6 C s 132 -5.840543 5 C py 162 5.326889 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077596D-01 MO Center= 4.1D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.853746 11 N s 198 -4.935240 8 C s 200 -4.318963 8 C py 131 -4.234506 5 C px 353 -3.866860 17 H s 103 -3.208745 4 C py 101 -3.177851 4 C s 363 -3.161393 18 H s 159 3.037063 6 C s 43 2.783277 2 C s Vector 89 Occ=0.000000D+00 E= 3.112288D-01 MO Center= -2.5D-01, -6.7D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.992475 4 C s 159 -12.013091 6 C s 198 11.109801 8 C s 160 6.690781 6 C px 285 -6.287047 11 N s 43 -6.161330 2 C s 161 6.064583 6 C py 103 -5.836920 4 C py 130 -5.260902 5 C s 303 4.978020 12 H s Vector 90 Occ=0.000000D+00 E= 3.158842D-01 MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.860303 4 C s 159 -8.927691 6 C s 43 -8.554081 2 C s 160 7.119838 6 C px 198 4.734232 8 C s 130 -4.438845 5 C s 14 3.783224 1 O s 324 -3.758070 14 H s 39 -3.604757 2 C s 194 -3.565502 8 C s Vector 91 Occ=0.000000D+00 E= 3.228988D-01 MO Center= -2.5D-01, -3.6D-01, -9.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.923178 4 C s 162 8.494358 6 C pz 198 -7.576528 8 C s 159 -6.822813 6 C s 43 -6.397256 2 C s 324 -4.497671 14 H s 161 -4.473464 6 C py 178 -4.240947 7 H s 256 4.012040 10 O s 103 -3.814499 4 C py Vector 92 Occ=0.000000D+00 E= 3.285562D-01 MO Center= -3.4D-01, 2.5D-01, 3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.414219 4 C s 43 -24.283148 2 C s 159 -15.116736 6 C s 162 9.512436 6 C pz 160 -8.339823 6 C px 198 7.573329 8 C s 303 7.035044 12 H s 131 6.077362 5 C px 104 5.302925 4 C pz 14 -4.527516 1 O s Vector 93 Occ=0.000000D+00 E= 3.319559D-01 MO Center= -9.0D-02, 1.0D+00, 5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.336867 4 C s 43 -10.388995 2 C s 162 -6.503905 6 C pz 178 5.578447 7 H s 130 5.319977 5 C s 256 -5.020546 10 O s 159 -4.807729 6 C s 103 -4.612158 4 C py 39 -4.537361 2 C s 160 4.021066 6 C px Vector 94 Occ=0.000000D+00 E= 3.410707D-01 MO Center= -8.0D-01, -6.0D-01, 3.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.657282 8 C s 43 -8.780365 2 C s 161 8.621823 6 C py 103 8.531962 4 C py 314 -6.773947 13 H s 102 -6.648998 4 C px 160 -4.255384 6 C px 201 4.260181 8 C pz 130 -4.219929 5 C s 131 -4.101972 5 C px Vector 95 Occ=0.000000D+00 E= 3.422401D-01 MO Center= -7.5D-01, -1.6D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.529594 4 C s 159 -18.228623 6 C s 198 16.736525 8 C s 130 -9.185079 5 C s 160 8.090715 6 C px 285 -7.128064 11 N s 161 4.874254 6 C py 102 4.656218 4 C px 256 -4.053112 10 O s 162 3.435284 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565157D-01 MO Center= -7.9D-01, 9.0D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.336092 11 N s 43 7.814473 2 C s 178 6.148193 7 H s 162 -5.814716 6 C pz 46 -5.452411 2 C pz 101 5.423170 4 C s 102 5.186796 4 C px 131 5.197974 5 C px 160 -5.021650 6 C px 159 -4.440066 6 C s Vector 97 Occ=0.000000D+00 E= 3.656221D-01 MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.939015 2 C s 101 -12.898016 4 C s 285 12.879096 11 N s 130 -5.921408 5 C s 160 -5.314886 6 C px 104 -5.133159 4 C pz 103 4.294539 4 C py 303 3.648742 12 H s 353 -3.438481 17 H s 72 -3.234359 3 O s Vector 98 Occ=0.000000D+00 E= 3.773978D-01 MO Center= -6.5D-02, 8.2D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.510727 5 C s 198 -26.401755 8 C s 159 23.560999 6 C s 43 -18.201859 2 C s 101 16.546158 4 C s 161 -9.359235 6 C py 285 -8.285596 11 N s 178 -6.702315 7 H s 46 6.407875 2 C pz 177 -6.417203 7 H s Vector 99 Occ=0.000000D+00 E= 3.840022D-01 MO Center= -3.7D-01, 1.1D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.385275 2 C s 130 -13.738493 5 C s 159 -12.265022 6 C s 198 7.159935 8 C s 72 -7.075199 3 O s 102 5.638583 4 C px 131 5.071256 5 C px 46 -4.952778 2 C pz 285 -4.810619 11 N s 324 4.460558 14 H s Vector 100 Occ=0.000000D+00 E= 3.933744D-01 MO Center= 6.3D-01, -6.2D-01, -8.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.400251 4 C s 159 -25.925454 6 C s 256 14.664410 10 O s 198 -13.660284 8 C s 131 12.704530 5 C px 102 10.601823 4 C px 285 10.273379 11 N s 162 9.229228 6 C pz 132 -8.227961 5 C py 130 -7.752044 5 C s Vector 101 Occ=0.000000D+00 E= 4.031452D-01 MO Center= -5.1D-01, -6.8D-01, -5.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.225806 4 C s 159 -17.104309 6 C s 285 10.591379 11 N s 130 -10.174709 5 C s 162 8.786341 6 C pz 256 8.173757 10 O s 43 -7.374749 2 C s 132 -6.905454 5 C py 131 6.427846 5 C px 103 5.747813 4 C py Vector 102 Occ=0.000000D+00 E= 4.141200D-01 MO Center= 1.2D-02, -3.0D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.436757 4 C s 159 -21.629592 6 C s 198 -15.552878 8 C s 285 14.557943 11 N s 131 11.562562 5 C px 102 10.194873 4 C px 14 -9.014013 1 O s 43 8.947317 2 C s 161 -8.882624 6 C py 130 -7.029667 5 C s Vector 103 Occ=0.000000D+00 E= 4.214643D-01 MO Center= -4.6D-01, -1.7D-01, 3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.187357 2 C s 101 -22.461377 4 C s 14 -14.801388 1 O s 303 8.759601 12 H s 159 7.660426 6 C s 39 7.567402 2 C s 227 -5.016630 9 O s 45 -4.427760 2 C py 285 -4.422806 11 N s 46 -3.956174 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350237D-01 MO Center= -2.1D-01, 2.6D-01, 6.9D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.132439 4 C s 159 -11.620070 6 C s 14 -5.883491 1 O s 102 5.001956 4 C px 130 -4.836818 5 C s 126 -4.644829 5 C s 132 -4.590422 5 C py 285 4.609879 11 N s 131 4.542925 5 C px 256 -3.051875 10 O s Vector 105 Occ=0.000000D+00 E= 4.499215D-01 MO Center= 1.8D-01, -4.7D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.856784 4 C s 285 8.299060 11 N s 256 -5.829719 10 O s 162 5.046815 6 C pz 39 4.882757 2 C s 198 4.780400 8 C s 160 -4.723283 6 C px 159 -4.547417 6 C s 303 -4.502460 12 H s 43 -4.476219 2 C s Vector 106 Occ=0.000000D+00 E= 4.651377D-01 MO Center= -5.1D-01, 3.8D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.838272 2 C s 14 -8.100824 1 O s 198 -8.139045 8 C s 285 -6.668700 11 N s 39 6.058593 2 C s 103 5.770498 4 C py 227 5.546929 9 O s 132 -5.309452 5 C py 101 -4.985203 4 C s 160 4.766003 6 C px Vector 107 Occ=0.000000D+00 E= 4.702916D-01 MO Center= -1.7D-01, 3.1D-01, -3.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.829284 8 C s 159 -23.029788 6 C s 130 -20.571125 5 C s 101 12.464753 4 C s 97 10.461349 4 C s 200 8.240016 8 C py 161 7.562904 6 C py 227 -6.597297 9 O s 194 5.640487 8 C s 43 5.364310 2 C s Vector 108 Occ=0.000000D+00 E= 4.762852D-01 MO Center= 9.4D-01, 1.8D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.199482 8 C s 256 -5.908692 10 O s 194 5.542437 8 C s 126 4.745873 5 C s 155 4.738088 6 C s 200 3.854419 8 C py 161 3.729715 6 C py 227 -3.632138 9 O s 285 -3.475840 11 N s 353 3.428539 17 H s Vector 109 Occ=0.000000D+00 E= 4.957485D-01 MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.588816 3 O s 39 -5.549255 2 C s 43 -5.345897 2 C s 155 4.507561 6 C s 133 -4.436110 5 C pz 103 4.350819 4 C py 101 -4.325073 4 C s 41 -3.437761 2 C py 194 -3.436112 8 C s 344 -3.337077 16 H s Vector 110 Occ=0.000000D+00 E= 5.044506D-01 MO Center= -2.1D-02, 1.0D+00, -4.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.962355 2 C s 155 9.104258 6 C s 194 -7.087359 8 C s 133 -5.768088 5 C pz 39 5.537925 2 C s 14 -5.094849 1 O s 344 -4.316806 16 H s 72 -4.057955 3 O s 131 3.711480 5 C px 159 -3.493773 6 C s center of mass -------------- x = -0.04343687 y = -0.02334259 z = 0.03825175 moments of inertia (a.u.) ------------------ 1480.020237312280 514.148117490200 420.258236091448 514.148117490200 1521.286477647934 -315.913478600908 420.258236091448 -315.913478600908 2186.070575748327 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.094642 -0.252146 -0.252146 2.598933 1 0 1 0 0.114384 -0.552398 -0.552398 1.219181 1 0 0 1 -1.015275 -0.147266 -0.147266 -0.720742 2 2 0 0 -40.052897 -326.290293 -326.290293 612.527689 2 1 1 0 3.643940 132.072850 132.072850 -260.501759 2 1 0 1 5.541940 108.791149 108.791149 -212.040358 2 0 2 0 -54.016231 -306.169255 -306.169255 558.322280 2 0 1 1 -6.563369 -78.510298 -78.510298 150.457226 2 0 0 2 -46.792001 -134.791454 -134.791454 222.790906 Line search: step= 1.00 grad=-1.2D-06 hess= 1.0D-06 energy= -551.617630 mode=accept new step= 1.00 predicted energy= -551.617630 -------- Step 19 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.72059664 0.13429433 1.45849580 2 C 6.0000 -1.51736255 1.24883060 0.74791544 3 O 8.0000 -1.63611196 2.33311189 1.24326611 4 C 6.0000 -1.07918927 1.05701563 -0.69504823 5 C 6.0000 0.44928873 1.00637707 -0.79476320 6 C 6.0000 1.12892986 -0.10150150 0.02559983 7 H 1.0000 0.87642352 0.02731953 1.07968299 8 C 6.0000 0.57191232 -1.46288204 -0.39755255 9 O 8.0000 -0.52803866 -1.84379554 -0.07865773 10 O 8.0000 1.36597692 -2.17894047 -1.17243467 11 N 7.0000 2.57200374 -0.07689440 -0.21808729 12 H 1.0000 -1.48554952 -0.65708130 0.93817794 13 H 1.0000 -1.43246858 1.92124491 -1.25121685 14 H 1.0000 -1.52483059 0.16033832 -1.12091518 15 H 1.0000 0.85209888 1.95883355 -0.44572322 16 H 1.0000 0.73892624 0.88883885 -1.84131623 17 H 1.0000 2.19985416 -1.67196432 -1.24416346 18 H 1.0000 3.09488099 -0.33234239 0.60983862 19 H 1.0000 2.88062293 0.84383612 -0.50141779 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 573.2004027928 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.5989326168 1.2191805746 -0.7207423959 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21552E-06 Largest S eigenvalue : 6.21552E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.22D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 1036.8 Time prior to 1st pass: 1036.8 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176304287 -1.12D+03 8.40D-07 4.64D-08 1042.7 d= 0,ls=0.0,diis 2 -551.6176304342 -5.49D-09 8.77D-07 6.05D-08 1048.6 Total DFT energy = -551.617630434185 One electron energy = -1889.526698116788 Coulomb energy = 836.374773031266 Exchange-Corr. energy = -71.666108141443 Nuclear repulsion energy = 573.200402792780 Numeric. integr. density = 78.000035893565 Total iterative time = 11.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056988D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264050D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397589 10 O s 219 0.250523 9 O s 252 0.245396 10 O s 190 0.228633 8 C s Vector 12 Occ=2.000000D+00 E=-1.226767D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390633 1 O s 64 0.263023 3 O s 10 0.234819 1 O s 35 0.233335 2 C s 68 0.154501 3 O s Vector 13 Occ=2.000000D+00 E=-1.174931D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.404091 9 O s 248 -0.307384 10 O s 223 0.298222 9 O s 252 -0.200573 10 O s Vector 14 Occ=2.000000D+00 E=-1.138956D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395173 3 O s 6 -0.329928 1 O s 68 0.271082 3 O s 10 -0.214226 1 O s Vector 15 Occ=2.000000D+00 E=-1.053060D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419102 11 N s 281 0.227368 11 N s 151 0.223546 6 C s Vector 16 Occ=2.000000D+00 E=-9.240894D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304931 5 C s 93 0.265949 4 C s 277 -0.173924 11 N s Vector 17 Occ=2.000000D+00 E=-8.335164D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288489 6 C s 93 0.263373 4 C s 190 -0.162128 8 C s 277 0.162229 11 N s Vector 18 Occ=2.000000D+00 E=-7.588148D-01 MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298329 5 C s 190 -0.203775 8 C s 93 -0.167209 4 C s 35 -0.163591 2 C s Vector 19 Occ=2.000000D+00 E=-7.217019D-01 MO Center= 9.4D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259317 10 O px 190 -0.191374 8 C s 245 0.174491 10 O px 253 0.164925 10 O px 155 0.155391 6 C s Vector 20 Occ=2.000000D+00 E=-6.957804D-01 MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285184 1 O py 35 0.250104 2 C s 4 0.191854 1 O py 12 0.175810 1 O py Vector 21 Occ=2.000000D+00 E=-6.436005D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155261 8 C s Vector 22 Occ=2.000000D+00 E=-6.230846D-01 MO Center= 1.4D+00, 4.9D-02, -4.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.167948 11 N pz 362 0.162596 18 H s Vector 23 Occ=2.000000D+00 E=-6.027247D-01 MO Center= 8.8D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181625 11 N px 152 0.167630 6 C px Vector 24 Occ=2.000000D+00 E=-5.916096D-01 MO Center= -3.4D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177187 2 C s Vector 25 Occ=2.000000D+00 E=-5.772096D-01 MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201516 9 O px 101 0.155097 4 C s 224 0.150437 9 O px Vector 26 Occ=2.000000D+00 E=-5.534819D-01 MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177206 10 O pz 191 0.172897 8 C px Vector 27 Occ=2.000000D+00 E=-5.423546D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.248669 4 C s 9 -0.186094 1 O pz 66 0.158441 3 O py 159 -0.155219 6 C s 43 -0.153294 2 C s Vector 28 Occ=2.000000D+00 E=-5.318304D-01 MO Center= -5.5D-01, 7.2D-01, 4.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225341 4 C s 159 -0.176637 6 C s 36 -0.161854 2 C px Vector 29 Occ=2.000000D+00 E=-5.221795D-01 MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171826 10 O py Vector 30 Occ=2.000000D+00 E=-4.939347D-01 MO Center= -3.9D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.176920 5 C s 159 0.162203 6 C s Vector 31 Occ=2.000000D+00 E=-4.793607D-01 MO Center= -1.6D-01, -2.4D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.248515 6 C s 130 0.236018 5 C s 198 -0.214479 8 C s 250 0.177554 10 O py Vector 32 Occ=2.000000D+00 E=-4.632153D-01 MO Center= 3.2D-02, 4.4D-01, -3.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.172995 8 C s Vector 33 Occ=2.000000D+00 E=-4.484951D-01 MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221385 5 C px 94 0.210402 4 C px 127 -0.182479 5 C px Vector 34 Occ=2.000000D+00 E=-4.303308D-01 MO Center= -7.6D-01, 6.9D-01, 5.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203547 1 O pz 13 0.164170 1 O pz Vector 35 Occ=2.000000D+00 E=-4.177134D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.358359 4 C s 159 -0.336027 6 C s 222 -0.249600 9 O pz 251 0.229105 10 O pz 226 -0.224883 9 O pz 255 0.215173 10 O pz 130 -0.204689 5 C s 218 -0.167050 9 O pz 155 -0.154862 6 C s 247 0.153060 10 O pz Vector 36 Occ=2.000000D+00 E=-3.998350D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.203453 11 N pz 284 0.197549 11 N pz 221 0.195528 9 O py 225 0.188698 9 O py 283 0.158027 11 N py 281 -0.153253 11 N s Vector 37 Occ=2.000000D+00 E=-3.883076D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286793 3 O px 7 0.260949 1 O px 11 0.255772 1 O px 69 -0.251410 3 O px 61 -0.191690 3 O px 3 0.175519 1 O px Vector 38 Occ=2.000000D+00 E=-3.624887D-01 MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222522 9 O py 225 0.220129 9 O py 281 0.184793 11 N s 155 0.169527 6 C s 280 -0.163614 11 N pz 284 -0.161496 11 N pz 279 -0.159919 11 N py 283 -0.160542 11 N py 217 0.152010 9 O py Vector 39 Occ=2.000000D+00 E=-3.476122D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.444770 4 C s 67 -0.343391 3 O pz 71 -0.316589 3 O pz 159 -0.282054 6 C s 63 -0.233414 3 O pz 43 -0.198894 2 C s Vector 40 Occ=0.000000D+00 E=-2.268442D-02 MO Center= 3.3D+00, 4.3D-01, 4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.857073 2 C s 159 1.751762 6 C s 160 1.385544 6 C px 364 -1.188064 18 H s 130 1.126489 5 C s 374 -1.047252 19 H s 198 0.868597 8 C s 344 -0.775135 16 H s 334 -0.703953 15 H s 101 -0.676041 4 C s Vector 41 Occ=0.000000D+00 E=-3.270299D-03 MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.455809 4 C s 344 -2.286338 16 H s 198 2.220017 8 C s 314 -1.673010 13 H s 159 -1.396668 6 C s 364 1.218931 18 H s 178 1.129573 7 H s 133 -0.851272 5 C pz 161 0.844147 6 C py 103 0.600728 4 C py Vector 42 Occ=0.000000D+00 E= 5.782057D-03 MO Center= 1.5D+00, 7.3D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.499722 8 C s 334 2.352137 15 H s 161 1.797574 6 C py 130 -1.754976 5 C s 354 -1.440341 17 H s 131 -1.413679 5 C px 133 -1.416180 5 C pz 159 -1.386657 6 C s 43 -1.358564 2 C s 344 -1.317103 16 H s Vector 43 Occ=0.000000D+00 E= 8.063902D-03 MO Center= 6.7D-01, 1.6D-01, -7.6D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.017239 8 C s 178 2.944964 7 H s 374 -1.907639 19 H s 43 -1.895665 2 C s 162 -1.641974 6 C pz 130 1.259691 5 C s 200 -1.209518 8 C py 324 1.100705 14 H s 314 0.980466 13 H s 159 0.948587 6 C s Vector 44 Occ=0.000000D+00 E= 1.936001D-02 MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.131760 4 C s 354 2.080223 17 H s 314 -1.862159 13 H s 198 -1.228202 8 C s 159 -1.208228 6 C s 199 -1.001470 8 C px 103 0.800085 4 C py 324 -0.780983 14 H s 43 0.756726 2 C s 131 0.738562 5 C px Vector 45 Occ=0.000000D+00 E= 3.237428D-02 MO Center= -4.6D-01, 7.2D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.240187 6 C s 101 -6.768566 4 C s 130 5.635300 5 C s 198 -5.640642 8 C s 324 3.870249 14 H s 314 -3.022603 13 H s 103 2.979705 4 C py 344 -2.967402 16 H s 374 2.325198 19 H s 131 -2.233198 5 C px Vector 46 Occ=0.000000D+00 E= 3.326805D-02 MO Center= 1.1D+00, 2.4D-01, -2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.457017 4 C s 159 -4.922301 6 C s 178 4.060558 7 H s 160 3.508871 6 C px 344 3.015831 16 H s 314 -2.633859 13 H s 364 -2.152286 18 H s 133 2.094830 5 C pz 43 -1.950547 2 C s 130 -1.758228 5 C s Vector 47 Occ=0.000000D+00 E= 3.626713D-02 MO Center= 8.4D-01, 4.8D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.784919 4 C s 198 -5.428558 8 C s 43 -3.836084 2 C s 314 3.434357 13 H s 334 3.281708 15 H s 324 -2.740262 14 H s 344 -2.623553 16 H s 130 2.572927 5 C s 103 -2.525404 4 C py 354 2.355188 17 H s Vector 48 Occ=0.000000D+00 E= 4.712665D-02 MO Center= -1.2D-01, -7.4D-02, 1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.561194 2 C s 198 6.162855 8 C s 130 -5.457490 5 C s 101 -5.083998 4 C s 334 4.663508 15 H s 324 4.537560 14 H s 103 3.164420 4 C py 304 -3.101844 12 H s 344 -3.025096 16 H s 161 2.853214 6 C py Vector 49 Occ=0.000000D+00 E= 4.949409D-02 MO Center= -6.6D-01, 5.7D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.853120 4 C s 178 -4.217579 7 H s 131 3.226431 5 C px 344 -3.218617 16 H s 162 3.151802 6 C pz 132 -3.058626 5 C py 334 2.887873 15 H s 102 1.949992 4 C px 133 -1.703423 5 C pz 200 -1.570715 8 C py Vector 50 Occ=0.000000D+00 E= 5.496899D-02 MO Center= -2.4D-01, 5.4D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.471850 2 C s 198 -3.706506 8 C s 285 3.387137 11 N s 334 3.141585 15 H s 160 -2.916401 6 C px 178 -2.690392 7 H s 200 -2.403465 8 C py 131 2.330374 5 C px 132 -2.203190 5 C py 324 2.202443 14 H s Vector 51 Occ=0.000000D+00 E= 6.714702D-02 MO Center= 1.2D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.475516 8 C s 43 -5.668454 2 C s 178 -4.478644 7 H s 159 -3.844716 6 C s 101 3.674358 4 C s 314 -3.523696 13 H s 161 3.471602 6 C py 130 -3.424714 5 C s 334 3.188912 15 H s 364 3.140420 18 H s Vector 52 Occ=0.000000D+00 E= 7.889106D-02 MO Center= 6.8D-01, -1.9D-01, -2.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.532144 11 N s 101 -5.315723 4 C s 131 -3.955982 5 C px 160 -3.489333 6 C px 178 3.052822 7 H s 198 -2.874964 8 C s 324 -2.833863 14 H s 374 2.103895 19 H s 200 -2.015803 8 C py 130 -1.926838 5 C s Vector 53 Occ=0.000000D+00 E= 8.276802D-02 MO Center= -1.1D+00, 3.0D-01, 4.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.104186 4 C s 43 -11.104260 2 C s 130 4.126435 5 C s 46 3.540172 2 C pz 104 3.316054 4 C pz 162 3.283024 6 C pz 200 -3.191761 8 C py 160 -3.170832 6 C px 45 3.124047 2 C py 285 2.669881 11 N s Vector 54 Occ=0.000000D+00 E= 9.077664D-02 MO Center= 6.5D-02, -1.4D-01, -4.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.647869 4 C s 159 -8.353881 6 C s 43 -7.782460 2 C s 160 -7.486847 6 C px 285 6.330951 11 N s 324 3.935516 14 H s 178 3.841001 7 H s 198 -2.961471 8 C s 130 -2.917351 5 C s 46 2.753103 2 C pz Vector 55 Occ=0.000000D+00 E= 9.476244D-02 MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.976114 8 C s 43 9.191145 2 C s 130 -8.205629 5 C s 161 7.913767 6 C py 101 -6.746807 4 C s 104 -5.389264 4 C pz 200 3.720356 8 C py 159 -3.510565 6 C s 199 3.133424 8 C px 324 -2.825511 14 H s Vector 56 Occ=0.000000D+00 E= 9.943747D-02 MO Center= -5.0D-02, 2.7D-01, 2.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.489977 6 C s 101 6.383781 4 C s 43 4.287781 2 C s 130 -3.802784 5 C s 161 -3.709275 6 C py 102 3.113899 4 C px 131 3.119843 5 C px 200 2.749953 8 C py 72 -2.699378 3 O s 44 1.766672 2 C px Vector 57 Occ=0.000000D+00 E= 1.041470D-01 MO Center= -5.3D-01, 1.4D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.499261 4 C s 159 -9.495992 6 C s 131 8.128858 5 C px 162 5.518407 6 C pz 102 4.586076 4 C px 43 -3.714601 2 C s 201 -3.645488 8 C pz 161 -3.615579 6 C py 46 3.132134 2 C pz 178 -2.561738 7 H s Vector 58 Occ=0.000000D+00 E= 1.096732D-01 MO Center= 5.8D-01, 2.2D-01, -8.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.279659 6 C s 130 15.505664 5 C s 198 -14.329770 8 C s 101 -11.546403 4 C s 160 7.939886 6 C px 285 -7.266012 11 N s 162 -5.488415 6 C pz 199 -5.066792 8 C px 102 -4.706482 4 C px 200 -4.247685 8 C py Vector 59 Occ=0.000000D+00 E= 1.184873D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.040580 8 C s 43 10.738144 2 C s 161 4.502852 6 C py 314 -4.229106 13 H s 101 -3.984598 4 C s 132 3.927325 5 C py 133 -3.659564 5 C pz 334 -3.677284 15 H s 344 -3.631808 16 H s 200 3.248199 8 C py Vector 60 Occ=0.000000D+00 E= 1.235404D-01 MO Center= 8.6D-01, 3.2D-01, 5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.150843 4 C s 159 -15.961766 6 C s 131 8.694830 5 C px 178 7.555188 7 H s 130 -6.970552 5 C s 43 -4.917262 2 C s 162 -3.507108 6 C pz 102 3.421121 4 C px 304 2.562911 12 H s 133 2.498201 5 C pz Vector 61 Occ=0.000000D+00 E= 1.304575D-01 MO Center= 5.5D-01, 3.3D-02, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.338345 8 C s 43 17.208424 2 C s 104 -8.583721 4 C pz 161 -8.102158 6 C py 159 7.620968 6 C s 131 7.030405 5 C px 101 -5.967738 4 C s 178 -5.693832 7 H s 130 5.246843 5 C s 133 5.013251 5 C pz Vector 62 Occ=0.000000D+00 E= 1.355059D-01 MO Center= -6.4D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.090911 8 C s 130 -8.020168 5 C s 178 6.611103 7 H s 132 5.576702 5 C py 101 -5.522921 4 C s 159 -5.434129 6 C s 161 5.316975 6 C py 334 -4.777524 15 H s 43 4.318053 2 C s 102 4.223965 4 C px Vector 63 Occ=0.000000D+00 E= 1.398634D-01 MO Center= 6.9D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.452733 8 C s 159 24.987113 6 C s 130 19.017223 5 C s 101 -17.531874 4 C s 161 -10.840287 6 C py 162 -9.392109 6 C pz 131 -8.348178 5 C px 285 -7.210969 11 N s 133 6.814786 5 C pz 199 -6.813608 8 C px Vector 64 Occ=0.000000D+00 E= 1.438746D-01 MO Center= 3.5D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.506807 8 C s 101 21.182644 4 C s 159 -18.376087 6 C s 43 -16.409929 2 C s 130 -11.468136 5 C s 161 7.976473 6 C py 46 6.618545 2 C pz 200 6.600477 8 C py 104 5.480163 4 C pz 344 5.327240 16 H s Vector 65 Occ=0.000000D+00 E= 1.476228D-01 MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.434130 14 H s 103 8.119646 4 C py 101 -7.854647 4 C s 130 -5.635013 5 C s 314 -4.620546 13 H s 43 4.248678 2 C s 199 4.100683 8 C px 344 3.892292 16 H s 162 -3.378850 6 C pz 133 3.156855 5 C pz Vector 66 Occ=0.000000D+00 E= 1.512158D-01 MO Center= 1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.296019 4 C s 178 -7.959371 7 H s 43 -7.864005 2 C s 162 7.656495 6 C pz 132 -6.568494 5 C py 103 6.247468 4 C py 160 6.147487 6 C px 285 -5.595114 11 N s 133 -5.084482 5 C pz 314 -4.865537 13 H s Vector 67 Occ=0.000000D+00 E= 1.616863D-01 MO Center= 6.2D-03, 2.1D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.163716 4 C s 198 8.320756 8 C s 344 7.739388 16 H s 324 -7.091375 14 H s 132 6.929108 5 C py 159 -6.054014 6 C s 133 5.386593 5 C pz 160 5.080242 6 C px 334 -5.088415 15 H s 103 -3.957282 4 C py Vector 68 Occ=0.000000D+00 E= 1.654183D-01 MO Center= -1.8D-01, 4.1D-01, -2.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.867033 2 C s 198 -15.743778 8 C s 102 12.516142 4 C px 161 -9.307510 6 C py 159 -8.681602 6 C s 160 8.637435 6 C px 131 7.452500 5 C px 46 -7.037689 2 C pz 133 5.967397 5 C pz 130 -5.557291 5 C s Vector 69 Occ=0.000000D+00 E= 1.682143D-01 MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.616351 4 C s 159 -18.384440 6 C s 43 -15.848173 2 C s 131 7.541545 5 C px 161 -5.922341 6 C py 102 5.711971 4 C px 198 -5.545547 8 C s 104 4.862206 4 C pz 133 4.302474 5 C pz 46 3.729068 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741866D-01 MO Center= 2.0D-01, 8.4D-01, 9.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.603782 2 C s 130 -23.917242 5 C s 159 -20.840583 6 C s 198 14.985423 8 C s 131 8.952094 5 C px 102 8.401522 4 C px 334 6.899603 15 H s 132 -6.267427 5 C py 324 5.475879 14 H s 103 5.375580 4 C py Vector 71 Occ=0.000000D+00 E= 1.813366D-01 MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.041443 4 C s 43 -19.162259 2 C s 159 -14.469947 6 C s 132 -9.633584 5 C py 104 8.092021 4 C pz 103 7.151412 4 C py 131 6.177700 5 C px 162 6.008626 6 C pz 334 4.964413 15 H s 46 4.444752 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985317D-01 MO Center= 1.8D+00, 6.4D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.520777 4 C s 159 -24.868210 6 C s 131 13.863135 5 C px 130 -11.285286 5 C s 102 9.540641 4 C px 198 6.562282 8 C s 178 6.020144 7 H s 133 3.852864 5 C pz 334 -3.716713 15 H s 132 -3.068813 5 C py Vector 73 Occ=0.000000D+00 E= 2.028119D-01 MO Center= 1.2D+00, 4.2D-01, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.828219 4 C s 159 -32.800819 6 C s 198 20.229276 8 C s 130 -18.102621 5 C s 131 15.145410 5 C px 162 12.155852 6 C pz 43 -9.156866 2 C s 102 8.802483 4 C px 285 6.853860 11 N s 178 -6.605824 7 H s Vector 74 Occ=0.000000D+00 E= 2.130646D-01 MO Center= 1.0D+00, -2.5D-03, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.953356 4 C s 43 -28.145356 2 C s 198 -27.332178 8 C s 130 12.331878 5 C s 132 -10.369407 5 C py 161 -10.257180 6 C py 285 9.126213 11 N s 162 8.828409 6 C pz 104 8.491218 4 C pz 131 8.201555 5 C px Vector 75 Occ=0.000000D+00 E= 2.186416D-01 MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.633049 8 C s 101 14.179072 4 C s 285 -9.014780 11 N s 162 7.501528 6 C pz 160 7.439866 6 C px 43 -7.357591 2 C s 178 -7.306575 7 H s 155 6.280884 6 C s 200 5.054499 8 C py 159 -4.661566 6 C s Vector 76 Occ=0.000000D+00 E= 2.265184D-01 MO Center= 3.3D-01, 8.6D-02, 2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.910229 2 C s 161 -6.451440 6 C py 159 -6.131939 6 C s 198 -6.043720 8 C s 101 5.562525 4 C s 162 -4.303514 6 C pz 131 4.162425 5 C px 102 4.060497 4 C px 14 -4.023082 1 O s 304 -3.974050 12 H s Vector 77 Occ=0.000000D+00 E= 2.335185D-01 MO Center= -2.9D-01, -6.6D-01, 4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.780883 8 C s 130 -10.783379 5 C s 159 -9.068880 6 C s 161 7.569847 6 C py 43 5.609119 2 C s 133 -4.674135 5 C pz 194 -3.702161 8 C s 160 3.438257 6 C px 200 3.226681 8 C py 126 2.583319 5 C s Vector 78 Occ=0.000000D+00 E= 2.421094D-01 MO Center= -1.6D-01, 5.5D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.858798 4 C s 43 13.902108 2 C s 198 10.224872 8 C s 104 -8.395365 4 C pz 130 -8.115558 5 C s 132 7.060860 5 C py 133 6.150784 5 C pz 334 -4.571996 15 H s 343 3.813635 16 H s 344 3.747732 16 H s Vector 79 Occ=0.000000D+00 E= 2.453368D-01 MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.359640 2 C s 101 -11.480803 4 C s 159 5.370217 6 C s 39 5.201986 2 C s 285 5.121675 11 N s 198 -4.829967 8 C s 14 -4.637449 1 O s 194 -4.562171 8 C s 46 -3.105248 2 C pz 227 2.895223 9 O s Vector 80 Occ=0.000000D+00 E= 2.549640D-01 MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.510178 8 C s 43 -12.111898 2 C s 161 8.323113 6 C py 285 -5.479163 11 N s 101 4.738751 4 C s 103 4.683207 4 C py 133 -4.505441 5 C pz 131 -4.057385 5 C px 104 3.838244 4 C pz 160 3.682945 6 C px Vector 81 Occ=0.000000D+00 E= 2.623709D-01 MO Center= 9.6D-02, 1.0D+00, -3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.954284 2 C s 101 -14.314269 4 C s 130 -10.619696 5 C s 131 9.902379 5 C px 104 -9.318239 4 C pz 46 -7.686167 2 C pz 344 -6.551804 16 H s 102 6.367773 4 C px 14 -5.929052 1 O s 44 5.827389 2 C px Vector 82 Occ=0.000000D+00 E= 2.654176D-01 MO Center= 2.7D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.052369 6 C s 130 13.903877 5 C s 101 -12.669498 4 C s 198 -10.770896 8 C s 285 -9.221924 11 N s 103 7.646018 4 C py 132 -5.428438 5 C py 43 5.384961 2 C s 126 -5.409261 5 C s 178 -5.055178 7 H s Vector 83 Occ=0.000000D+00 E= 2.728538D-01 MO Center= 9.3D-01, -7.5D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.756187 6 C s 285 -10.051275 11 N s 101 -9.282011 4 C s 178 -6.139321 7 H s 131 -6.033263 5 C px 160 5.896970 6 C px 130 5.836059 5 C s 198 4.695037 8 C s 133 -4.143648 5 C pz 161 3.856333 6 C py Vector 84 Occ=0.000000D+00 E= 2.826908D-01 MO Center= 2.8D-01, -6.7D-01, 1.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.823124 4 C s 159 -25.715276 6 C s 43 -19.354366 2 C s 198 16.403388 8 C s 130 -11.429877 5 C s 162 9.112300 6 C pz 104 8.846727 4 C pz 161 8.759983 6 C py 285 6.921851 11 N s 131 6.370081 5 C px Vector 85 Occ=0.000000D+00 E= 2.906624D-01 MO Center= 3.4D-01, -2.5D-01, -4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.713892 8 C s 159 -23.744056 6 C s 130 -18.979103 5 C s 101 18.600987 4 C s 285 14.054556 11 N s 162 12.264480 6 C pz 160 -10.267583 6 C px 43 -8.354287 2 C s 161 8.012039 6 C py 178 -7.658814 7 H s Vector 86 Occ=0.000000D+00 E= 2.947716D-01 MO Center= -3.4D-01, 8.3D-02, 4.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.387783 4 C s 159 -34.607313 6 C s 198 22.578658 8 C s 130 -18.271786 5 C s 43 -12.408248 2 C s 131 6.845936 5 C px 285 6.879007 11 N s 200 6.300362 8 C py 102 5.644536 4 C px 104 4.607224 4 C pz Vector 87 Occ=0.000000D+00 E= 3.011954D-01 MO Center= -2.4D-01, -4.3D-01, -9.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.232643 4 C s 43 -13.197989 2 C s 160 -7.960142 6 C px 103 7.516336 4 C py 285 7.231620 11 N s 198 -6.041250 8 C s 324 6.041904 14 H s 159 -5.909223 6 C s 132 -5.840453 5 C py 162 5.327642 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077589D-01 MO Center= 4.1D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.854747 11 N s 198 -4.935955 8 C s 200 -4.319274 8 C py 131 -4.233642 5 C px 353 -3.866897 17 H s 103 -3.208371 4 C py 101 -3.176239 4 C s 363 -3.161417 18 H s 159 3.036226 6 C s 43 2.783137 2 C s Vector 89 Occ=0.000000D+00 E= 3.112277D-01 MO Center= -2.5D-01, -6.7D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.995766 4 C s 159 -12.015712 6 C s 198 11.111355 8 C s 160 6.691675 6 C px 285 -6.286046 11 N s 43 -6.162554 2 C s 161 6.064728 6 C py 103 -5.837389 4 C py 130 -5.262331 5 C s 303 4.978243 12 H s Vector 90 Occ=0.000000D+00 E= 3.158833D-01 MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.863272 4 C s 159 -8.928120 6 C s 43 -8.555276 2 C s 160 7.118327 6 C px 198 4.732537 8 C s 130 -4.438232 5 C s 14 3.783614 1 O s 324 -3.758511 14 H s 39 -3.605109 2 C s 194 -3.565559 8 C s Vector 91 Occ=0.000000D+00 E= 3.228988D-01 MO Center= -2.5D-01, -3.6D-01, -9.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.920136 4 C s 162 8.495908 6 C pz 198 -7.575971 8 C s 159 -6.820952 6 C s 43 -6.396841 2 C s 324 -4.497390 14 H s 161 -4.472684 6 C py 178 -4.242182 7 H s 256 4.012797 10 O s 103 -3.814006 4 C py Vector 92 Occ=0.000000D+00 E= 3.285553D-01 MO Center= -3.4D-01, 2.5D-01, 3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.414450 4 C s 43 -24.282909 2 C s 159 -15.115891 6 C s 162 9.510373 6 C pz 160 -8.340088 6 C px 198 7.572242 8 C s 303 7.034860 12 H s 131 6.077780 5 C px 104 5.303044 4 C pz 14 -4.527561 1 O s Vector 93 Occ=0.000000D+00 E= 3.319560D-01 MO Center= -9.1D-02, 1.0D+00, 5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.331207 4 C s 43 -10.385010 2 C s 162 -6.504533 6 C pz 178 5.578005 7 H s 130 5.321314 5 C s 256 -5.020727 10 O s 159 -4.804136 6 C s 103 -4.612613 4 C py 39 -4.538315 2 C s 160 4.022247 6 C px Vector 94 Occ=0.000000D+00 E= 3.410689D-01 MO Center= -8.0D-01, -6.0D-01, 3.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.653824 8 C s 43 -8.779556 2 C s 161 8.620802 6 C py 103 8.531306 4 C py 314 -6.773528 13 H s 102 -6.649800 4 C px 160 -4.257345 6 C px 201 4.260186 8 C pz 130 -4.218232 5 C s 131 -4.102487 5 C px Vector 95 Occ=0.000000D+00 E= 3.422384D-01 MO Center= -7.5D-01, -1.6D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.531956 4 C s 159 -18.229653 6 C s 198 16.739463 8 C s 130 -9.185321 5 C s 160 8.089488 6 C px 285 -7.127801 11 N s 161 4.876015 6 C py 102 4.654870 4 C px 256 -4.053077 10 O s 162 3.435739 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565163D-01 MO Center= -7.9D-01, 9.0D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.334858 11 N s 43 7.813947 2 C s 178 6.148396 7 H s 162 -5.815139 6 C pz 46 -5.452213 2 C pz 101 5.423589 4 C s 102 5.186714 4 C px 131 5.197664 5 C px 160 -5.020991 6 C px 159 -4.438860 6 C s Vector 97 Occ=0.000000D+00 E= 3.656202D-01 MO Center= -8.9D-01, 5.6D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.939592 2 C s 101 -12.896568 4 C s 285 12.879392 11 N s 130 -5.921426 5 C s 160 -5.315082 6 C px 104 -5.133180 4 C pz 103 4.294800 4 C py 303 3.648883 12 H s 353 -3.438447 17 H s 72 -3.234675 3 O s Vector 98 Occ=0.000000D+00 E= 3.773974D-01 MO Center= -6.5D-02, 8.2D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.512317 5 C s 198 -26.403048 8 C s 159 23.561973 6 C s 43 -18.205013 2 C s 101 16.547408 4 C s 161 -9.359328 6 C py 285 -8.284839 11 N s 178 -6.702221 7 H s 46 6.408684 2 C pz 177 -6.417272 7 H s Vector 99 Occ=0.000000D+00 E= 3.840026D-01 MO Center= -3.7D-01, 1.1D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.382553 2 C s 130 -13.734159 5 C s 159 -12.262276 6 C s 198 7.156088 8 C s 72 -7.075270 3 O s 102 5.638194 4 C px 131 5.071291 5 C px 46 -4.951809 2 C pz 285 -4.811132 11 N s 324 4.460268 14 H s Vector 100 Occ=0.000000D+00 E= 3.933735D-01 MO Center= 6.3D-01, -6.2D-01, -8.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.399032 4 C s 159 -25.924902 6 C s 256 14.663758 10 O s 198 -13.659866 8 C s 131 12.704244 5 C px 102 10.601536 4 C px 285 10.273546 11 N s 162 9.228622 6 C pz 132 -8.227517 5 C py 130 -7.752005 5 C s Vector 101 Occ=0.000000D+00 E= 4.031442D-01 MO Center= -5.1D-01, -6.8D-01, -5.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.227471 4 C s 159 -17.106392 6 C s 285 10.591630 11 N s 130 -10.176195 5 C s 162 8.786904 6 C pz 256 8.174583 10 O s 43 -7.374636 2 C s 132 -6.905690 5 C py 131 6.428509 5 C px 103 5.747773 4 C py Vector 102 Occ=0.000000D+00 E= 4.141180D-01 MO Center= 1.2D-02, -3.0D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.434586 4 C s 159 -21.628643 6 C s 198 -15.552916 8 C s 285 14.557497 11 N s 131 11.562307 5 C px 102 10.194886 4 C px 14 -9.015071 1 O s 43 8.949576 2 C s 161 -8.882752 6 C py 130 -7.029825 5 C s Vector 103 Occ=0.000000D+00 E= 4.214616D-01 MO Center= -4.6D-01, -1.7D-01, 3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.186611 2 C s 101 -22.465533 4 C s 14 -14.800326 1 O s 303 8.759235 12 H s 159 7.663361 6 C s 39 7.567178 2 C s 227 -5.017246 9 O s 45 -4.427585 2 C py 285 -4.424654 11 N s 46 -3.955839 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350215D-01 MO Center= -2.1D-01, 2.6D-01, 6.9D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.133298 4 C s 159 -11.621138 6 C s 14 -5.884093 1 O s 102 5.002566 4 C px 130 -4.837403 5 C s 126 -4.644931 5 C s 132 -4.590493 5 C py 285 4.609608 11 N s 131 4.543455 5 C px 256 -3.051692 10 O s Vector 105 Occ=0.000000D+00 E= 4.499187D-01 MO Center= 1.8D-01, -4.7D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.856604 4 C s 285 8.299165 11 N s 256 -5.829882 10 O s 162 5.046847 6 C pz 39 4.882834 2 C s 198 4.781174 8 C s 160 -4.723375 6 C px 159 -4.547988 6 C s 303 -4.502247 12 H s 43 -4.475683 2 C s Vector 106 Occ=0.000000D+00 E= 4.651358D-01 MO Center= -5.1D-01, 3.8D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.838889 2 C s 14 -8.100737 1 O s 198 -8.139718 8 C s 285 -6.668724 11 N s 39 6.058625 2 C s 103 5.770578 4 C py 227 5.547086 9 O s 132 -5.309572 5 C py 101 -4.985680 4 C s 160 4.765936 6 C px Vector 107 Occ=0.000000D+00 E= 4.702891D-01 MO Center= -1.7D-01, 3.1D-01, -3.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.830305 8 C s 159 -23.029897 6 C s 130 -20.571404 5 C s 101 12.464504 4 C s 97 10.461323 4 C s 200 8.240312 8 C py 161 7.563144 6 C py 227 -6.597549 9 O s 194 5.640801 8 C s 43 5.365008 2 C s Vector 108 Occ=0.000000D+00 E= 4.762843D-01 MO Center= 9.4D-01, 1.8D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.196919 8 C s 256 -5.908519 10 O s 194 5.542102 8 C s 126 4.745804 5 C s 155 4.738215 6 C s 200 3.853798 8 C py 161 3.729084 6 C py 227 -3.631676 9 O s 285 -3.475323 11 N s 353 3.428409 17 H s Vector 109 Occ=0.000000D+00 E= 4.957479D-01 MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.588345 3 O s 39 -5.548418 2 C s 43 -5.344224 2 C s 155 4.508964 6 C s 133 -4.436393 5 C pz 103 4.350702 4 C py 101 -4.324365 4 C s 41 -3.437858 2 C py 194 -3.436509 8 C s 344 -3.337394 16 H s Vector 110 Occ=0.000000D+00 E= 5.044493D-01 MO Center= -2.1D-02, 1.0D+00, -4.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.962611 2 C s 155 9.103559 6 C s 194 -7.087078 8 C s 133 -5.767672 5 C pz 39 5.538548 2 C s 14 -5.094674 1 O s 344 -4.316511 16 H s 72 -4.058781 3 O s 131 3.711402 5 C px 159 -3.493728 6 C s center of mass -------------- x = -0.04343687 y = -0.02334259 z = 0.03825175 moments of inertia (a.u.) ------------------ 1480.020237312280 514.148117490200 420.258236091448 514.148117490200 1521.286477647934 -315.913478600908 420.258236091448 -315.913478600908 2186.070575748327 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.094673 -0.252130 -0.252130 2.598933 1 0 1 0 0.114564 -0.552309 -0.552309 1.219181 1 0 0 1 -1.015273 -0.147266 -0.147266 -0.720742 2 2 0 0 -40.052741 -326.290215 -326.290215 612.527689 2 1 1 0 3.643392 132.072576 132.072576 -260.501759 2 1 0 1 5.541827 108.791092 108.791092 -212.040358 2 0 2 0 -54.015076 -306.168678 -306.168678 558.322280 2 0 1 1 -6.562853 -78.510040 -78.510040 150.457226 2 0 0 2 -46.791826 -134.791366 -134.791366 222.790906 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.251456 0.253779 2.756157 -0.000011 0.000053 -0.000067 2 C -2.867399 2.359948 1.413355 -0.000061 -0.000168 -0.000060 3 O -3.091803 4.408942 2.349432 0.000083 0.000042 0.000037 4 C -2.039372 1.997470 -1.313451 0.000021 -0.000069 0.000097 5 C 0.849033 1.901777 -1.501885 -0.000010 0.000178 0.000041 6 C 2.133368 -0.191810 0.048377 -0.000168 0.000064 0.000085 7 H 1.656200 0.051626 2.040305 0.000068 -0.000051 -0.000021 8 C 1.080758 -2.764446 -0.751265 0.000189 -0.000021 -0.000061 9 O -0.997848 -3.484268 -0.148642 -0.000126 0.000015 -0.000019 10 O 2.581322 -4.117600 -2.215580 0.000043 -0.000031 0.000043 11 N 4.860382 -0.145309 -0.412125 0.000057 -0.000031 -0.000077 12 H -2.807282 -1.241704 1.772899 0.000004 0.000048 0.000030 13 H -2.706973 3.630626 -2.364457 -0.000031 -0.000035 -0.000029 14 H -2.881512 0.302995 -2.118223 -0.000001 0.000026 -0.000002 15 H 1.610233 3.701659 -0.842295 0.000056 -0.000029 -0.000029 16 H 1.396368 1.679662 -3.479583 -0.000040 -0.000043 -0.000009 17 H 4.157122 -3.159554 -2.351128 -0.000048 -0.000000 0.000000 18 H 5.848477 -0.628036 1.152428 -0.000016 0.000034 0.000030 19 H 5.443588 1.594619 -0.947542 -0.000011 0.000017 0.000010 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.40 | ---------------------------------------- | WALL | 0.01 | 11.42 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 19 -551.61763043 -8.3D-07 0.00011 0.00002 0.00139 0.00386 1074.0 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33732 -0.00011 2 Stretch 1 12 0.97583 -0.00005 3 Stretch 2 3 1.19797 0.00005 4 Stretch 2 4 1.52018 -0.00007 5 Stretch 4 5 1.53256 -0.00001 6 Stretch 4 13 1.08675 -0.00000 7 Stretch 4 14 1.08811 -0.00002 8 Stretch 5 6 1.53698 -0.00000 9 Stretch 5 15 1.09145 -0.00001 10 Stretch 5 16 1.09224 0.00000 11 Stretch 6 7 1.09153 -0.00004 12 Stretch 6 8 1.53058 0.00003 13 Stretch 6 11 1.46371 0.00003 14 Stretch 8 9 1.20693 0.00011 15 Stretch 8 10 1.32050 -0.00001 16 Stretch 10 17 0.97853 -0.00004 17 Stretch 11 18 1.01199 0.00001 18 Stretch 11 19 1.01157 0.00001 19 Bend 1 2 3 121.30184 -0.00001 20 Bend 1 2 4 116.29571 0.00002 21 Bend 2 1 12 110.85189 -0.00001 22 Bend 2 4 5 110.69534 -0.00002 23 Bend 2 4 13 106.96190 0.00001 24 Bend 2 4 14 110.94266 0.00000 25 Bend 3 2 4 122.36190 -0.00002 26 Bend 4 5 6 115.47410 -0.00002 27 Bend 4 5 15 108.56832 0.00003 28 Bend 4 5 16 109.29125 -0.00000 29 Bend 5 4 13 108.49311 -0.00000 30 Bend 5 4 14 110.84058 0.00002 31 Bend 5 6 7 109.15196 0.00001 32 Bend 5 6 8 109.42928 0.00001 33 Bend 5 6 11 109.57123 -0.00001 34 Bend 6 5 15 107.16570 -0.00001 35 Bend 6 5 16 108.45729 0.00001 36 Bend 6 8 9 122.63845 -0.00002 37 Bend 6 8 10 115.19549 0.00002 38 Bend 6 11 18 111.65090 -0.00003 39 Bend 6 11 19 111.26744 -0.00001 40 Bend 7 6 8 106.72412 0.00000 41 Bend 7 6 11 112.75924 -0.00001 42 Bend 8 6 11 109.13042 -0.00000 43 Bend 8 10 17 105.93288 -0.00002 44 Bend 9 8 10 122.13668 0.00000 45 Bend 13 4 14 108.77771 -0.00001 46 Bend 15 5 16 107.60551 -0.00000 47 Bend 18 11 19 107.53378 0.00001 48 Torsion 1 2 4 5 -90.13960 -0.00002 49 Torsion 1 2 4 13 151.84469 -0.00001 50 Torsion 1 2 4 14 33.35038 -0.00000 51 Torsion 2 4 5 6 58.58226 0.00001 52 Torsion 2 4 5 15 -61.74324 0.00001 53 Torsion 2 4 5 16 -178.84889 -0.00001 54 Torsion 3 2 1 12 -173.54990 0.00001 55 Torsion 3 2 4 5 87.57079 -0.00003 56 Torsion 3 2 4 13 -30.44492 -0.00003 57 Torsion 3 2 4 14 -148.93924 -0.00002 58 Torsion 4 2 1 12 4.18665 -0.00000 59 Torsion 4 5 6 7 -59.05318 -0.00001 60 Torsion 4 5 6 8 57.40352 0.00001 61 Torsion 4 5 6 11 177.02180 0.00000 62 Torsion 5 6 8 9 -74.37566 0.00001 63 Torsion 5 6 8 10 103.69021 0.00001 64 Torsion 5 6 11 18 145.70575 -0.00001 65 Torsion 5 6 11 19 25.55143 0.00001 66 Torsion 6 5 4 13 175.65951 0.00000 67 Torsion 6 5 4 14 -64.96654 -0.00000 68 Torsion 6 8 10 17 4.38852 -0.00001 69 Torsion 7 6 5 15 62.03366 0.00001 70 Torsion 7 6 5 16 177.93540 0.00001 71 Torsion 7 6 8 9 43.60911 0.00003 72 Torsion 7 6 8 10 -138.32501 0.00003 73 Torsion 7 6 11 18 23.92032 -0.00002 74 Torsion 7 6 11 19 -96.23400 0.00000 75 Torsion 8 6 5 15 178.49035 0.00002 76 Torsion 8 6 5 16 -65.60791 0.00002 77 Torsion 8 6 11 18 -94.49275 -0.00001 78 Torsion 8 6 11 19 145.35292 0.00001 79 Torsion 9 8 6 11 165.73523 0.00002 80 Torsion 9 8 10 17 -177.53488 -0.00001 81 Torsion 10 8 6 11 -16.19889 0.00002 82 Torsion 11 6 5 15 -61.89136 0.00002 83 Torsion 11 6 5 16 54.01038 0.00002 84 Torsion 13 4 5 15 55.33400 0.00001 85 Torsion 13 4 5 16 -61.77165 -0.00001 86 Torsion 14 4 5 15 174.70796 0.00000 87 Torsion 14 4 5 16 57.60231 -0.00001 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21325E-06 Largest S eigenvalue : 6.21325E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.21D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 1061.5 Time prior to 1st pass: 1061.5 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176241532 -1.12D+03 2.53D-05 3.79D-05 1067.5 d= 0,ls=0.0,diis 2 -551.6176306827 -6.53D-06 4.39D-06 1.91D-06 1073.3 d= 0,ls=0.0,diis 3 -551.6176309608 -2.78D-07 2.40D-06 1.56D-06 1079.2 Total DFT energy = -551.617630960758 One electron energy = -1889.478433794429 Coulomb energy = 836.350330193329 Exchange-Corr. energy = -71.665988869905 Nuclear repulsion energy = 573.176461510247 Numeric. integr. density = 78.000036042613 Total iterative time = 17.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056987D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264105D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397603 10 O s 219 0.250529 9 O s 252 0.245401 10 O s 190 0.228627 8 C s Vector 12 Occ=2.000000D+00 E=-1.226683D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390256 1 O s 64 0.263498 3 O s 10 0.234602 1 O s 35 0.233388 2 C s 68 0.154857 3 O s Vector 13 Occ=2.000000D+00 E=-1.174981D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.404079 9 O s 248 -0.307389 10 O s 223 0.298210 9 O s 252 -0.200594 10 O s Vector 14 Occ=2.000000D+00 E=-1.138949D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394904 3 O s 6 -0.330356 1 O s 68 0.270951 3 O s 10 -0.214490 1 O s Vector 15 Occ=2.000000D+00 E=-1.053102D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419118 11 N s 281 0.227423 11 N s 151 0.223539 6 C s Vector 16 Occ=2.000000D+00 E=-9.240797D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304959 5 C s 93 0.265914 4 C s 277 -0.173907 11 N s Vector 17 Occ=2.000000D+00 E=-8.335186D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288476 6 C s 93 0.263379 4 C s 190 -0.162106 8 C s 277 0.162217 11 N s Vector 18 Occ=2.000000D+00 E=-7.588112D-01 MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298264 5 C s 190 -0.203892 8 C s 93 -0.167288 4 C s 35 -0.163546 2 C s Vector 19 Occ=2.000000D+00 E=-7.217486D-01 MO Center= 9.4D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259280 10 O px 190 -0.191369 8 C s 245 0.174464 10 O px 253 0.164894 10 O px 155 0.155287 6 C s Vector 20 Occ=2.000000D+00 E=-6.957154D-01 MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285115 1 O py 35 0.250282 2 C s 4 0.191807 1 O py 12 0.175760 1 O py Vector 21 Occ=2.000000D+00 E=-6.435812D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155409 8 C s Vector 22 Occ=2.000000D+00 E=-6.231310D-01 MO Center= 1.4D+00, 4.8D-02, -4.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.167865 11 N pz 362 0.162732 18 H s Vector 23 Occ=2.000000D+00 E=-6.027727D-01 MO Center= 8.9D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181566 11 N px 152 0.167682 6 C px Vector 24 Occ=2.000000D+00 E=-5.915995D-01 MO Center= -3.4D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177284 2 C s Vector 25 Occ=2.000000D+00 E=-5.772167D-01 MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201569 9 O px 101 0.154897 4 C s 224 0.150470 9 O px Vector 26 Occ=2.000000D+00 E=-5.535186D-01 MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177258 10 O pz 191 0.173060 8 C px Vector 27 Occ=2.000000D+00 E=-5.423546D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.248228 4 C s 9 -0.185826 1 O pz 66 0.158640 3 O py 159 -0.155027 6 C s 43 -0.152735 2 C s Vector 28 Occ=2.000000D+00 E=-5.318798D-01 MO Center= -5.5D-01, 7.3D-01, 4.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.226134 4 C s 159 -0.176767 6 C s 36 -0.161885 2 C px Vector 29 Occ=2.000000D+00 E=-5.221738D-01 MO Center= -2.9D-01, 5.5D-01, 5.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171744 10 O py Vector 30 Occ=2.000000D+00 E=-4.939256D-01 MO Center= -3.8D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.176100 5 C s 159 0.161377 6 C s Vector 31 Occ=2.000000D+00 E=-4.793265D-01 MO Center= -1.6D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.249092 6 C s 130 0.236785 5 C s 198 -0.215123 8 C s 250 0.177362 10 O py Vector 32 Occ=2.000000D+00 E=-4.632424D-01 MO Center= 3.1D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.172688 8 C s Vector 33 Occ=2.000000D+00 E=-4.484936D-01 MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221350 5 C px 94 0.210388 4 C px 127 -0.182516 5 C px Vector 34 Occ=2.000000D+00 E=-4.303010D-01 MO Center= -7.6D-01, 6.9D-01, 5.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203688 1 O pz 13 0.164293 1 O pz Vector 35 Occ=2.000000D+00 E=-4.177499D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.358431 4 C s 159 -0.335869 6 C s 222 -0.249556 9 O pz 251 0.229016 10 O pz 226 -0.224830 9 O pz 255 0.215083 10 O pz 130 -0.205009 5 C s 218 -0.167021 9 O pz 155 -0.154450 6 C s 247 0.153000 10 O pz Vector 36 Occ=2.000000D+00 E=-3.998340D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.203654 11 N pz 284 0.197719 11 N pz 221 0.195478 9 O py 225 0.188651 9 O py 283 0.157820 11 N py 281 -0.153422 11 N s Vector 37 Occ=2.000000D+00 E=-3.883044D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286684 3 O px 7 0.261085 1 O px 11 0.255928 1 O px 69 -0.251298 3 O px 61 -0.191622 3 O px 3 0.175608 1 O px Vector 38 Occ=2.000000D+00 E=-3.624701D-01 MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222349 9 O py 225 0.219933 9 O py 281 0.184976 11 N s 155 0.169302 6 C s 280 -0.163951 11 N pz 284 -0.161834 11 N pz 279 -0.159895 11 N py 283 -0.160574 11 N py 217 0.151888 9 O py Vector 39 Occ=2.000000D+00 E=-3.476432D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.444879 4 C s 67 -0.343359 3 O pz 71 -0.316523 3 O pz 159 -0.281964 6 C s 63 -0.233394 3 O pz 43 -0.198463 2 C s Vector 40 Occ=0.000000D+00 E=-2.270415D-02 MO Center= 3.3D+00, 4.3D-01, 4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.854821 2 C s 159 1.747632 6 C s 160 1.383601 6 C px 364 -1.187675 18 H s 130 1.126957 5 C s 374 -1.047135 19 H s 198 0.868337 8 C s 344 -0.775200 16 H s 334 -0.704379 15 H s 101 -0.673299 4 C s Vector 41 Occ=0.000000D+00 E=-3.276925D-03 MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.448763 4 C s 344 -2.287286 16 H s 198 2.218890 8 C s 314 -1.671602 13 H s 159 -1.393927 6 C s 364 1.220603 18 H s 178 1.128484 7 H s 133 -0.852664 5 C pz 161 0.845187 6 C py 103 0.600519 4 C py Vector 42 Occ=0.000000D+00 E= 5.763606D-03 MO Center= 1.5D+00, 7.4D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.494974 8 C s 334 2.350900 15 H s 161 1.795317 6 C py 130 -1.754584 5 C s 354 -1.442504 17 H s 131 -1.413550 5 C px 133 -1.414622 5 C pz 159 -1.386695 6 C s 43 -1.362066 2 C s 344 -1.315783 16 H s Vector 43 Occ=0.000000D+00 E= 8.059049D-03 MO Center= 6.7D-01, 1.6D-01, -1.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.022682 8 C s 178 2.942856 7 H s 374 -1.909925 19 H s 43 -1.886724 2 C s 162 -1.641551 6 C pz 130 1.260732 5 C s 200 -1.210874 8 C py 324 1.100768 14 H s 314 0.978527 13 H s 159 0.948152 6 C s Vector 44 Occ=0.000000D+00 E= 1.935721D-02 MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.131709 4 C s 354 2.080594 17 H s 314 -1.864592 13 H s 198 -1.218533 8 C s 159 -1.207185 6 C s 199 -1.000336 8 C px 103 0.801543 4 C py 324 -0.781724 14 H s 43 0.758014 2 C s 131 0.737862 5 C px Vector 45 Occ=0.000000D+00 E= 3.238846D-02 MO Center= -4.6D-01, 7.4D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.220630 6 C s 101 -6.752812 4 C s 130 5.633177 5 C s 198 -5.648674 8 C s 324 3.873682 14 H s 314 -3.036364 13 H s 103 2.984872 4 C py 344 -2.954908 16 H s 374 2.322562 19 H s 131 -2.228855 5 C px Vector 46 Occ=0.000000D+00 E= 3.326700D-02 MO Center= 1.1D+00, 2.4D-01, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.497505 4 C s 159 -4.960481 6 C s 178 4.065290 7 H s 160 3.521154 6 C px 344 3.030337 16 H s 314 -2.617240 13 H s 364 -2.144729 18 H s 133 2.102955 5 C pz 43 -1.934632 2 C s 130 -1.791581 5 C s Vector 47 Occ=0.000000D+00 E= 3.626632D-02 MO Center= 8.4D-01, 4.8D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.781073 4 C s 198 -5.423902 8 C s 43 -3.833807 2 C s 314 3.434615 13 H s 334 3.286691 15 H s 324 -2.734285 14 H s 344 -2.628783 16 H s 130 2.563878 5 C s 103 -2.523235 4 C py 354 2.355539 17 H s Vector 48 Occ=0.000000D+00 E= 4.711189D-02 MO Center= -1.1D-01, -7.0D-02, 1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.557774 2 C s 198 6.181807 8 C s 130 -5.456511 5 C s 101 -5.047224 4 C s 334 4.670138 15 H s 324 4.531351 14 H s 103 3.167163 4 C py 304 -3.095716 12 H s 344 -3.041826 16 H s 161 2.860524 6 C py Vector 49 Occ=0.000000D+00 E= 4.950797D-02 MO Center= -6.6D-01, 5.6D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.901599 4 C s 178 -4.213261 7 H s 131 3.232282 5 C px 344 -3.195111 16 H s 162 3.146238 6 C pz 132 -3.041063 5 C py 334 2.853347 15 H s 102 1.949092 4 C px 133 -1.684418 5 C pz 200 -1.583905 8 C py Vector 50 Occ=0.000000D+00 E= 5.495867D-02 MO Center= -2.5D-01, 5.4D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.475415 2 C s 198 -3.685766 8 C s 285 3.389377 11 N s 334 3.155812 15 H s 160 -2.914507 6 C px 178 -2.689010 7 H s 200 -2.399498 8 C py 131 2.337051 5 C px 132 -2.214573 5 C py 324 2.224789 14 H s Vector 51 Occ=0.000000D+00 E= 6.714555D-02 MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.455433 8 C s 43 -5.668746 2 C s 178 -4.477693 7 H s 159 -3.828235 6 C s 101 3.671216 4 C s 314 -3.529185 13 H s 161 3.463481 6 C py 130 -3.418903 5 C s 334 3.187994 15 H s 364 3.140003 18 H s Vector 52 Occ=0.000000D+00 E= 7.888988D-02 MO Center= 6.8D-01, -1.9D-01, -2.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.530936 11 N s 101 -5.318212 4 C s 131 -3.959395 5 C px 160 -3.487810 6 C px 178 3.050068 7 H s 198 -2.863938 8 C s 324 -2.827108 14 H s 374 2.100375 19 H s 200 -2.011841 8 C py 130 -1.933871 5 C s Vector 53 Occ=0.000000D+00 E= 8.277759D-02 MO Center= -1.1D+00, 3.0D-01, 4.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.100508 4 C s 43 -11.109344 2 C s 130 4.117536 5 C s 46 3.543695 2 C pz 104 3.319021 4 C pz 162 3.270453 6 C pz 200 -3.196396 8 C py 160 -3.173103 6 C px 45 3.129387 2 C py 285 2.676242 11 N s Vector 54 Occ=0.000000D+00 E= 9.080764D-02 MO Center= 6.6D-02, -1.4D-01, -5.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.618058 4 C s 159 -8.347047 6 C s 43 -7.738714 2 C s 160 -7.483542 6 C px 285 6.323713 11 N s 324 3.929663 14 H s 178 3.843981 7 H s 130 -2.946305 5 C s 198 -2.940726 8 C s 314 -2.760282 13 H s Vector 55 Occ=0.000000D+00 E= 9.476514D-02 MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.974445 8 C s 43 9.199175 2 C s 130 -8.197253 5 C s 161 7.913219 6 C py 101 -6.774303 4 C s 104 -5.390180 4 C pz 200 3.717529 8 C py 159 -3.497531 6 C s 199 3.133353 8 C px 324 -2.831127 14 H s Vector 56 Occ=0.000000D+00 E= 9.943553D-02 MO Center= -4.9D-02, 2.7D-01, 2.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.539746 6 C s 101 6.396414 4 C s 43 4.288531 2 C s 130 -3.857556 5 C s 161 -3.693291 6 C py 102 3.120949 4 C px 131 3.129519 5 C px 200 2.763321 8 C py 72 -2.693299 3 O s 44 1.763060 2 C px Vector 57 Occ=0.000000D+00 E= 1.041341D-01 MO Center= -5.3D-01, 1.4D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.564284 4 C s 159 -9.541594 6 C s 131 8.142364 5 C px 162 5.520583 6 C pz 102 4.589887 4 C px 43 -3.758137 2 C s 201 -3.647868 8 C pz 161 -3.606610 6 C py 46 3.136514 2 C pz 178 -2.553011 7 H s Vector 58 Occ=0.000000D+00 E= 1.096714D-01 MO Center= 5.8D-01, 2.3D-01, -8.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.206431 6 C s 130 15.485525 5 C s 198 -14.288623 8 C s 101 -11.485215 4 C s 160 7.932369 6 C px 285 -7.252750 11 N s 162 -5.489798 6 C pz 199 -5.066578 8 C px 102 -4.690418 4 C px 200 -4.232580 8 C py Vector 59 Occ=0.000000D+00 E= 1.184770D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.062325 8 C s 43 10.763898 2 C s 161 4.509670 6 C py 314 -4.226309 13 H s 101 -4.006250 4 C s 132 3.924183 5 C py 133 -3.668844 5 C pz 334 -3.671743 15 H s 344 -3.633670 16 H s 200 3.250198 8 C py Vector 60 Occ=0.000000D+00 E= 1.235405D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.104276 4 C s 159 -15.932742 6 C s 131 8.680544 5 C px 178 7.560685 7 H s 130 -6.991258 5 C s 43 -4.880167 2 C s 162 -3.517219 6 C pz 102 3.417841 4 C px 304 2.563790 12 H s 133 2.479795 5 C pz Vector 61 Occ=0.000000D+00 E= 1.304356D-01 MO Center= 5.6D-01, 3.5D-02, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.374310 8 C s 43 17.184209 2 C s 104 -8.574451 4 C pz 161 -8.123402 6 C py 159 7.611595 6 C s 131 7.056244 5 C px 101 -5.930228 4 C s 178 -5.712846 7 H s 130 5.284490 5 C s 133 5.009828 5 C pz Vector 62 Occ=0.000000D+00 E= 1.354881D-01 MO Center= -6.4D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.004686 8 C s 130 -7.955793 5 C s 178 6.581223 7 H s 101 -5.538778 4 C s 132 5.565780 5 C py 159 -5.365291 6 C s 161 5.275613 6 C py 334 -4.774368 15 H s 43 4.375704 2 C s 102 4.211037 4 C px Vector 63 Occ=0.000000D+00 E= 1.398665D-01 MO Center= 6.4D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.504809 8 C s 159 24.968592 6 C s 130 19.065470 5 C s 101 -17.468396 4 C s 161 -10.876785 6 C py 162 -9.372398 6 C pz 131 -8.329115 5 C px 285 -7.196202 11 N s 133 6.829212 5 C pz 199 -6.820293 8 C px Vector 64 Occ=0.000000D+00 E= 1.438669D-01 MO Center= 4.0D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.489625 8 C s 101 21.252835 4 C s 159 -18.358886 6 C s 43 -16.425397 2 C s 130 -11.468951 5 C s 161 7.967232 6 C py 46 6.621572 2 C pz 200 6.600486 8 C py 104 5.475663 4 C pz 344 5.307200 16 H s Vector 65 Occ=0.000000D+00 E= 1.476513D-01 MO Center= -4.4D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.426650 14 H s 103 8.117490 4 C py 101 -7.822627 4 C s 130 -5.674671 5 C s 314 -4.605824 13 H s 43 4.213558 2 C s 199 4.082721 8 C px 344 3.919321 16 H s 162 -3.403753 6 C pz 133 3.188199 5 C pz Vector 66 Occ=0.000000D+00 E= 1.511741D-01 MO Center= 1.0D+00, 9.0D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.235065 4 C s 178 -7.965919 7 H s 43 -7.779535 2 C s 162 7.656623 6 C pz 132 -6.585446 5 C py 103 6.270747 4 C py 160 6.121978 6 C px 285 -5.575668 11 N s 133 -5.095316 5 C pz 314 -4.880703 13 H s Vector 67 Occ=0.000000D+00 E= 1.617089D-01 MO Center= 3.2D-03, 2.1D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.183476 4 C s 198 8.424174 8 C s 344 7.737973 16 H s 324 -7.064281 14 H s 132 6.931367 5 C py 159 -6.037017 6 C s 133 5.360106 5 C pz 334 -5.085043 15 H s 160 5.048120 6 C px 43 -4.032014 2 C s Vector 68 Occ=0.000000D+00 E= 1.654038D-01 MO Center= -1.8D-01, 4.1D-01, -2.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.807366 2 C s 198 -15.650381 8 C s 102 12.511368 4 C px 161 -9.296515 6 C py 159 -8.763385 6 C s 160 8.660968 6 C px 131 7.457078 5 C px 46 -7.027778 2 C pz 133 5.979861 5 C pz 130 -5.589250 5 C s Vector 69 Occ=0.000000D+00 E= 1.682142D-01 MO Center= 1.3D+00, -4.7D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.617023 4 C s 159 -18.332367 6 C s 43 -15.866419 2 C s 131 7.528940 5 C px 161 -5.925403 6 C py 102 5.696998 4 C px 198 -5.560551 8 C s 104 4.877114 4 C pz 133 4.298613 5 C pz 46 3.733579 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741794D-01 MO Center= 2.0D-01, 8.4D-01, 9.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.610887 2 C s 130 -23.940912 5 C s 159 -20.891569 6 C s 198 14.992943 8 C s 131 8.979842 5 C px 102 8.417443 4 C px 334 6.890471 15 H s 132 -6.265220 5 C py 324 5.459297 14 H s 103 5.369119 4 C py Vector 71 Occ=0.000000D+00 E= 1.813446D-01 MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.956487 4 C s 43 -19.140201 2 C s 159 -14.398196 6 C s 132 -9.596827 5 C py 104 8.077172 4 C pz 103 7.147447 4 C py 131 6.159088 5 C px 162 5.982258 6 C pz 334 4.944777 15 H s 46 4.439588 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985035D-01 MO Center= 1.8D+00, 6.4D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.297378 4 C s 159 -24.681773 6 C s 131 13.784472 5 C px 130 -11.219185 5 C s 102 9.500725 4 C px 198 6.445586 8 C s 178 6.061514 7 H s 133 3.853854 5 C pz 334 -3.722033 15 H s 132 -3.043280 5 C py Vector 73 Occ=0.000000D+00 E= 2.028306D-01 MO Center= 1.2D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.193704 4 C s 159 -32.922546 6 C s 198 20.096257 8 C s 130 -18.117051 5 C s 131 15.274778 5 C px 162 12.200801 6 C pz 43 -9.303409 2 C s 102 8.877460 4 C px 285 6.900403 11 N s 178 -6.607392 7 H s Vector 74 Occ=0.000000D+00 E= 2.130316D-01 MO Center= 1.0D+00, 1.4D-04, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.870821 4 C s 43 -28.153604 2 C s 198 -27.449819 8 C s 130 12.374666 5 C s 132 -10.366958 5 C py 161 -10.274127 6 C py 285 9.101956 11 N s 162 8.762733 6 C pz 104 8.510351 4 C pz 131 8.160297 5 C px Vector 75 Occ=0.000000D+00 E= 2.186566D-01 MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.546334 8 C s 101 14.124789 4 C s 285 -9.013272 11 N s 162 7.477198 6 C pz 160 7.420850 6 C px 43 -7.342812 2 C s 178 -7.284613 7 H s 155 6.284014 6 C s 200 5.038741 8 C py 159 -4.596890 6 C s Vector 76 Occ=0.000000D+00 E= 2.265015D-01 MO Center= 3.3D-01, 8.6D-02, 2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.861249 2 C s 161 -6.443666 6 C py 159 -6.262923 6 C s 198 -6.013473 8 C s 101 5.740739 4 C s 162 -4.265150 6 C pz 131 4.243786 5 C px 102 4.101317 4 C px 14 -4.028231 1 O s 130 -3.960933 5 C s Vector 77 Occ=0.000000D+00 E= 2.335944D-01 MO Center= -2.9D-01, -6.6D-01, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.867849 8 C s 130 -10.777470 5 C s 159 -9.060676 6 C s 161 7.602737 6 C py 43 5.580292 2 C s 133 -4.695063 5 C pz 194 -3.703009 8 C s 160 3.452925 6 C px 200 3.242599 8 C py 126 2.588816 5 C s Vector 78 Occ=0.000000D+00 E= 2.421098D-01 MO Center= -1.6D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.776977 4 C s 43 13.788503 2 C s 198 10.186002 8 C s 104 -8.371427 4 C pz 130 -8.078488 5 C s 132 7.045025 5 C py 133 6.176177 5 C pz 334 -4.560907 15 H s 343 3.813842 16 H s 344 3.764431 16 H s Vector 79 Occ=0.000000D+00 E= 2.453583D-01 MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.438558 2 C s 101 -11.577044 4 C s 159 5.367897 6 C s 39 5.194653 2 C s 285 5.124416 11 N s 198 -4.780308 8 C s 14 -4.640668 1 O s 194 -4.571070 8 C s 46 -3.119796 2 C pz 227 2.890710 9 O s Vector 80 Occ=0.000000D+00 E= 2.549142D-01 MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.479829 8 C s 43 -12.069937 2 C s 161 8.307245 6 C py 285 -5.490483 11 N s 101 4.734259 4 C s 103 4.702587 4 C py 133 -4.496817 5 C pz 131 -4.030807 5 C px 104 3.815839 4 C pz 160 3.680990 6 C px Vector 81 Occ=0.000000D+00 E= 2.623199D-01 MO Center= 9.4D-02, 1.0D+00, -2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.981967 2 C s 101 -14.474336 4 C s 130 -10.426690 5 C s 131 9.903903 5 C px 104 -9.348260 4 C pz 46 -7.684993 2 C pz 344 -6.561144 16 H s 102 6.321604 4 C px 14 -5.929842 1 O s 44 5.840022 2 C px Vector 82 Occ=0.000000D+00 E= 2.654226D-01 MO Center= 2.8D-01, 4.0D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.172242 6 C s 130 14.091302 5 C s 101 -12.643780 4 C s 198 -10.869698 8 C s 285 -9.262958 11 N s 103 7.630833 4 C py 126 -5.421501 5 C s 132 -5.390293 5 C py 178 -5.014555 7 H s 43 4.987512 2 C s Vector 83 Occ=0.000000D+00 E= 2.728410D-01 MO Center= 9.2D-01, -7.5D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.751410 6 C s 285 -10.031414 11 N s 101 -9.231529 4 C s 178 -6.132251 7 H s 131 -6.058284 5 C px 130 5.872705 5 C s 160 5.875846 6 C px 198 4.664882 8 C s 133 -4.138170 5 C pz 161 3.856550 6 C py Vector 84 Occ=0.000000D+00 E= 2.826806D-01 MO Center= 2.9D-01, -6.8D-01, 1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.727151 4 C s 159 -25.626090 6 C s 43 -19.327759 2 C s 198 16.418202 8 C s 130 -11.456899 5 C s 162 9.144098 6 C pz 104 8.842397 4 C pz 161 8.775658 6 C py 285 6.940476 11 N s 131 6.345172 5 C px Vector 85 Occ=0.000000D+00 E= 2.906431D-01 MO Center= 3.4D-01, -2.5D-01, -4.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.589119 8 C s 159 -23.549215 6 C s 130 -18.898662 5 C s 101 18.425975 4 C s 285 14.010366 11 N s 162 12.239567 6 C pz 160 -10.271688 6 C px 43 -8.317279 2 C s 161 7.969815 6 C py 178 -7.659946 7 H s Vector 86 Occ=0.000000D+00 E= 2.947270D-01 MO Center= -3.4D-01, 8.7D-02, 4.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.389566 4 C s 159 -34.628383 6 C s 198 22.673941 8 C s 130 -18.381009 5 C s 43 -12.376896 2 C s 285 6.906043 11 N s 131 6.838288 5 C px 200 6.321885 8 C py 102 5.636970 4 C px 104 4.610183 4 C pz Vector 87 Occ=0.000000D+00 E= 3.011830D-01 MO Center= -2.4D-01, -4.3D-01, -9.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.116346 4 C s 43 -13.182729 2 C s 160 -8.001224 6 C px 103 7.516485 4 C py 285 7.220790 11 N s 198 -6.151346 8 C s 324 6.046709 14 H s 132 -5.829018 5 C py 159 -5.772742 6 C s 162 5.326683 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077457D-01 MO Center= 4.1D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.821246 11 N s 198 -4.859952 8 C s 200 -4.298760 8 C py 131 -4.238883 5 C px 353 -3.867032 17 H s 103 -3.209205 4 C py 363 -3.136970 18 H s 101 -3.111876 4 C s 159 2.976383 6 C s 43 2.730696 2 C s Vector 89 Occ=0.000000D+00 E= 3.112362D-01 MO Center= -2.5D-01, -6.8D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.074407 4 C s 159 -12.043158 6 C s 198 11.159293 8 C s 160 6.672833 6 C px 285 -6.314943 11 N s 43 -6.248883 2 C s 161 6.076685 6 C py 103 -5.820929 4 C py 130 -5.281208 5 C s 303 5.010841 12 H s Vector 90 Occ=0.000000D+00 E= 3.158814D-01 MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.926342 4 C s 159 -8.960968 6 C s 43 -8.590980 2 C s 160 7.048450 6 C px 198 4.709800 8 C s 130 -4.470747 5 C s 14 3.791169 1 O s 324 -3.747110 14 H s 39 -3.614585 2 C s 194 -3.564907 8 C s Vector 91 Occ=0.000000D+00 E= 3.228946D-01 MO Center= -2.7D-01, -3.3D-01, -8.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.006396 4 C s 162 8.427982 6 C pz 198 -7.611886 8 C s 159 -6.826582 6 C s 43 -6.421556 2 C s 161 -4.482387 6 C py 324 -4.495454 14 H s 178 -4.202178 7 H s 256 3.981987 10 O s 103 -3.862121 4 C py Vector 92 Occ=0.000000D+00 E= 3.285482D-01 MO Center= -3.3D-01, 2.4D-01, 3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.513407 4 C s 43 -24.303150 2 C s 159 -15.030845 6 C s 162 9.508006 6 C pz 160 -8.325511 6 C px 198 7.415899 8 C s 303 7.007862 12 H s 131 6.099211 5 C px 104 5.317820 4 C pz 14 -4.515801 1 O s Vector 93 Occ=0.000000D+00 E= 3.319320D-01 MO Center= -7.8D-02, 1.0D+00, 5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.098563 4 C s 43 -10.251921 2 C s 162 -6.602574 6 C pz 178 5.625074 7 H s 130 5.283145 5 C s 256 -5.049848 10 O s 159 -4.711559 6 C s 103 -4.600387 4 C py 39 -4.531565 2 C s 160 4.030526 6 C px Vector 94 Occ=0.000000D+00 E= 3.410748D-01 MO Center= -8.0D-01, -6.0D-01, 3.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.623796 8 C s 43 -8.821096 2 C s 161 8.607024 6 C py 103 8.503247 4 C py 314 -6.761476 13 H s 102 -6.643855 4 C px 160 -4.263843 6 C px 201 4.250125 8 C pz 130 -4.180775 5 C s 131 -4.091744 5 C px Vector 95 Occ=0.000000D+00 E= 3.422566D-01 MO Center= -7.5D-01, -1.6D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.535747 4 C s 159 -18.230336 6 C s 198 16.755579 8 C s 130 -9.227638 5 C s 160 8.101876 6 C px 285 -7.132779 11 N s 161 4.874210 6 C py 102 4.647897 4 C px 256 -4.058994 10 O s 162 3.448306 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565282D-01 MO Center= -8.0D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.304386 11 N s 43 7.782031 2 C s 178 6.141761 7 H s 162 -5.780765 6 C pz 101 5.564214 4 C s 46 -5.445960 2 C pz 102 5.206917 4 C px 131 5.220435 5 C px 160 -4.998326 6 C px 159 -4.553752 6 C s Vector 97 Occ=0.000000D+00 E= 3.656168D-01 MO Center= -8.9D-01, 5.5D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.990312 2 C s 101 -12.917232 4 C s 285 12.949748 11 N s 130 -6.017924 5 C s 160 -5.339258 6 C px 104 -5.157677 4 C pz 103 4.293132 4 C py 303 3.684688 12 H s 353 -3.455386 17 H s 72 -3.239655 3 O s Vector 98 Occ=0.000000D+00 E= 3.774164D-01 MO Center= -6.6D-02, 8.2D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.435872 5 C s 198 -26.337917 8 C s 159 23.547441 6 C s 43 -18.074325 2 C s 101 16.466528 4 C s 161 -9.362704 6 C py 285 -8.260996 11 N s 178 -6.699016 7 H s 46 6.390189 2 C pz 177 -6.420550 7 H s Vector 99 Occ=0.000000D+00 E= 3.839759D-01 MO Center= -3.7D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.506696 2 C s 130 -13.731427 5 C s 159 -12.123855 6 C s 198 7.265769 8 C s 72 -7.085729 3 O s 102 5.582921 4 C px 46 -4.979380 2 C pz 131 5.000950 5 C px 285 -4.851204 11 N s 324 4.449575 14 H s Vector 100 Occ=0.000000D+00 E= 3.933175D-01 MO Center= 6.4D-01, -6.2D-01, -8.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.423172 4 C s 159 -25.941420 6 C s 256 14.684237 10 O s 198 -13.678920 8 C s 131 12.739915 5 C px 102 10.628640 4 C px 285 10.242656 11 N s 162 9.258799 6 C pz 132 -8.241057 5 C py 130 -7.815764 5 C s Vector 101 Occ=0.000000D+00 E= 4.031235D-01 MO Center= -5.2D-01, -6.7D-01, -5.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.156051 4 C s 159 -17.079320 6 C s 285 10.558583 11 N s 130 -10.209091 5 C s 162 8.773965 6 C pz 256 8.140373 10 O s 43 -7.272684 2 C s 132 -6.890289 5 C py 131 6.436508 5 C px 103 5.747412 4 C py Vector 102 Occ=0.000000D+00 E= 4.140640D-01 MO Center= -1.2D-03, -2.9D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.282510 4 C s 159 -21.537082 6 C s 198 -15.565891 8 C s 285 14.482261 11 N s 131 11.556081 5 C px 102 10.209202 4 C px 14 -9.156871 1 O s 43 9.165108 2 C s 161 -8.901798 6 C py 130 -7.041806 5 C s Vector 103 Occ=0.000000D+00 E= 4.215679D-01 MO Center= -4.5D-01, -1.7D-01, 3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.119054 2 C s 101 -22.737592 4 C s 14 -14.704641 1 O s 303 8.743774 12 H s 159 7.790297 6 C s 39 7.545002 2 C s 227 -5.071615 9 O s 285 -4.504274 11 N s 45 -4.394460 2 C py 46 -3.937196 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350148D-01 MO Center= -2.1D-01, 2.6D-01, 6.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.994834 4 C s 159 -11.534104 6 C s 14 -5.947818 1 O s 102 4.992703 4 C px 130 -4.829502 5 C s 126 -4.663359 5 C s 132 -4.589694 5 C py 285 4.560168 11 N s 131 4.518580 5 C px 256 -3.047246 10 O s Vector 105 Occ=0.000000D+00 E= 4.499178D-01 MO Center= 1.8D-01, -4.8D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.892627 4 C s 285 8.316491 11 N s 256 -5.860862 10 O s 162 5.036606 6 C pz 198 4.966563 8 C s 39 4.857381 2 C s 160 -4.716403 6 C px 159 -4.668442 6 C s 303 -4.478737 12 H s 43 -4.422947 2 C s Vector 106 Occ=0.000000D+00 E= 4.651410D-01 MO Center= -5.2D-01, 4.3D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.836914 2 C s 14 -8.083114 1 O s 198 -8.012184 8 C s 285 -6.648027 11 N s 39 6.061489 2 C s 103 5.790239 4 C py 227 5.545497 9 O s 132 -5.307620 5 C py 101 -4.980840 4 C s 160 4.746726 6 C px Vector 107 Occ=0.000000D+00 E= 4.703720D-01 MO Center= -1.6D-01, 3.1D-01, -3.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.859309 8 C s 159 -23.029867 6 C s 130 -20.616205 5 C s 101 12.425190 4 C s 97 10.450198 4 C s 200 8.251028 8 C py 161 7.570561 6 C py 227 -6.635255 9 O s 194 5.624448 8 C s 43 5.382065 2 C s Vector 108 Occ=0.000000D+00 E= 4.762880D-01 MO Center= 9.5D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.137331 8 C s 256 -5.908661 10 O s 194 5.539918 8 C s 126 4.752139 5 C s 155 4.724830 6 C s 200 3.839681 8 C py 161 3.706885 6 C py 227 -3.629744 9 O s 285 -3.425830 11 N s 353 3.421588 17 H s Vector 109 Occ=0.000000D+00 E= 4.957252D-01 MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.610170 3 O s 39 -5.586066 2 C s 43 -5.445692 2 C s 155 4.465377 6 C s 133 -4.394736 5 C pz 103 4.355020 4 C py 101 -4.271204 4 C s 41 -3.437488 2 C py 194 -3.423375 8 C s 344 -3.305300 16 H s Vector 110 Occ=0.000000D+00 E= 5.044291D-01 MO Center= -1.7D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.934285 2 C s 155 9.127416 6 C s 194 -7.065277 8 C s 133 -5.796758 5 C pz 39 5.523558 2 C s 14 -5.104764 1 O s 344 -4.331291 16 H s 72 -4.011121 3 O s 131 3.712207 5 C px 159 -3.517511 6 C s center of mass -------------- x = -0.04411020 y = -0.02312681 z = 0.03817150 moments of inertia (a.u.) ------------------ 1480.193336423291 514.851437688257 420.397305384919 514.851437688257 1521.706485174830 -315.841268053280 420.397305384919 -315.841268053280 2186.955911636700 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.098447 -0.227195 -0.227195 2.552837 1 0 1 0 0.112899 -0.560511 -0.560511 1.233920 1 0 0 1 -1.015655 -0.144665 -0.144665 -0.726325 2 2 0 0 -40.065766 -326.434212 -326.434212 612.802658 2 1 1 0 3.651818 132.255330 132.255330 -260.858842 2 1 0 1 5.542961 108.830067 108.830067 -212.117172 2 0 2 0 -54.020432 -306.250606 -306.250606 558.480779 2 0 1 1 -6.559179 -78.491549 -78.491549 150.423919 2 0 0 2 -46.787598 -134.753962 -134.753962 222.720327 Line search: step= 1.00 grad=-9.3D-07 hess= 4.1D-07 energy= -551.617631 mode=accept new step= 1.00 predicted energy= -551.617631 -------- Step 20 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.71969502 0.13481459 1.45879865 2 C 6.0000 -1.51836769 1.24940406 0.74756562 3 O 8.0000 -1.63984149 2.33374274 1.24205141 4 C 6.0000 -1.07911107 1.05716125 -0.69505551 5 C 6.0000 0.44935601 1.00632144 -0.79422152 6 C 6.0000 1.12920413 -0.10168545 0.02573491 7 H 1.0000 0.87620622 0.02676197 1.07982048 8 C 6.0000 0.57190148 -1.46300948 -0.39751297 9 O 8.0000 -0.52787018 -1.84388188 -0.07806177 10 O 8.0000 1.36557868 -2.17908650 -1.17266505 11 N 7.0000 2.57200242 -0.07695967 -0.21824172 12 H 1.0000 -1.48331561 -0.65660272 0.93902413 13 H 1.0000 -1.43194426 1.92110284 -1.25193286 14 H 1.0000 -1.52437189 0.16007420 -1.12058418 15 H 1.0000 0.85223968 1.95856042 -0.44458251 16 H 1.0000 0.73924347 0.88974119 -1.84080477 17 H 1.0000 2.19928027 -1.67186731 -1.24536796 18 H 1.0000 3.09541652 -0.33374044 0.60890222 19 H 1.0000 2.88085884 0.84378756 -0.50118627 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 573.1764615102 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.5528369585 1.2339204610 -0.7263252023 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21325E-06 Largest S eigenvalue : 6.21325E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.21D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 1079.4 Time prior to 1st pass: 1079.4 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176310851 -1.12D+03 1.71D-06 2.51D-07 1085.3 d= 0,ls=0.0,diis 2 -551.6176310670 1.82D-08 2.68D-06 5.70D-07 1091.3 Total DFT energy = -551.617631066953 One electron energy = -1889.478532971875 Coulomb energy = 836.350460033462 Exchange-Corr. energy = -71.666019638787 Nuclear repulsion energy = 573.176461510247 Numeric. integr. density = 78.000036044104 Total iterative time = 11.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056985D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264100D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397595 10 O s 219 0.250545 9 O s 252 0.245396 10 O s 190 0.228627 8 C s Vector 12 Occ=2.000000D+00 E=-1.226669D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390064 1 O s 64 0.263744 3 O s 10 0.234482 1 O s 35 0.233424 2 C s 68 0.155024 3 O s Vector 13 Occ=2.000000D+00 E=-1.174980D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.404067 9 O s 248 -0.307400 10 O s 223 0.298203 9 O s 252 -0.200601 10 O s Vector 14 Occ=2.000000D+00 E=-1.138968D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394776 3 O s 6 -0.330566 1 O s 68 0.270876 3 O s 10 -0.214616 1 O s Vector 15 Occ=2.000000D+00 E=-1.053099D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419123 11 N s 281 0.227426 11 N s 151 0.223534 6 C s Vector 16 Occ=2.000000D+00 E=-9.240700D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304964 5 C s 93 0.265905 4 C s 277 -0.173904 11 N s Vector 17 Occ=2.000000D+00 E=-8.335094D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288478 6 C s 93 0.263379 4 C s 190 -0.162109 8 C s 277 0.162208 11 N s Vector 18 Occ=2.000000D+00 E=-7.588021D-01 MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298260 5 C s 190 -0.203894 8 C s 93 -0.167305 4 C s 35 -0.163542 2 C s Vector 19 Occ=2.000000D+00 E=-7.217417D-01 MO Center= 9.4D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259293 10 O px 190 -0.191384 8 C s 245 0.174473 10 O px 253 0.164903 10 O px 155 0.155282 6 C s Vector 20 Occ=2.000000D+00 E=-6.956901D-01 MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285092 1 O py 35 0.250337 2 C s 4 0.191791 1 O py 12 0.175748 1 O py Vector 21 Occ=2.000000D+00 E=-6.435724D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155413 8 C s Vector 22 Occ=2.000000D+00 E=-6.231257D-01 MO Center= 1.4D+00, 4.8D-02, -4.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.167867 11 N pz 362 0.162743 18 H s Vector 23 Occ=2.000000D+00 E=-6.027680D-01 MO Center= 8.9D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181541 11 N px 152 0.167674 6 C px Vector 24 Occ=2.000000D+00 E=-5.915971D-01 MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177287 2 C s Vector 25 Occ=2.000000D+00 E=-5.772106D-01 MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201584 9 O px 101 0.154974 4 C s 224 0.150483 9 O px Vector 26 Occ=2.000000D+00 E=-5.535184D-01 MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177291 10 O pz 191 0.173035 8 C px Vector 27 Occ=2.000000D+00 E=-5.423577D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.247774 4 C s 9 -0.185743 1 O pz 66 0.158974 3 O py 159 -0.154687 6 C s 43 -0.152549 2 C s Vector 28 Occ=2.000000D+00 E=-5.318876D-01 MO Center= -5.5D-01, 7.2D-01, 4.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.226693 4 C s 159 -0.177182 6 C s 36 -0.161807 2 C px Vector 29 Occ=2.000000D+00 E=-5.221804D-01 MO Center= -2.9D-01, 5.5D-01, 5.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171687 10 O py Vector 30 Occ=2.000000D+00 E=-4.939139D-01 MO Center= -3.7D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.175977 5 C s 159 0.161240 6 C s Vector 31 Occ=2.000000D+00 E=-4.793222D-01 MO Center= -1.6D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.249178 6 C s 130 0.236892 5 C s 198 -0.215151 8 C s 250 0.177308 10 O py Vector 32 Occ=2.000000D+00 E=-4.632427D-01 MO Center= 3.2D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.172753 8 C s Vector 33 Occ=2.000000D+00 E=-4.484817D-01 MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221360 5 C px 94 0.210394 4 C px 127 -0.182520 5 C px Vector 34 Occ=2.000000D+00 E=-4.302871D-01 MO Center= -7.6D-01, 6.9D-01, 5.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203710 1 O pz 13 0.164314 1 O pz Vector 35 Occ=2.000000D+00 E=-4.177488D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.358472 4 C s 159 -0.335909 6 C s 222 -0.249560 9 O pz 251 0.229021 10 O pz 226 -0.224833 9 O pz 255 0.215088 10 O pz 130 -0.205035 5 C s 218 -0.167024 9 O pz 155 -0.154456 6 C s 247 0.153003 10 O pz Vector 36 Occ=2.000000D+00 E=-3.998313D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.203652 11 N pz 284 0.197719 11 N pz 221 0.195482 9 O py 225 0.188654 9 O py 283 0.157813 11 N py 281 -0.153409 11 N s Vector 37 Occ=2.000000D+00 E=-3.883164D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286634 3 O px 7 0.261174 1 O px 11 0.256012 1 O px 69 -0.251248 3 O px 61 -0.191590 3 O px 3 0.175667 1 O px Vector 38 Occ=2.000000D+00 E=-3.624663D-01 MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222350 9 O py 225 0.219933 9 O py 281 0.184961 11 N s 155 0.169304 6 C s 280 -0.163954 11 N pz 284 -0.161841 11 N pz 279 -0.159891 11 N py 283 -0.160570 11 N py 217 0.151889 9 O py Vector 39 Occ=2.000000D+00 E=-3.476855D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.444821 4 C s 67 -0.343319 3 O pz 71 -0.316473 3 O pz 159 -0.281914 6 C s 63 -0.233369 3 O pz 43 -0.198458 2 C s Vector 40 Occ=0.000000D+00 E=-2.270358D-02 MO Center= 3.3D+00, 4.3D-01, 4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.854856 2 C s 159 1.747656 6 C s 160 1.383614 6 C px 364 -1.187667 18 H s 130 1.127046 5 C s 374 -1.047182 19 H s 198 0.868210 8 C s 344 -0.775169 16 H s 334 -0.704506 15 H s 101 -0.673199 4 C s Vector 41 Occ=0.000000D+00 E=-3.276082D-03 MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.448557 4 C s 344 -2.287176 16 H s 198 2.218858 8 C s 314 -1.671819 13 H s 159 -1.393779 6 C s 364 1.220657 18 H s 178 1.128403 7 H s 133 -0.852595 5 C pz 161 0.845192 6 C py 103 0.600666 4 C py Vector 42 Occ=0.000000D+00 E= 5.764877D-03 MO Center= 1.5D+00, 7.4D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.495514 8 C s 334 2.351220 15 H s 161 1.795444 6 C py 130 -1.754709 5 C s 354 -1.442637 17 H s 131 -1.413628 5 C px 133 -1.414892 5 C pz 159 -1.386722 6 C s 43 -1.361880 2 C s 344 -1.316192 16 H s Vector 43 Occ=0.000000D+00 E= 8.061003D-03 MO Center= 6.7D-01, 1.6D-01, -1.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.022101 8 C s 178 2.943071 7 H s 374 -1.909992 19 H s 43 -1.886957 2 C s 162 -1.641657 6 C pz 130 1.260418 5 C s 200 -1.210748 8 C py 324 1.100537 14 H s 314 0.978929 13 H s 159 0.947871 6 C s Vector 44 Occ=0.000000D+00 E= 1.936024D-02 MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.131936 4 C s 354 2.080415 17 H s 314 -1.864742 13 H s 198 -1.218348 8 C s 159 -1.207516 6 C s 199 -1.000293 8 C px 103 0.801586 4 C py 324 -0.781734 14 H s 43 0.757624 2 C s 131 0.737681 5 C px Vector 45 Occ=0.000000D+00 E= 3.239038D-02 MO Center= -4.6D-01, 7.4D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.219548 6 C s 101 -6.750794 4 C s 130 5.633038 5 C s 198 -5.649092 8 C s 324 3.873603 14 H s 314 -3.036962 13 H s 103 2.985008 4 C py 344 -2.954255 16 H s 374 2.322382 19 H s 131 -2.228584 5 C px Vector 46 Occ=0.000000D+00 E= 3.326813D-02 MO Center= 1.1D+00, 2.4D-01, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.497346 4 C s 159 -4.962509 6 C s 178 4.065686 7 H s 160 3.521561 6 C px 344 3.031829 16 H s 314 -2.617534 13 H s 364 -2.143883 18 H s 133 2.103658 5 C pz 43 -1.932744 2 C s 130 -1.793966 5 C s Vector 47 Occ=0.000000D+00 E= 3.626583D-02 MO Center= 8.4D-01, 4.8D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.783664 4 C s 198 -5.423499 8 C s 43 -3.833932 2 C s 314 3.433727 13 H s 334 3.286577 15 H s 324 -2.734505 14 H s 344 -2.627438 16 H s 130 2.562818 5 C s 103 -2.523078 4 C py 354 2.355320 17 H s Vector 48 Occ=0.000000D+00 E= 4.711339D-02 MO Center= -1.1D-01, -6.9D-02, 1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.558654 2 C s 198 6.182065 8 C s 130 -5.456448 5 C s 101 -5.045805 4 C s 334 4.671413 15 H s 324 4.531761 14 H s 103 3.167842 4 C py 304 -3.094969 12 H s 344 -3.043230 16 H s 161 2.860707 6 C py Vector 49 Occ=0.000000D+00 E= 4.950708D-02 MO Center= -6.6D-01, 5.6D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.904118 4 C s 178 -4.212285 7 H s 131 3.231721 5 C px 344 -3.193990 16 H s 162 3.145323 6 C pz 132 -3.039638 5 C py 334 2.851028 15 H s 102 1.948460 4 C px 133 -1.683279 5 C pz 200 -1.584463 8 C py Vector 50 Occ=0.000000D+00 E= 5.495893D-02 MO Center= -2.5D-01, 5.4D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.475976 2 C s 198 -3.686041 8 C s 285 3.389267 11 N s 334 3.156434 15 H s 160 -2.914570 6 C px 178 -2.689195 7 H s 200 -2.399666 8 C py 131 2.337439 5 C px 132 -2.215136 5 C py 324 2.225552 14 H s Vector 51 Occ=0.000000D+00 E= 6.714635D-02 MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.454030 8 C s 43 -5.669874 2 C s 178 -4.477740 7 H s 159 -3.827584 6 C s 101 3.671743 4 C s 314 -3.529298 13 H s 161 3.462842 6 C py 130 -3.417842 5 C s 334 3.187670 15 H s 364 3.140121 18 H s Vector 52 Occ=0.000000D+00 E= 7.889136D-02 MO Center= 6.8D-01, -1.9D-01, -2.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.530866 11 N s 101 -5.319574 4 C s 131 -3.959794 5 C px 160 -3.487596 6 C px 178 3.050214 7 H s 198 -2.864034 8 C s 324 -2.826942 14 H s 374 2.100399 19 H s 200 -2.011729 8 C py 130 -1.934091 5 C s Vector 53 Occ=0.000000D+00 E= 8.277630D-02 MO Center= -1.1D+00, 3.0D-01, 4.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.100105 4 C s 43 -11.106945 2 C s 130 4.117072 5 C s 46 3.543047 2 C pz 104 3.318483 4 C pz 162 3.270464 6 C pz 200 -3.196433 8 C py 160 -3.172441 6 C px 45 3.129586 2 C py 285 2.676133 11 N s Vector 54 Occ=0.000000D+00 E= 9.080886D-02 MO Center= 6.6D-02, -1.4D-01, -5.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.618042 4 C s 159 -8.346956 6 C s 43 -7.738617 2 C s 160 -7.483253 6 C px 285 6.323198 11 N s 324 3.928984 14 H s 178 3.843609 7 H s 130 -2.946336 5 C s 198 -2.939016 8 C s 314 -2.759890 13 H s Vector 55 Occ=0.000000D+00 E= 9.476728D-02 MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.974302 8 C s 43 9.199980 2 C s 130 -8.196050 5 C s 161 7.913752 6 C py 101 -6.777869 4 C s 104 -5.390361 4 C pz 200 3.717138 8 C py 159 -3.494639 6 C s 199 3.132968 8 C px 324 -2.831825 14 H s Vector 56 Occ=0.000000D+00 E= 9.943540D-02 MO Center= -4.9D-02, 2.7D-01, 2.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.536098 6 C s 101 6.388442 4 C s 43 4.293676 2 C s 130 -3.857307 5 C s 161 -3.692186 6 C py 102 3.119929 4 C px 131 3.127604 5 C px 200 2.763254 8 C py 72 -2.693547 3 O s 44 1.764114 2 C px Vector 57 Occ=0.000000D+00 E= 1.041351D-01 MO Center= -5.3D-01, 1.4D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.565316 4 C s 159 -9.542272 6 C s 131 8.142179 5 C px 162 5.519643 6 C pz 102 4.589943 4 C px 43 -3.757874 2 C s 201 -3.647173 8 C pz 161 -3.606553 6 C py 46 3.136994 2 C pz 178 -2.552847 7 H s Vector 58 Occ=0.000000D+00 E= 1.096719D-01 MO Center= 5.8D-01, 2.3D-01, -8.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.209225 6 C s 130 15.486128 5 C s 198 -14.288088 8 C s 101 -11.489840 4 C s 160 7.932136 6 C px 285 -7.253063 11 N s 162 -5.490134 6 C pz 199 -5.066863 8 C px 102 -4.691509 4 C px 200 -4.232660 8 C py Vector 59 Occ=0.000000D+00 E= 1.184788D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.064050 8 C s 43 10.763589 2 C s 161 4.510164 6 C py 314 -4.226901 13 H s 101 -4.005213 4 C s 132 3.924319 5 C py 133 -3.668635 5 C pz 334 -3.672048 15 H s 344 -3.633501 16 H s 200 3.250725 8 C py Vector 60 Occ=0.000000D+00 E= 1.235423D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.105038 4 C s 159 -15.933389 6 C s 131 8.681155 5 C px 178 7.560146 7 H s 130 -6.991532 5 C s 43 -4.880297 2 C s 162 -3.516621 6 C pz 102 3.418258 4 C px 304 2.564044 12 H s 133 2.479887 5 C pz Vector 61 Occ=0.000000D+00 E= 1.304379D-01 MO Center= 5.6D-01, 3.5D-02, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.373507 8 C s 43 17.185372 2 C s 104 -8.574691 4 C pz 161 -8.123322 6 C py 159 7.609999 6 C s 131 7.056962 5 C px 101 -5.929431 4 C s 178 -5.712797 7 H s 130 5.283222 5 C s 133 5.009813 5 C pz Vector 62 Occ=0.000000D+00 E= 1.354886D-01 MO Center= -6.4D-01, 9.1D-01, 3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.006091 8 C s 130 -7.957400 5 C s 178 6.581134 7 H s 132 5.565795 5 C py 101 -5.537437 4 C s 159 -5.367466 6 C s 161 5.276688 6 C py 334 -4.774484 15 H s 43 4.374919 2 C s 102 4.211767 4 C px Vector 63 Occ=0.000000D+00 E= 1.398671D-01 MO Center= 6.4D-02, 6.7D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.501807 8 C s 159 24.964792 6 C s 130 19.063557 5 C s 101 -17.463882 4 C s 161 -10.876170 6 C py 162 -9.372861 6 C pz 131 -8.328154 5 C px 285 -7.196256 11 N s 133 6.830642 5 C pz 199 -6.821382 8 C px Vector 64 Occ=0.000000D+00 E= 1.438682D-01 MO Center= 4.0D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.493934 8 C s 101 21.256924 4 C s 159 -18.362868 6 C s 43 -16.426493 2 C s 130 -11.471410 5 C s 161 7.969124 6 C py 46 6.621417 2 C pz 200 6.601634 8 C py 104 5.476652 4 C pz 344 5.306276 16 H s Vector 65 Occ=0.000000D+00 E= 1.476521D-01 MO Center= -4.4D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.425565 14 H s 103 8.116695 4 C py 101 -7.816918 4 C s 130 -5.674871 5 C s 314 -4.605037 13 H s 43 4.210711 2 C s 199 4.082402 8 C px 344 3.920899 16 H s 162 -3.404062 6 C pz 133 3.190141 5 C pz Vector 66 Occ=0.000000D+00 E= 1.511745D-01 MO Center= 1.0D+00, 9.0D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.235973 4 C s 178 -7.966188 7 H s 43 -7.781046 2 C s 162 7.656537 6 C pz 132 -6.586147 5 C py 103 6.272408 4 C py 160 6.121470 6 C px 285 -5.575277 11 N s 133 -5.095255 5 C pz 314 -4.881770 13 H s Vector 67 Occ=0.000000D+00 E= 1.617113D-01 MO Center= 3.2D-03, 2.1D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.183243 4 C s 198 8.427568 8 C s 344 7.737955 16 H s 324 -7.064708 14 H s 132 6.932387 5 C py 159 -6.035454 6 C s 133 5.359308 5 C pz 334 -5.085216 15 H s 160 5.047379 6 C px 43 -4.037563 2 C s Vector 68 Occ=0.000000D+00 E= 1.654055D-01 MO Center= -1.7D-01, 4.1D-01, -2.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.807624 2 C s 198 -15.647324 8 C s 102 12.508844 4 C px 161 -9.294790 6 C py 159 -8.759083 6 C s 160 8.661987 6 C px 131 7.454005 5 C px 46 -7.027882 2 C pz 133 5.979262 5 C pz 130 -5.588001 5 C s Vector 69 Occ=0.000000D+00 E= 1.682162D-01 MO Center= 1.3D+00, -4.7D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.619448 4 C s 159 -18.335131 6 C s 43 -15.861063 2 C s 131 7.530604 5 C px 161 -5.927617 6 C py 102 5.699694 4 C px 198 -5.563826 8 C s 104 4.876267 4 C pz 133 4.299900 5 C pz 46 3.732099 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741817D-01 MO Center= 2.0D-01, 8.4D-01, 9.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.610739 2 C s 130 -23.943858 5 C s 159 -20.896912 6 C s 198 14.994896 8 C s 131 8.982053 5 C px 102 8.419060 4 C px 334 6.891102 15 H s 132 -6.267028 5 C py 324 5.460148 14 H s 103 5.370937 4 C py Vector 71 Occ=0.000000D+00 E= 1.813467D-01 MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.961676 4 C s 43 -19.149560 2 C s 159 -14.395549 6 C s 132 -9.596044 5 C py 104 8.078913 4 C pz 103 7.145619 4 C py 131 6.158438 5 C px 162 5.982448 6 C pz 334 4.942996 15 H s 46 4.441232 2 C pz Vector 72 Occ=0.000000D+00 E= 1.985054D-01 MO Center= 1.8D+00, 6.4D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.298224 4 C s 159 -24.684502 6 C s 131 13.785930 5 C px 130 -11.221896 5 C s 102 9.501941 4 C px 198 6.447141 8 C s 178 6.061265 7 H s 133 3.854025 5 C pz 334 -3.722180 15 H s 132 -3.043144 5 C py Vector 73 Occ=0.000000D+00 E= 2.028328D-01 MO Center= 1.2D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.195555 4 C s 159 -32.919331 6 C s 198 20.091497 8 C s 130 -18.112794 5 C s 131 15.273959 5 C px 162 12.202348 6 C pz 43 -9.308749 2 C s 102 8.876348 4 C px 285 6.901275 11 N s 178 -6.608838 7 H s Vector 74 Occ=0.000000D+00 E= 2.130342D-01 MO Center= 1.0D+00, 1.0D-04, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.863801 4 C s 43 -28.150164 2 C s 198 -27.454068 8 C s 130 12.376858 5 C s 132 -10.366098 5 C py 161 -10.275592 6 C py 285 9.101779 11 N s 162 8.760297 6 C pz 104 8.509970 4 C pz 131 8.158102 5 C px Vector 75 Occ=0.000000D+00 E= 2.186598D-01 MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.545247 8 C s 101 14.123951 4 C s 285 -9.014313 11 N s 162 7.478474 6 C pz 160 7.420381 6 C px 43 -7.344631 2 C s 178 -7.285247 7 H s 155 6.285143 6 C s 200 5.038146 8 C py 159 -4.595046 6 C s Vector 76 Occ=0.000000D+00 E= 2.265069D-01 MO Center= 3.3D-01, 8.6D-02, 2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.861281 2 C s 161 -6.444221 6 C py 159 -6.262506 6 C s 198 -6.008917 8 C s 101 5.742809 4 C s 131 4.245620 5 C px 162 -4.263207 6 C pz 102 4.101435 4 C px 14 -4.027923 1 O s 304 -3.980433 12 H s Vector 77 Occ=0.000000D+00 E= 2.336023D-01 MO Center= -2.9D-01, -6.6D-01, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.864981 8 C s 130 -10.775550 5 C s 159 -9.060528 6 C s 161 7.600972 6 C py 43 5.579270 2 C s 133 -4.695325 5 C pz 194 -3.702716 8 C s 160 3.453398 6 C px 200 3.242108 8 C py 126 2.588524 5 C s Vector 78 Occ=0.000000D+00 E= 2.421161D-01 MO Center= -1.6D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.778288 4 C s 43 13.783140 2 C s 198 10.184558 8 C s 104 -8.369698 4 C pz 130 -8.076072 5 C s 132 7.046039 5 C py 133 6.175718 5 C pz 334 -4.560909 15 H s 343 3.813877 16 H s 344 3.765191 16 H s Vector 79 Occ=0.000000D+00 E= 2.453617D-01 MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.436180 2 C s 101 -11.571085 4 C s 159 5.366493 6 C s 39 5.195311 2 C s 285 5.124312 11 N s 198 -4.783470 8 C s 14 -4.640925 1 O s 194 -4.570679 8 C s 46 -3.119163 2 C pz 227 2.890659 9 O s Vector 80 Occ=0.000000D+00 E= 2.549183D-01 MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.479650 8 C s 43 -12.070357 2 C s 161 8.307105 6 C py 285 -5.490361 11 N s 101 4.733816 4 C s 103 4.702464 4 C py 133 -4.497215 5 C pz 131 -4.031596 5 C px 104 3.816184 4 C pz 160 3.681070 6 C px Vector 81 Occ=0.000000D+00 E= 2.623254D-01 MO Center= 9.4D-02, 1.0D+00, -2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.982262 2 C s 101 -14.479133 4 C s 130 -10.427101 5 C s 131 9.902405 5 C px 104 -9.349075 4 C pz 46 -7.685061 2 C pz 344 -6.560553 16 H s 102 6.320930 4 C px 14 -5.929595 1 O s 44 5.839789 2 C px Vector 82 Occ=0.000000D+00 E= 2.654272D-01 MO Center= 2.8D-01, 4.0D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.171641 6 C s 130 14.090207 5 C s 101 -12.644977 4 C s 198 -10.869878 8 C s 285 -9.263330 11 N s 103 7.631210 4 C py 126 -5.421060 5 C s 132 -5.391016 5 C py 43 4.991771 2 C s 178 -5.014391 7 H s Vector 83 Occ=0.000000D+00 E= 2.728438D-01 MO Center= 9.2D-01, -7.4D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.748653 6 C s 285 -10.029982 11 N s 101 -9.227008 4 C s 178 -6.132687 7 H s 131 -6.057997 5 C px 130 5.872028 5 C s 160 5.874546 6 C px 198 4.665763 8 C s 133 -4.138463 5 C pz 161 3.857123 6 C py Vector 84 Occ=0.000000D+00 E= 2.826825D-01 MO Center= 2.9D-01, -6.8D-01, 1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.729985 4 C s 159 -25.628559 6 C s 43 -19.326923 2 C s 198 16.417047 8 C s 130 -11.458004 5 C s 162 9.143157 6 C pz 104 8.842100 4 C pz 161 8.775209 6 C py 285 6.940673 11 N s 131 6.346791 5 C px Vector 85 Occ=0.000000D+00 E= 2.906456D-01 MO Center= 3.4D-01, -2.5D-01, -3.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.579237 8 C s 159 -23.536642 6 C s 130 -18.891923 5 C s 101 18.410356 4 C s 285 14.008713 11 N s 162 12.239360 6 C pz 160 -10.273722 6 C px 43 -8.311401 2 C s 161 7.967883 6 C py 178 -7.661575 7 H s Vector 86 Occ=0.000000D+00 E= 2.947282D-01 MO Center= -3.4D-01, 8.7D-02, 4.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.392671 4 C s 159 -34.637544 6 C s 198 22.689940 8 C s 130 -18.390676 5 C s 43 -12.375511 2 C s 285 6.910962 11 N s 131 6.837993 5 C px 200 6.325531 8 C py 102 5.637158 4 C px 104 4.610161 4 C pz Vector 87 Occ=0.000000D+00 E= 3.011863D-01 MO Center= -2.4D-01, -4.3D-01, -9.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.118033 4 C s 43 -13.183095 2 C s 160 -8.000392 6 C px 103 7.517126 4 C py 285 7.221332 11 N s 198 -6.152116 8 C s 324 6.046633 14 H s 132 -5.829115 5 C py 159 -5.773742 6 C s 162 5.325529 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077461D-01 MO Center= 4.1D-01, -1.0D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.818680 11 N s 198 -4.859852 8 C s 200 -4.298358 8 C py 131 -4.241093 5 C px 353 -3.866736 17 H s 103 -3.209265 4 C py 363 -3.136782 18 H s 101 -3.118931 4 C s 159 2.980857 6 C s 43 2.732224 2 C s Vector 89 Occ=0.000000D+00 E= 3.112396D-01 MO Center= -2.5D-01, -6.8D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.068485 4 C s 159 -12.037308 6 C s 198 11.155005 8 C s 160 6.670310 6 C px 285 -6.316553 11 N s 43 -6.247592 2 C s 161 6.076050 6 C py 103 -5.819885 4 C py 130 -5.277343 5 C s 303 5.010459 12 H s Vector 90 Occ=0.000000D+00 E= 3.158834D-01 MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.919417 4 C s 159 -8.959693 6 C s 43 -8.588344 2 C s 160 7.051474 6 C px 198 4.713603 8 C s 130 -4.472044 5 C s 14 3.790273 1 O s 324 -3.746210 14 H s 39 -3.613564 2 C s 194 -3.564755 8 C s Vector 91 Occ=0.000000D+00 E= 3.228943D-01 MO Center= -2.7D-01, -3.3D-01, -8.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.011908 4 C s 162 8.422326 6 C pz 198 -7.614987 8 C s 159 -6.829960 6 C s 43 -6.419925 2 C s 161 -4.485369 6 C py 324 -4.496029 14 H s 178 -4.198114 7 H s 256 3.979435 10 O s 103 -3.863707 4 C py Vector 92 Occ=0.000000D+00 E= 3.285487D-01 MO Center= -3.3D-01, 2.4D-01, 3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.513952 4 C s 43 -24.305021 2 C s 159 -15.032819 6 C s 162 9.512830 6 C pz 160 -8.325436 6 C px 198 7.417975 8 C s 303 7.007906 12 H s 131 6.098142 5 C px 104 5.317878 4 C pz 14 -4.515458 1 O s Vector 93 Occ=0.000000D+00 E= 3.319313D-01 MO Center= -7.7D-02, 1.0D+00, 5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.109073 4 C s 43 -10.258981 2 C s 162 -6.602558 6 C pz 178 5.626871 7 H s 130 5.279863 5 C s 256 -5.050157 10 O s 159 -4.718836 6 C s 103 -4.598867 4 C py 39 -4.529076 2 C s 160 4.028193 6 C px Vector 94 Occ=0.000000D+00 E= 3.410784D-01 MO Center= -8.0D-01, -6.0D-01, 3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.647789 8 C s 43 -8.825618 2 C s 161 8.613902 6 C py 103 8.506874 4 C py 314 -6.764159 13 H s 102 -6.637410 4 C px 160 -4.251742 6 C px 201 4.250944 8 C pz 130 -4.193829 5 C s 131 -4.087721 5 C px Vector 95 Occ=0.000000D+00 E= 3.422616D-01 MO Center= -7.5D-01, -1.6D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.533078 4 C s 159 -18.227314 6 C s 198 16.736707 8 C s 130 -9.223781 5 C s 160 8.108756 6 C px 285 -7.135771 11 N s 161 4.862654 6 C py 102 4.657062 4 C px 256 -4.058253 10 O s 162 3.448719 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565267D-01 MO Center= -8.0D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.307057 11 N s 43 7.784977 2 C s 178 6.140982 7 H s 162 -5.779456 6 C pz 101 5.563394 4 C s 46 -5.446713 2 C pz 102 5.207699 4 C px 131 5.221510 5 C px 160 -4.999432 6 C px 159 -4.557493 6 C s Vector 97 Occ=0.000000D+00 E= 3.656212D-01 MO Center= -8.9D-01, 5.5D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.990540 2 C s 101 -12.922728 4 C s 285 12.948817 11 N s 130 -6.019006 5 C s 160 -5.338582 6 C px 104 -5.157995 4 C pz 103 4.292351 4 C py 303 3.684494 12 H s 353 -3.455591 17 H s 72 -3.239272 3 O s Vector 98 Occ=0.000000D+00 E= 3.774158D-01 MO Center= -6.5D-02, 8.3D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.429682 5 C s 198 -26.333669 8 C s 159 23.543368 6 C s 43 -18.062332 2 C s 101 16.462377 4 C s 161 -9.362534 6 C py 285 -8.263741 11 N s 178 -6.699453 7 H s 177 -6.420213 7 H s 46 6.387204 2 C pz Vector 99 Occ=0.000000D+00 E= 3.839736D-01 MO Center= -3.7D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.516930 2 C s 130 -13.746955 5 C s 159 -12.132480 6 C s 198 7.281314 8 C s 72 -7.085376 3 O s 102 5.583590 4 C px 46 -4.983118 2 C pz 131 4.999765 5 C px 285 -4.850185 11 N s 324 4.450187 14 H s Vector 100 Occ=0.000000D+00 E= 3.933207D-01 MO Center= 6.4D-01, -6.2D-01, -8.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.426248 4 C s 159 -25.944308 6 C s 256 14.685720 10 O s 198 -13.678874 8 C s 131 12.741306 5 C px 102 10.629894 4 C px 285 10.242018 11 N s 162 9.260987 6 C pz 132 -8.242102 5 C py 130 -7.817452 5 C s Vector 101 Occ=0.000000D+00 E= 4.031251D-01 MO Center= -5.2D-01, -6.7D-01, -5.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.153804 4 C s 159 -17.074285 6 C s 285 10.557883 11 N s 130 -10.204528 5 C s 162 8.772843 6 C pz 256 8.138435 10 O s 43 -7.274890 2 C s 132 -6.889931 5 C py 131 6.434960 5 C px 103 5.747415 4 C py Vector 102 Occ=0.000000D+00 E= 4.140685D-01 MO Center= -9.6D-04, -2.9D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.287783 4 C s 159 -21.540094 6 C s 198 -15.565482 8 C s 285 14.483867 11 N s 131 11.556929 5 C px 102 10.209483 4 C px 14 -9.155108 1 O s 43 9.160677 2 C s 161 -8.901420 6 C py 130 -7.042247 5 C s Vector 103 Occ=0.000000D+00 E= 4.215747D-01 MO Center= -4.5D-01, -1.7D-01, 3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.120496 2 C s 101 -22.728050 4 C s 14 -14.706892 1 O s 303 8.744642 12 H s 159 7.782885 6 C s 39 7.545464 2 C s 227 -5.070222 9 O s 285 -4.500235 11 N s 45 -4.394760 2 C py 46 -3.938004 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350213D-01 MO Center= -2.1D-01, 2.6D-01, 6.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.990423 4 C s 159 -11.529213 6 C s 14 -5.946163 1 O s 102 4.990481 4 C px 130 -4.826604 5 C s 126 -4.663136 5 C s 132 -4.589064 5 C py 285 4.560145 11 N s 131 4.516320 5 C px 256 -3.047999 10 O s Vector 105 Occ=0.000000D+00 E= 4.499237D-01 MO Center= 1.8D-01, -4.8D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.892765 4 C s 285 8.315630 11 N s 256 -5.860642 10 O s 162 5.036711 6 C pz 198 4.966441 8 C s 39 4.857296 2 C s 160 -4.715872 6 C px 159 -4.667966 6 C s 303 -4.479021 12 H s 43 -4.423164 2 C s Vector 106 Occ=0.000000D+00 E= 4.651465D-01 MO Center= -5.2D-01, 4.2D-02, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.834162 2 C s 14 -8.083227 1 O s 198 -8.016024 8 C s 285 -6.647235 11 N s 39 6.061375 2 C s 103 5.789640 4 C py 227 5.546224 9 O s 132 -5.308199 5 C py 101 -4.981389 4 C s 160 4.746365 6 C px Vector 107 Occ=0.000000D+00 E= 4.703774D-01 MO Center= -1.6D-01, 3.1D-01, -3.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.855943 8 C s 159 -23.029533 6 C s 130 -20.615904 5 C s 101 12.424632 4 C s 97 10.449856 4 C s 200 8.250027 8 C py 161 7.569830 6 C py 227 -6.634136 9 O s 194 5.623278 8 C s 43 5.382818 2 C s Vector 108 Occ=0.000000D+00 E= 4.762926D-01 MO Center= 9.5D-01, 1.7D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.143320 8 C s 256 -5.908814 10 O s 194 5.540888 8 C s 126 4.752315 5 C s 155 4.724366 6 C s 200 3.841072 8 C py 161 3.708427 6 C py 227 -3.630636 9 O s 285 -3.426835 11 N s 353 3.421782 17 H s Vector 109 Occ=0.000000D+00 E= 4.957248D-01 MO Center= -8.1D-01, 9.0D-01, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.612018 3 O s 39 -5.589281 2 C s 43 -5.451179 2 C s 155 4.460561 6 C s 133 -4.393524 5 C pz 103 4.355529 4 C py 101 -4.274659 4 C s 41 -3.437189 2 C py 194 -3.421340 8 C s 344 -3.304064 16 H s Vector 110 Occ=0.000000D+00 E= 5.044326D-01 MO Center= -1.6D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.932497 2 C s 155 9.129284 6 C s 194 -7.066203 8 C s 133 -5.798319 5 C pz 39 5.521098 2 C s 14 -5.105021 1 O s 344 -4.332376 16 H s 72 -4.007851 3 O s 131 3.712493 5 C px 159 -3.517751 6 C s center of mass -------------- x = -0.04411020 y = -0.02312681 z = 0.03817150 moments of inertia (a.u.) ------------------ 1480.193336423291 514.851437688257 420.397305384919 514.851437688257 1521.706485174830 -315.841268053280 420.397305384919 -315.841268053280 2186.955911636700 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.098446 -0.227195 -0.227195 2.552837 1 0 1 0 0.112378 -0.560771 -0.560771 1.233920 1 0 0 1 -1.015720 -0.144697 -0.144697 -0.726325 2 2 0 0 -40.066122 -326.434390 -326.434390 612.802658 2 1 1 0 3.653427 132.256134 132.256134 -260.858842 2 1 0 1 5.543352 108.830262 108.830262 -212.117172 2 0 2 0 -54.023991 -306.252385 -306.252385 558.480779 2 0 1 1 -6.560512 -78.492215 -78.492215 150.423919 2 0 0 2 -46.788009 -134.754168 -134.754168 222.720327 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.249752 0.254763 2.756730 -0.000066 -0.000060 -0.000011 2 C -2.869299 2.361031 1.412694 -0.000054 0.000134 -0.000022 3 O -3.098851 4.410134 2.347137 0.000075 -0.000032 0.000002 4 C -2.039224 1.997745 -1.313464 0.000024 -0.000010 0.000064 5 C 0.849160 1.901672 -1.500861 -0.000071 0.000065 0.000026 6 C 2.133886 -0.192158 0.048632 0.000031 0.000126 0.000056 7 H 1.655790 0.050573 2.040565 -0.000011 -0.000065 0.000011 8 C 1.080737 -2.764687 -0.751191 0.000110 -0.000081 -0.000098 9 O -0.997530 -3.484432 -0.147515 -0.000080 0.000023 -0.000034 10 O 2.580570 -4.117876 -2.216016 -0.000028 -0.000048 0.000109 11 N 4.860380 -0.145433 -0.412417 0.000003 0.000014 -0.000030 12 H -2.803060 -1.240799 1.774498 0.000051 -0.000022 0.000024 13 H -2.705982 3.630358 -2.365810 -0.000009 -0.000028 -0.000037 14 H -2.880645 0.302496 -2.117597 0.000011 -0.000031 0.000003 15 H 1.610499 3.701143 -0.840139 0.000074 -0.000038 -0.000022 16 H 1.396968 1.681367 -3.478617 -0.000045 -0.000002 -0.000009 17 H 4.156037 -3.159371 -2.353404 -0.000000 0.000037 -0.000028 18 H 5.849489 -0.630678 1.150658 -0.000007 0.000009 0.000011 19 H 5.444034 1.594527 -0.947105 -0.000009 0.000008 -0.000014 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.38 | ---------------------------------------- | WALL | 0.01 | 11.43 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 20 -551.61763107 -6.3D-07 0.00008 0.00002 0.00147 0.00705 1117.2 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33742 0.00008 2 Stretch 1 12 0.97590 0.00002 3 Stretch 2 3 1.19794 -0.00004 4 Stretch 2 4 1.52022 -0.00001 5 Stretch 4 5 1.53252 -0.00003 6 Stretch 4 13 1.08674 0.00000 7 Stretch 4 14 1.08816 0.00002 8 Stretch 5 6 1.53695 -0.00002 9 Stretch 5 15 1.09148 -0.00001 10 Stretch 5 16 1.09223 -0.00000 11 Stretch 6 7 1.09161 0.00001 12 Stretch 6 8 1.53066 0.00008 13 Stretch 6 11 1.46349 -0.00001 14 Stretch 8 9 1.20690 0.00006 15 Stretch 8 10 1.32044 -0.00006 16 Stretch 10 17 0.97858 0.00002 17 Stretch 11 18 1.01196 0.00001 18 Stretch 11 19 1.01155 0.00001 19 Bend 1 2 3 121.30392 0.00001 20 Bend 1 2 4 116.27999 -0.00002 21 Bend 2 1 12 110.86354 0.00002 22 Bend 2 4 5 110.71859 0.00001 23 Bend 2 4 13 106.97359 0.00001 24 Bend 2 4 14 110.92300 0.00000 25 Bend 3 2 4 122.37615 0.00001 26 Bend 4 5 6 115.50313 -0.00002 27 Bend 4 5 15 108.57046 0.00003 28 Bend 4 5 16 109.28401 -0.00001 29 Bend 5 4 13 108.48323 -0.00001 30 Bend 5 4 14 110.82103 -0.00000 31 Bend 5 6 7 109.13605 0.00001 32 Bend 5 6 8 109.42599 -0.00000 33 Bend 5 6 11 109.57038 -0.00001 34 Bend 6 5 15 107.14411 -0.00001 35 Bend 6 5 16 108.47278 0.00001 36 Bend 6 8 9 122.63264 -0.00002 37 Bend 6 8 10 115.20049 0.00002 38 Bend 6 11 18 111.67647 -0.00001 39 Bend 6 11 19 111.28600 -0.00001 40 Bend 7 6 8 106.69487 -0.00001 41 Bend 7 6 11 112.79783 0.00000 42 Bend 8 6 11 109.13976 0.00000 43 Bend 8 10 17 105.93880 -0.00001 44 Bend 9 8 10 122.13809 -0.00000 45 Bend 13 4 14 108.79317 -0.00000 46 Bend 15 5 16 107.58386 -0.00001 47 Bend 18 11 19 107.55812 0.00001 48 Torsion 1 2 4 5 -90.01788 -0.00001 49 Torsion 1 2 4 13 151.95867 -0.00000 50 Torsion 1 2 4 14 33.44960 -0.00001 51 Torsion 2 4 5 6 58.61738 0.00000 52 Torsion 2 4 5 15 -61.70119 0.00001 53 Torsion 2 4 5 16 -178.77811 0.00000 54 Torsion 3 2 1 12 -173.60007 0.00003 55 Torsion 3 2 4 5 87.70970 -0.00002 56 Torsion 3 2 4 13 -30.31375 -0.00001 57 Torsion 3 2 4 14 -148.82283 -0.00002 58 Torsion 4 2 1 12 4.15378 0.00002 59 Torsion 4 5 6 7 -59.03793 0.00001 60 Torsion 4 5 6 8 57.37278 0.00000 61 Torsion 4 5 6 11 176.99997 0.00000 62 Torsion 5 6 8 9 -74.39027 0.00002 63 Torsion 5 6 8 10 103.69560 0.00002 64 Torsion 5 6 11 18 145.78428 -0.00000 65 Torsion 5 6 11 19 25.56881 0.00000 66 Torsion 6 5 4 13 175.71612 0.00001 67 Torsion 6 5 4 14 -64.90885 -0.00000 68 Torsion 6 8 10 17 4.33278 -0.00002 69 Torsion 7 6 5 15 62.05443 0.00003 70 Torsion 7 6 5 16 177.92743 0.00002 71 Torsion 7 6 8 9 43.55758 0.00002 72 Torsion 7 6 8 10 -138.35655 0.00002 73 Torsion 7 6 11 18 23.99364 -0.00001 74 Torsion 7 6 11 19 -96.22184 -0.00000 75 Torsion 8 6 5 15 178.46514 0.00002 76 Torsion 8 6 5 16 -65.66186 0.00001 77 Torsion 8 6 11 18 -94.41307 -0.00001 78 Torsion 8 6 11 19 145.37145 -0.00000 79 Torsion 9 8 6 11 165.71798 0.00002 80 Torsion 9 8 10 17 -177.57089 -0.00002 81 Torsion 10 8 6 11 -16.19615 0.00002 82 Torsion 11 6 5 15 -61.90768 0.00002 83 Torsion 11 6 5 16 53.96533 0.00001 84 Torsion 13 4 5 15 55.39755 0.00001 85 Torsion 13 4 5 16 -61.67937 0.00001 86 Torsion 14 4 5 15 174.77258 0.00001 87 Torsion 14 4 5 16 57.69566 -0.00000 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21147E-06 Largest S eigenvalue : 6.21147E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.21D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 1104.2 Time prior to 1st pass: 1104.2 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176292189 -1.12D+03 1.35D-05 1.39D-05 1110.1 d= 0,ls=0.0,diis 2 -551.6176311592 -1.94D-06 7.59D-06 4.17D-06 1116.0 d= 0,ls=0.0,diis 3 -551.6176307776 3.82D-07 4.36D-06 9.61D-06 1121.9 Total DFT energy = -551.617630777622 One electron energy = -1889.472174020127 Coulomb energy = 836.346550512072 Exchange-Corr. energy = -71.666401622663 Nuclear repulsion energy = 573.174394353096 Numeric. integr. density = 78.000035987613 Total iterative time = 17.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056988D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264128D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397500 10 O s 219 0.250664 9 O s 252 0.245339 10 O s 190 0.228649 8 C s Vector 12 Occ=2.000000D+00 E=-1.226690D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390465 1 O s 64 0.263224 3 O s 10 0.234733 1 O s 35 0.233340 2 C s 68 0.154677 3 O s Vector 13 Occ=2.000000D+00 E=-1.175027D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403999 9 O s 248 -0.307519 10 O s 223 0.298170 9 O s 252 -0.200694 10 O s Vector 14 Occ=2.000000D+00 E=-1.138914D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395063 3 O s 6 -0.330116 1 O s 68 0.271075 3 O s 10 -0.214348 1 O s Vector 15 Occ=2.000000D+00 E=-1.053125D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419115 11 N s 281 0.227455 11 N s 151 0.223548 6 C s Vector 16 Occ=2.000000D+00 E=-9.240799D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304947 5 C s 93 0.265897 4 C s 277 -0.173904 11 N s Vector 17 Occ=2.000000D+00 E=-8.335350D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288446 6 C s 93 0.263400 4 C s 190 -0.162110 8 C s 277 0.162213 11 N s Vector 18 Occ=2.000000D+00 E=-7.588158D-01 MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298236 5 C s 190 -0.203980 8 C s 93 -0.167275 4 C s 35 -0.163528 2 C s Vector 19 Occ=2.000000D+00 E=-7.217766D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259146 10 O px 190 -0.191258 8 C s 245 0.174374 10 O px 253 0.164802 10 O px 155 0.155317 6 C s Vector 20 Occ=2.000000D+00 E=-6.957412D-01 MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285122 1 O py 35 0.250242 2 C s 4 0.191813 1 O py 12 0.175756 1 O py Vector 21 Occ=2.000000D+00 E=-6.435753D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155444 8 C s Vector 22 Occ=2.000000D+00 E=-6.231569D-01 MO Center= 1.4D+00, 4.7D-02, -4.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.167749 11 N pz 362 0.162794 18 H s Vector 23 Occ=2.000000D+00 E=-6.028132D-01 MO Center= 8.9D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181528 11 N px 152 0.167691 6 C px Vector 24 Occ=2.000000D+00 E=-5.915990D-01 MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177464 2 C s Vector 25 Occ=2.000000D+00 E=-5.772477D-01 MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201633 9 O px 101 0.154726 4 C s 224 0.150504 9 O px Vector 26 Occ=2.000000D+00 E=-5.535280D-01 MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177142 10 O pz 191 0.173221 8 C px Vector 27 Occ=2.000000D+00 E=-5.423593D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.248492 4 C s 9 -0.185855 1 O pz 66 0.158289 3 O py 159 -0.155416 6 C s 43 -0.152599 2 C s Vector 28 Occ=2.000000D+00 E=-5.318853D-01 MO Center= -5.6D-01, 7.3D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225546 4 C s 159 -0.176230 6 C s 36 -0.162156 2 C px Vector 29 Occ=2.000000D+00 E=-5.221498D-01 MO Center= -2.9D-01, 5.5D-01, 5.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171833 10 O py Vector 30 Occ=2.000000D+00 E=-4.939507D-01 MO Center= -3.8D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.175908 5 C s 159 0.161153 6 C s Vector 31 Occ=2.000000D+00 E=-4.793161D-01 MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.249354 6 C s 130 0.237060 5 C s 198 -0.215525 8 C s 250 0.177432 10 O py Vector 32 Occ=2.000000D+00 E=-4.632571D-01 MO Center= 2.9D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.172443 8 C s Vector 33 Occ=2.000000D+00 E=-4.484906D-01 MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221350 5 C px 94 0.210404 4 C px 127 -0.182563 5 C px Vector 34 Occ=2.000000D+00 E=-4.303122D-01 MO Center= -7.6D-01, 6.9D-01, 5.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203744 1 O pz 13 0.164334 1 O pz Vector 35 Occ=2.000000D+00 E=-4.177779D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.358484 4 C s 159 -0.336043 6 C s 222 -0.249359 9 O pz 251 0.228886 10 O pz 226 -0.224656 9 O pz 255 0.214966 10 O pz 130 -0.205352 5 C s 218 -0.166887 9 O pz 155 -0.154487 6 C s 247 0.152912 10 O pz Vector 36 Occ=2.000000D+00 E=-3.998176D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.203787 11 N pz 284 0.197846 11 N pz 221 0.195533 9 O py 225 0.188701 9 O py 283 0.157485 11 N py 281 -0.153439 11 N s Vector 37 Occ=2.000000D+00 E=-3.882805D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286738 3 O px 7 0.260962 1 O px 11 0.255816 1 O px 69 -0.251355 3 O px 61 -0.191657 3 O px 3 0.175526 1 O px Vector 38 Occ=2.000000D+00 E=-3.624782D-01 MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222156 9 O py 225 0.219735 9 O py 281 0.185152 11 N s 155 0.169279 6 C s 280 -0.164247 11 N pz 284 -0.162115 11 N pz 279 -0.159826 11 N py 283 -0.160526 11 N py 217 0.151754 9 O py Vector 39 Occ=2.000000D+00 E=-3.475897D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.445148 4 C s 67 -0.343420 3 O pz 71 -0.316588 3 O pz 159 -0.282057 6 C s 63 -0.233434 3 O pz 43 -0.198374 2 C s Vector 40 Occ=0.000000D+00 E=-2.270973D-02 MO Center= 3.3D+00, 4.3D-01, 4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.854024 2 C s 159 1.746494 6 C s 160 1.382842 6 C px 364 -1.187691 18 H s 130 1.127220 5 C s 374 -1.047154 19 H s 198 0.868035 8 C s 344 -0.775071 16 H s 334 -0.704048 15 H s 101 -0.672774 4 C s Vector 41 Occ=0.000000D+00 E=-3.275768D-03 MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.447494 4 C s 344 -2.287843 16 H s 198 2.220823 8 C s 314 -1.671055 13 H s 159 -1.393600 6 C s 364 1.221175 18 H s 178 1.127687 7 H s 133 -0.853619 5 C pz 161 0.846022 6 C py 103 0.600566 4 C py Vector 42 Occ=0.000000D+00 E= 5.749789D-03 MO Center= 1.5D+00, 7.4D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.489507 8 C s 334 2.348909 15 H s 161 1.792498 6 C py 130 -1.752499 5 C s 354 -1.441859 17 H s 131 -1.413178 5 C px 133 -1.412929 5 C pz 159 -1.385610 6 C s 43 -1.362541 2 C s 344 -1.314146 16 H s Vector 43 Occ=0.000000D+00 E= 8.058951D-03 MO Center= 6.7D-01, 1.6D-01, -1.3D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.024254 8 C s 178 2.943187 7 H s 374 -1.910121 19 H s 43 -1.884630 2 C s 162 -1.642219 6 C pz 130 1.261896 5 C s 200 -1.211415 8 C py 324 1.101064 14 H s 314 0.977186 13 H s 159 0.949268 6 C s Vector 44 Occ=0.000000D+00 E= 1.934869D-02 MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.136347 4 C s 354 2.082198 17 H s 314 -1.863294 13 H s 159 -1.211132 6 C s 198 -1.214062 8 C s 199 -0.999284 8 C px 103 0.800967 4 C py 324 -0.781822 14 H s 43 0.758647 2 C s 131 0.740632 5 C px Vector 45 Occ=0.000000D+00 E= 3.238889D-02 MO Center= -4.6D-01, 7.6D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.194212 6 C s 101 -6.723775 4 C s 130 5.622494 5 C s 198 -5.644516 8 C s 324 3.874954 14 H s 314 -3.053054 13 H s 103 2.991086 4 C py 344 -2.940119 16 H s 374 2.321031 19 H s 131 -2.221492 5 C px Vector 46 Occ=0.000000D+00 E= 3.326378D-02 MO Center= 1.1D+00, 2.4D-01, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.539494 4 C s 159 -4.999171 6 C s 178 4.070620 7 H s 160 3.530411 6 C px 344 3.042137 16 H s 314 -2.597992 13 H s 364 -2.138647 18 H s 133 2.110025 5 C pz 43 -1.924872 2 C s 130 -1.817399 5 C s Vector 47 Occ=0.000000D+00 E= 3.627313D-02 MO Center= 8.4D-01, 4.8D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.763496 4 C s 198 -5.426028 8 C s 43 -3.833345 2 C s 314 3.434702 13 H s 334 3.290660 15 H s 324 -2.727076 14 H s 344 -2.638841 16 H s 130 2.568815 5 C s 103 -2.520310 4 C py 354 2.356529 17 H s Vector 48 Occ=0.000000D+00 E= 4.710528D-02 MO Center= -1.1D-01, -7.0D-02, 1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.559738 2 C s 198 6.196212 8 C s 130 -5.458530 5 C s 101 -5.040959 4 C s 334 4.666108 15 H s 324 4.527734 14 H s 103 3.164998 4 C py 304 -3.097014 12 H s 344 -3.048166 16 H s 161 2.866865 6 C py Vector 49 Occ=0.000000D+00 E= 4.951674D-02 MO Center= -6.6D-01, 5.5D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.917367 4 C s 178 -4.218225 7 H s 131 3.239114 5 C px 344 -3.187792 16 H s 162 3.150225 6 C pz 132 -3.038995 5 C py 334 2.848719 15 H s 102 1.951868 4 C px 133 -1.680642 5 C pz 200 -1.587273 8 C py Vector 50 Occ=0.000000D+00 E= 5.495254D-02 MO Center= -2.5D-01, 5.4D-01, 2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.471116 2 C s 198 -3.669565 8 C s 285 3.387802 11 N s 334 3.160869 15 H s 160 -2.910566 6 C px 178 -2.684938 7 H s 200 -2.395087 8 C py 131 2.336003 5 C px 324 2.235279 14 H s 132 -2.217536 5 C py Vector 51 Occ=0.000000D+00 E= 6.714413D-02 MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.464521 8 C s 43 -5.657275 2 C s 178 -4.477967 7 H s 159 -3.826680 6 C s 101 3.662967 4 C s 314 -3.534071 13 H s 161 3.466503 6 C py 130 -3.426171 5 C s 334 3.191761 15 H s 364 3.139454 18 H s Vector 52 Occ=0.000000D+00 E= 7.889285D-02 MO Center= 6.7D-01, -1.9D-01, -2.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.528845 11 N s 101 -5.323148 4 C s 131 -3.961258 5 C px 160 -3.485062 6 C px 178 3.044651 7 H s 198 -2.861031 8 C s 324 -2.823946 14 H s 374 2.095794 19 H s 200 -2.009828 8 C py 130 -1.935944 5 C s Vector 53 Occ=0.000000D+00 E= 8.278794D-02 MO Center= -1.1D+00, 3.0D-01, 4.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.100768 4 C s 43 -11.120605 2 C s 130 4.110605 5 C s 46 3.549706 2 C pz 104 3.321314 4 C pz 162 3.263890 6 C pz 200 -3.197939 8 C py 160 -3.179975 6 C px 45 3.131489 2 C py 285 2.684775 11 N s Vector 54 Occ=0.000000D+00 E= 9.082233D-02 MO Center= 6.8D-02, -1.5D-01, -5.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.597301 4 C s 159 -8.350347 6 C s 43 -7.712943 2 C s 160 -7.482066 6 C px 285 6.322784 11 N s 324 3.927791 14 H s 178 3.846223 7 H s 130 -2.968159 5 C s 198 -2.922870 8 C s 314 -2.759578 13 H s Vector 55 Occ=0.000000D+00 E= 9.476588D-02 MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.976727 8 C s 43 9.201480 2 C s 130 -8.193135 5 C s 161 7.916438 6 C py 101 -6.793184 4 C s 104 -5.390265 4 C pz 200 3.716530 8 C py 159 -3.487295 6 C s 199 3.133624 8 C px 324 -2.832162 14 H s Vector 56 Occ=0.000000D+00 E= 9.943887D-02 MO Center= -4.9D-02, 2.7D-01, 2.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.570402 6 C s 101 6.420010 4 C s 43 4.281058 2 C s 130 -3.883313 5 C s 161 -3.685244 6 C py 102 3.125724 4 C px 131 3.139697 5 C px 200 2.771075 8 C py 72 -2.689240 3 O s 44 1.760288 2 C px Vector 57 Occ=0.000000D+00 E= 1.041269D-01 MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.585712 4 C s 159 -9.554579 6 C s 131 8.144809 5 C px 162 5.524583 6 C pz 102 4.588843 4 C px 43 -3.783002 2 C s 201 -3.651998 8 C pz 161 -3.600569 6 C py 46 3.138814 2 C pz 178 -2.549730 7 H s Vector 58 Occ=0.000000D+00 E= 1.096779D-01 MO Center= 5.8D-01, 2.3D-01, -8.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.175343 6 C s 130 15.480719 5 C s 198 -14.282740 8 C s 101 -11.451785 4 C s 160 7.926968 6 C px 285 -7.246790 11 N s 162 -5.493513 6 C pz 199 -5.065265 8 C px 102 -4.683418 4 C px 200 -4.228600 8 C py Vector 59 Occ=0.000000D+00 E= 1.184724D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.071841 8 C s 43 10.770086 2 C s 161 4.512441 6 C py 314 -4.222440 13 H s 101 -4.018923 4 C s 132 3.922310 5 C py 133 -3.674397 5 C pz 334 -3.667352 15 H s 344 -3.632122 16 H s 200 3.249898 8 C py Vector 60 Occ=0.000000D+00 E= 1.235465D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.088751 4 C s 159 -15.926491 6 C s 131 8.669730 5 C px 178 7.568789 7 H s 130 -7.004003 5 C s 43 -4.877003 2 C s 162 -3.524139 6 C pz 102 3.414754 4 C px 304 2.563096 12 H s 133 2.465623 5 C pz Vector 61 Occ=0.000000D+00 E= 1.304271D-01 MO Center= 5.6D-01, 3.7D-02, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.395202 8 C s 43 17.166995 2 C s 104 -8.568252 4 C pz 161 -8.135307 6 C py 159 7.598224 6 C s 131 7.079074 5 C px 101 -5.890245 4 C s 178 -5.724733 7 H s 130 5.299307 5 C s 133 5.006941 5 C pz Vector 62 Occ=0.000000D+00 E= 1.354799D-01 MO Center= -6.4D-01, 9.1D-01, 3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.939212 8 C s 130 -7.909798 5 C s 178 6.556420 7 H s 101 -5.568383 4 C s 132 5.557578 5 C py 159 -5.306603 6 C s 161 5.243958 6 C py 334 -4.770507 15 H s 43 4.429858 2 C s 102 4.201621 4 C px Vector 63 Occ=0.000000D+00 E= 1.398621D-01 MO Center= 6.3D-02, 6.8D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.543087 8 C s 159 24.973013 6 C s 130 19.091993 5 C s 101 -17.450634 4 C s 161 -10.898048 6 C py 162 -9.359590 6 C pz 131 -8.318067 5 C px 285 -7.183748 11 N s 133 6.827080 5 C pz 199 -6.820017 8 C px Vector 64 Occ=0.000000D+00 E= 1.438629D-01 MO Center= 4.1D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.451874 8 C s 101 21.271626 4 C s 159 -18.330003 6 C s 43 -16.433030 2 C s 130 -11.447775 5 C s 161 7.949693 6 C py 46 6.624842 2 C pz 200 6.592836 8 C py 104 5.467297 4 C pz 344 5.305718 16 H s Vector 65 Occ=0.000000D+00 E= 1.476628D-01 MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.433767 14 H s 103 8.129589 4 C py 101 -7.789625 4 C s 130 -5.685285 5 C s 314 -4.605114 13 H s 43 4.168970 2 C s 199 4.071704 8 C px 344 3.923428 16 H s 162 -3.407889 6 C pz 133 3.193813 5 C pz Vector 66 Occ=0.000000D+00 E= 1.511542D-01 MO Center= 1.0D+00, 9.0D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.222511 4 C s 178 -7.976032 7 H s 43 -7.747778 2 C s 162 7.660426 6 C pz 132 -6.591632 5 C py 103 6.269017 4 C py 160 6.119426 6 C px 285 -5.570728 11 N s 133 -5.102095 5 C pz 314 -4.880986 13 H s Vector 67 Occ=0.000000D+00 E= 1.617218D-01 MO Center= 2.7D-03, 2.2D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.186295 4 C s 198 8.445806 8 C s 344 7.744325 16 H s 324 -7.049691 14 H s 132 6.933828 5 C py 159 -6.027844 6 C s 133 5.359057 5 C pz 334 -5.086967 15 H s 160 5.029382 6 C px 43 -4.081282 2 C s Vector 68 Occ=0.000000D+00 E= 1.654048D-01 MO Center= -1.8D-01, 4.1D-01, -2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.782525 2 C s 198 -15.636432 8 C s 102 12.524092 4 C px 161 -9.309804 6 C py 159 -8.822781 6 C s 160 8.673211 6 C px 131 7.476773 5 C px 46 -7.023613 2 C pz 133 5.998818 5 C pz 130 -5.607979 5 C s Vector 69 Occ=0.000000D+00 E= 1.682101D-01 MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.595843 4 C s 159 -18.283111 6 C s 43 -15.924750 2 C s 131 7.506004 5 C px 161 -5.907087 6 C py 102 5.664979 4 C px 198 -5.547292 8 C s 104 4.895298 4 C pz 133 4.281940 5 C pz 46 3.749106 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741767D-01 MO Center= 2.0D-01, 8.4D-01, 9.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.608810 2 C s 130 -23.958404 5 C s 159 -20.916079 6 C s 198 15.024272 8 C s 131 8.992418 5 C px 102 8.419235 4 C px 334 6.883674 15 H s 132 -6.258714 5 C py 324 5.453413 14 H s 103 5.367108 4 C py Vector 71 Occ=0.000000D+00 E= 1.813719D-01 MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.964679 4 C s 43 -19.103117 2 C s 159 -14.420937 6 C s 132 -9.591311 5 C py 104 8.063262 4 C pz 103 7.145827 4 C py 131 6.182603 5 C px 162 5.981508 6 C pz 334 4.936263 15 H s 161 4.465550 6 C py Vector 72 Occ=0.000000D+00 E= 1.984886D-01 MO Center= 1.8D+00, 6.4D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.086132 4 C s 159 -24.538697 6 C s 131 13.709822 5 C px 130 -11.172192 5 C s 102 9.462526 4 C px 198 6.390822 8 C s 178 6.097968 7 H s 133 3.858105 5 C pz 334 -3.737335 15 H s 132 -3.002325 5 C py Vector 73 Occ=0.000000D+00 E= 2.028381D-01 MO Center= 1.2D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.397910 4 C s 159 -33.010856 6 C s 198 20.049096 8 C s 130 -18.134317 5 C s 131 15.345990 5 C px 162 12.225305 6 C pz 43 -9.384984 2 C s 102 8.920648 4 C px 285 6.927995 11 N s 178 -6.604741 7 H s Vector 74 Occ=0.000000D+00 E= 2.130294D-01 MO Center= 1.0D+00, 2.2D-03, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.857341 4 C s 43 -28.153455 2 C s 198 -27.468169 8 C s 130 12.374335 5 C s 132 -10.361733 5 C py 161 -10.264741 6 C py 285 9.080712 11 N s 162 8.735475 6 C pz 104 8.513226 4 C pz 131 8.161794 5 C px Vector 75 Occ=0.000000D+00 E= 2.186710D-01 MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.552188 8 C s 101 14.069076 4 C s 285 -9.022601 11 N s 160 7.423563 6 C px 162 7.448065 6 C pz 43 -7.313607 2 C s 178 -7.264923 7 H s 155 6.283985 6 C s 200 5.043289 8 C py 159 -4.572068 6 C s Vector 76 Occ=0.000000D+00 E= 2.264783D-01 MO Center= 3.3D-01, 8.8D-02, 2.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.785357 2 C s 161 -6.431638 6 C py 159 -6.346325 6 C s 198 -6.015661 8 C s 101 5.885146 4 C s 131 4.285406 5 C px 162 -4.239272 6 C pz 102 4.124530 4 C px 14 -4.029284 1 O s 130 -3.980885 5 C s Vector 77 Occ=0.000000D+00 E= 2.336154D-01 MO Center= -2.9D-01, -6.6D-01, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.928985 8 C s 130 -10.787269 5 C s 159 -9.051756 6 C s 161 7.630720 6 C py 43 5.569304 2 C s 133 -4.693046 5 C pz 194 -3.708466 8 C s 160 3.456757 6 C px 200 3.254621 8 C py 126 2.596109 5 C s Vector 78 Occ=0.000000D+00 E= 2.421003D-01 MO Center= -1.6D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.732399 4 C s 43 13.756846 2 C s 198 10.155673 8 C s 104 -8.360952 4 C pz 130 -8.070638 5 C s 132 7.037410 5 C py 133 6.192459 5 C pz 334 -4.556432 15 H s 343 3.817922 16 H s 344 3.775890 16 H s Vector 79 Occ=0.000000D+00 E= 2.453538D-01 MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.468946 2 C s 101 -11.613432 4 C s 159 5.375219 6 C s 39 5.194324 2 C s 285 5.130911 11 N s 198 -4.791399 8 C s 14 -4.641575 1 O s 194 -4.573834 8 C s 46 -3.127276 2 C pz 227 2.888952 9 O s Vector 80 Occ=0.000000D+00 E= 2.548756D-01 MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.485565 8 C s 43 -12.011209 2 C s 161 8.304868 6 C py 285 -5.476959 11 N s 101 4.717538 4 C s 103 4.707145 4 C py 133 -4.489368 5 C pz 131 -4.010744 5 C px 104 3.791164 4 C pz 160 3.676693 6 C px Vector 81 Occ=0.000000D+00 E= 2.622774D-01 MO Center= 9.4D-02, 1.0D+00, -2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.984753 2 C s 101 -14.478026 4 C s 130 -10.425762 5 C s 131 9.922057 5 C px 104 -9.349909 4 C pz 46 -7.686851 2 C pz 344 -6.562818 16 H s 102 6.329953 4 C px 14 -5.933171 1 O s 44 5.841518 2 C px Vector 82 Occ=0.000000D+00 E= 2.654213D-01 MO Center= 2.8D-01, 4.0D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.207798 6 C s 130 14.118726 5 C s 101 -12.687547 4 C s 198 -10.871196 8 C s 285 -9.288348 11 N s 103 7.626502 4 C py 126 -5.425038 5 C s 132 -5.390118 5 C py 178 -5.025459 7 H s 43 4.987890 2 C s Vector 83 Occ=0.000000D+00 E= 2.728493D-01 MO Center= 9.2D-01, -7.4D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.731932 6 C s 285 -10.016678 11 N s 101 -9.186278 4 C s 178 -6.129060 7 H s 131 -6.069177 5 C px 130 5.879523 5 C s 160 5.871446 6 C px 198 4.664682 8 C s 133 -4.147978 5 C pz 161 3.873858 6 C py Vector 84 Occ=0.000000D+00 E= 2.826691D-01 MO Center= 2.9D-01, -6.8D-01, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.684733 4 C s 159 -25.587428 6 C s 43 -19.323135 2 C s 198 16.420642 8 C s 130 -11.464095 5 C s 162 9.154438 6 C pz 104 8.842643 4 C pz 161 8.786395 6 C py 285 6.962102 11 N s 131 6.326431 5 C px Vector 85 Occ=0.000000D+00 E= 2.906205D-01 MO Center= 3.4D-01, -2.5D-01, -3.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.552883 8 C s 159 -23.491376 6 C s 130 -18.871820 5 C s 101 18.388499 4 C s 285 13.994864 11 N s 162 12.232355 6 C pz 160 -10.270126 6 C px 43 -8.322574 2 C s 161 7.958137 6 C py 178 -7.658315 7 H s Vector 86 Occ=0.000000D+00 E= 2.947068D-01 MO Center= -3.4D-01, 8.8D-02, 4.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.394058 4 C s 159 -34.621685 6 C s 198 22.674023 8 C s 130 -18.403960 5 C s 43 -12.375933 2 C s 285 6.918607 11 N s 131 6.840280 5 C px 200 6.322262 8 C py 102 5.632781 4 C px 104 4.614690 4 C pz Vector 87 Occ=0.000000D+00 E= 3.011883D-01 MO Center= -2.4D-01, -4.3D-01, -9.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.044708 4 C s 43 -13.187875 2 C s 160 -8.028351 6 C px 103 7.519865 4 C py 285 7.203812 11 N s 198 -6.222171 8 C s 324 6.052992 14 H s 132 -5.825290 5 C py 159 -5.679910 6 C s 162 5.329221 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077439D-01 MO Center= 4.0D-01, -1.0D+00, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.798891 11 N s 198 -4.851305 8 C s 200 -4.292604 8 C py 131 -4.237484 5 C px 353 -3.867895 17 H s 103 -3.211570 4 C py 363 -3.121212 18 H s 101 -3.078473 4 C s 159 2.960644 6 C s 43 2.707332 2 C s Vector 89 Occ=0.000000D+00 E= 3.112373D-01 MO Center= -2.5D-01, -6.9D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.057954 4 C s 159 -12.036855 6 C s 198 11.180313 8 C s 160 6.652634 6 C px 285 -6.334409 11 N s 43 -6.248994 2 C s 161 6.084896 6 C py 103 -5.802908 4 C py 130 -5.293314 5 C s 303 5.024167 12 H s Vector 90 Occ=0.000000D+00 E= 3.158832D-01 MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.956059 4 C s 159 -8.981524 6 C s 43 -8.605100 2 C s 160 7.022469 6 C px 198 4.697211 8 C s 130 -4.489376 5 C s 14 3.797030 1 O s 324 -3.745559 14 H s 39 -3.627703 2 C s 304 3.583873 12 H s Vector 91 Occ=0.000000D+00 E= 3.229105D-01 MO Center= -2.7D-01, -3.2D-01, -7.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.062491 4 C s 162 8.410795 6 C pz 198 -7.613221 8 C s 159 -6.841818 6 C s 43 -6.440481 2 C s 161 -4.481650 6 C py 324 -4.496211 14 H s 178 -4.189877 7 H s 256 3.970697 10 O s 103 -3.885711 4 C py Vector 92 Occ=0.000000D+00 E= 3.285504D-01 MO Center= -3.3D-01, 2.4D-01, 3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.529057 4 C s 43 -24.289098 2 C s 159 -14.983183 6 C s 162 9.495026 6 C pz 160 -8.301735 6 C px 198 7.344097 8 C s 303 6.999285 12 H s 131 6.102910 5 C px 104 5.319620 4 C pz 14 -4.511054 1 O s Vector 93 Occ=0.000000D+00 E= 3.319184D-01 MO Center= -7.1D-02, 1.0D+00, 5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.979692 4 C s 43 -10.197383 2 C s 162 -6.658671 6 C pz 178 5.655001 7 H s 130 5.280494 5 C s 256 -5.061248 10 O s 159 -4.658512 6 C s 103 -4.603220 4 C py 39 -4.532427 2 C s 160 4.036444 6 C px Vector 94 Occ=0.000000D+00 E= 3.410688D-01 MO Center= -8.0D-01, -5.9D-01, 4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.597526 8 C s 43 -8.857006 2 C s 161 8.597516 6 C py 103 8.483680 4 C py 314 -6.751486 13 H s 102 -6.648161 4 C px 160 -4.292163 6 C px 201 4.242328 8 C pz 130 -4.151920 5 C s 131 -4.085987 5 C px Vector 95 Occ=0.000000D+00 E= 3.422547D-01 MO Center= -7.5D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.572092 4 C s 159 -18.240515 6 C s 198 16.786696 8 C s 130 -9.241751 5 C s 160 8.100661 6 C px 285 -7.135935 11 N s 161 4.887138 6 C py 102 4.628217 4 C px 256 -4.061319 10 O s 162 3.460626 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565419D-01 MO Center= -8.0D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.304632 11 N s 43 7.799420 2 C s 178 6.141652 7 H s 162 -5.769665 6 C pz 101 5.617648 4 C s 46 -5.447483 2 C pz 102 5.223527 4 C px 131 5.237531 5 C px 160 -4.984004 6 C px 159 -4.619537 6 C s Vector 97 Occ=0.000000D+00 E= 3.656080D-01 MO Center= -8.9D-01, 5.5D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.008343 2 C s 101 -12.941740 4 C s 285 12.968066 11 N s 130 -6.060093 5 C s 160 -5.345817 6 C px 104 -5.169680 4 C pz 103 4.288807 4 C py 303 3.696469 12 H s 353 -3.460746 17 H s 72 -3.236032 3 O s Vector 98 Occ=0.000000D+00 E= 3.774085D-01 MO Center= -6.4D-02, 8.3D-01, 5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.372060 5 C s 198 -26.282429 8 C s 159 23.533865 6 C s 43 -17.956513 2 C s 101 16.378212 4 C s 161 -9.356980 6 C py 285 -8.270734 11 N s 178 -6.690895 7 H s 177 -6.415221 7 H s 46 6.365844 2 C pz Vector 99 Occ=0.000000D+00 E= 3.839830D-01 MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.619755 2 C s 130 -13.828642 5 C s 159 -12.130259 6 C s 198 7.388326 8 C s 72 -7.088735 3 O s 102 5.569033 4 C px 46 -5.011842 2 C pz 131 4.969458 5 C px 285 -4.835075 11 N s 324 4.445967 14 H s Vector 100 Occ=0.000000D+00 E= 3.932878D-01 MO Center= 6.4D-01, -6.2D-01, -8.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.419213 4 C s 159 -25.933583 6 C s 256 14.698474 10 O s 198 -13.689074 8 C s 131 12.757157 5 C px 102 10.637401 4 C px 285 10.216951 11 N s 162 9.285030 6 C pz 132 -8.252107 5 C py 130 -7.834626 5 C s Vector 101 Occ=0.000000D+00 E= 4.031231D-01 MO Center= -5.2D-01, -6.7D-01, -5.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.084463 4 C s 159 -17.044149 6 C s 285 10.525495 11 N s 130 -10.217246 5 C s 162 8.763203 6 C pz 256 8.115129 10 O s 43 -7.251702 2 C s 132 -6.876585 5 C py 131 6.423745 5 C px 103 5.753059 4 C py Vector 102 Occ=0.000000D+00 E= 4.140674D-01 MO Center= -6.1D-03, -2.9D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.305199 4 C s 159 -21.539077 6 C s 198 -15.597388 8 C s 285 14.471358 11 N s 131 11.570316 5 C px 102 10.225656 4 C px 14 -9.198380 1 O s 43 9.199321 2 C s 161 -8.913281 6 C py 130 -7.046091 5 C s Vector 103 Occ=0.000000D+00 E= 4.215706D-01 MO Center= -4.5D-01, -1.7D-01, 3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.097348 2 C s 101 -22.792505 4 C s 14 -14.673011 1 O s 303 8.742700 12 H s 159 7.784749 6 C s 39 7.532237 2 C s 227 -5.088277 9 O s 285 -4.504226 11 N s 45 -4.381689 2 C py 46 -3.932452 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350260D-01 MO Center= -2.0D-01, 2.6D-01, 6.6D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.957986 4 C s 159 -11.491290 6 C s 14 -5.947257 1 O s 102 4.974367 4 C px 130 -4.807717 5 C s 126 -4.675457 5 C s 132 -4.588653 5 C py 285 4.541578 11 N s 131 4.499839 5 C px 256 -3.055456 10 O s Vector 105 Occ=0.000000D+00 E= 4.499028D-01 MO Center= 1.8D-01, -4.8D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.914904 4 C s 285 8.325640 11 N s 256 -5.871482 10 O s 198 5.072030 8 C s 162 5.032865 6 C pz 39 4.838508 2 C s 159 -4.723850 6 C s 160 -4.719717 6 C px 303 -4.468671 12 H s 43 -4.420221 2 C s Vector 106 Occ=0.000000D+00 E= 4.651449D-01 MO Center= -5.2D-01, 4.5D-02, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.845923 2 C s 14 -8.087716 1 O s 198 -8.033651 8 C s 285 -6.627807 11 N s 39 6.077632 2 C s 103 5.796872 4 C py 227 5.560661 9 O s 132 -5.323877 5 C py 101 -5.012296 4 C s 160 4.731347 6 C px Vector 107 Occ=0.000000D+00 E= 4.704029D-01 MO Center= -1.7D-01, 3.1D-01, -3.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.924377 8 C s 159 -23.016541 6 C s 130 -20.646008 5 C s 101 12.361980 4 C s 97 10.437861 4 C s 200 8.267541 8 C py 161 7.593602 6 C py 227 -6.657104 9 O s 194 5.641626 8 C s 43 5.411771 2 C s Vector 108 Occ=0.000000D+00 E= 4.762904D-01 MO Center= 9.5D-01, 1.7D-01, -5.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.014983 8 C s 256 -5.904578 10 O s 194 5.521073 8 C s 126 4.751794 5 C s 155 4.730186 6 C s 200 3.808868 8 C py 161 3.671211 6 C py 227 -3.605041 9 O s 353 3.415008 17 H s 285 -3.379946 11 N s Vector 109 Occ=0.000000D+00 E= 4.957250D-01 MO Center= -8.2D-01, 9.1D-01, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.610833 3 O s 39 -5.591010 2 C s 43 -5.469576 2 C s 155 4.461090 6 C s 133 -4.389088 5 C pz 103 4.346343 4 C py 101 -4.253601 4 C s 41 -3.436850 2 C py 194 -3.440559 8 C s 344 -3.301742 16 H s Vector 110 Occ=0.000000D+00 E= 5.044092D-01 MO Center= -1.6D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.923516 2 C s 155 9.114026 6 C s 194 -7.057092 8 C s 133 -5.801144 5 C pz 39 5.521901 2 C s 14 -5.097970 1 O s 344 -4.332295 16 H s 72 -4.004543 3 O s 131 3.710299 5 C px 159 -3.519205 6 C s center of mass -------------- x = -0.04439518 y = -0.02301996 z = 0.03818799 moments of inertia (a.u.) ------------------ 1480.113849272365 515.109891042349 420.454866995107 515.109891042349 1521.882854723755 -315.668130174395 420.454866995107 -315.668130174395 2187.200389830698 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.099928 -0.216670 -0.216670 2.533268 1 0 1 0 0.112307 -0.564479 -0.564479 1.241266 1 0 0 1 -1.015728 -0.145243 -0.145243 -0.725242 2 2 0 0 -40.069552 -326.498411 -326.498411 612.927270 2 1 1 0 3.654379 132.322791 132.322791 -260.991203 2 1 0 1 5.543856 108.846965 108.846965 -212.150074 2 0 2 0 -54.017860 -306.247805 -306.247805 558.477750 2 0 1 1 -6.554346 -78.447388 -78.447388 150.340429 2 0 0 2 -46.785994 -134.736084 -134.736084 222.686173 Line search: step= 1.00 grad=-5.2D-07 hess= 8.0D-07 energy= -551.617631 mode=accept new step= 1.00 predicted energy= -551.617631 -------- Step 21 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.71938057 0.13505179 1.45892727 2 C 6.0000 -1.51877523 1.24946497 0.74730834 3 O 8.0000 -1.64155091 2.33392754 1.24125773 4 C 6.0000 -1.07906753 1.05712862 -0.69520269 5 C 6.0000 0.44945038 1.00623309 -0.79404578 6 C 6.0000 1.12942562 -0.10169192 0.02588896 7 H 1.0000 0.87624364 0.02691851 1.07993802 8 C 6.0000 0.57190549 -1.46293909 -0.39719732 9 O 8.0000 -0.52753756 -1.84396950 -0.07704370 10 O 8.0000 1.36515223 -2.17882236 -1.17303309 11 N 7.0000 2.57205027 -0.07701333 -0.21832947 12 H 1.0000 -1.48260669 -0.65647003 0.93943757 13 H 1.0000 -1.43175088 1.92106314 -1.25216000 14 H 1.0000 -1.52413786 0.15989733 -1.12062161 15 H 1.0000 0.85196505 1.95856660 -0.44414448 16 H 1.0000 0.73967306 0.89004065 -1.84057796 17 H 1.0000 2.19873361 -1.67154842 -1.24638869 18 H 1.0000 3.09579547 -0.33505025 0.60820414 19 H 1.0000 2.88118295 0.84385149 -0.50053691 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 573.1743943531 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.5332684527 1.2412655609 -0.7252418925 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21147E-06 Largest S eigenvalue : 6.21147E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.21D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 1122.1 Time prior to 1st pass: 1122.1 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176315920 -1.12D+03 5.06D-07 1.91D-08 1128.0 d= 0,ls=0.0,diis 2 -551.6176315959 -3.88D-09 4.69D-07 1.72D-08 1133.9 Total DFT energy = -551.617631595916 One electron energy = -1889.473706004964 Coulomb energy = 836.347844904387 Exchange-Corr. energy = -71.666164848436 Nuclear repulsion energy = 573.174394353096 Numeric. integr. density = 78.000035984010 Total iterative time = 11.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056989D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264129D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397493 10 O s 219 0.250673 9 O s 252 0.245334 10 O s 190 0.228651 8 C s Vector 12 Occ=2.000000D+00 E=-1.226693D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390494 1 O s 64 0.263186 3 O s 10 0.234752 1 O s 35 0.233336 2 C s 68 0.154651 3 O s Vector 13 Occ=2.000000D+00 E=-1.175029D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403995 9 O s 248 -0.307527 10 O s 223 0.298169 9 O s 252 -0.200699 10 O s Vector 14 Occ=2.000000D+00 E=-1.138911D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395083 3 O s 6 -0.330084 1 O s 68 0.271086 3 O s 10 -0.214328 1 O s Vector 15 Occ=2.000000D+00 E=-1.053125D+00 MO Center= 2.1D+00, -1.2D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419114 11 N s 281 0.227454 11 N s 151 0.223550 6 C s Vector 16 Occ=2.000000D+00 E=-9.240820D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304946 5 C s 93 0.265899 4 C s 277 -0.173904 11 N s Vector 17 Occ=2.000000D+00 E=-8.335368D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288446 6 C s 93 0.263399 4 C s 190 -0.162109 8 C s 277 0.162214 11 N s Vector 18 Occ=2.000000D+00 E=-7.588173D-01 MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298238 5 C s 190 -0.203980 8 C s 93 -0.167270 4 C s 35 -0.163529 2 C s Vector 19 Occ=2.000000D+00 E=-7.217771D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.259140 10 O px 190 -0.191256 8 C s 245 0.174370 10 O px 253 0.164797 10 O px 155 0.155313 6 C s Vector 20 Occ=2.000000D+00 E=-6.957454D-01 MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285124 1 O py 35 0.250234 2 C s 4 0.191815 1 O py 12 0.175758 1 O py Vector 21 Occ=2.000000D+00 E=-6.435763D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155442 8 C s Vector 22 Occ=2.000000D+00 E=-6.231580D-01 MO Center= 1.4D+00, 4.7D-02, -4.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.167747 11 N pz 362 0.162792 18 H s Vector 23 Occ=2.000000D+00 E=-6.028146D-01 MO Center= 8.9D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181527 11 N px 152 0.167688 6 C px Vector 24 Occ=2.000000D+00 E=-5.915996D-01 MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177464 2 C s Vector 25 Occ=2.000000D+00 E=-5.772497D-01 MO Center= 1.4D-01, -5.5D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201634 9 O px 101 0.154723 4 C s 224 0.150504 9 O px Vector 26 Occ=2.000000D+00 E=-5.535286D-01 MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.177133 10 O pz 191 0.173225 8 C px Vector 27 Occ=2.000000D+00 E=-5.423592D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.248563 4 C s 9 -0.185869 1 O pz 66 0.158238 3 O py 159 -0.155478 6 C s 43 -0.152623 2 C s Vector 28 Occ=2.000000D+00 E=-5.318843D-01 MO Center= -5.6D-01, 7.3D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225461 4 C s 159 -0.176161 6 C s 36 -0.162176 2 C px Vector 29 Occ=2.000000D+00 E=-5.221490D-01 MO Center= -2.9D-01, 5.5D-01, 5.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171842 10 O py Vector 30 Occ=2.000000D+00 E=-4.939524D-01 MO Center= -3.8D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.175923 5 C s 159 0.161175 6 C s Vector 31 Occ=2.000000D+00 E=-4.793172D-01 MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.249345 6 C s 130 0.237049 5 C s 198 -0.215528 8 C s 250 0.177440 10 O py Vector 32 Occ=2.000000D+00 E=-4.632571D-01 MO Center= 2.9D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.172430 8 C s Vector 33 Occ=2.000000D+00 E=-4.484925D-01 MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221349 5 C px 94 0.210403 4 C px 127 -0.182561 5 C px Vector 34 Occ=2.000000D+00 E=-4.303145D-01 MO Center= -7.6D-01, 6.9D-01, 5.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203744 1 O pz 13 0.164334 1 O pz Vector 35 Occ=2.000000D+00 E=-4.177795D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.358482 4 C s 159 -0.336039 6 C s 222 -0.249360 9 O pz 251 0.228880 10 O pz 226 -0.224657 9 O pz 255 0.214962 10 O pz 130 -0.205346 5 C s 218 -0.166888 9 O pz 155 -0.154490 6 C s 247 0.152908 10 O pz Vector 36 Occ=2.000000D+00 E=-3.998184D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.203783 11 N pz 284 0.197845 11 N pz 221 0.195545 9 O py 225 0.188712 9 O py 283 0.157476 11 N py 281 -0.153429 11 N s Vector 37 Occ=2.000000D+00 E=-3.882790D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286744 3 O px 7 0.260947 1 O px 11 0.255802 1 O px 69 -0.251362 3 O px 61 -0.191661 3 O px 3 0.175517 1 O px Vector 38 Occ=2.000000D+00 E=-3.624794D-01 MO Center= 8.8D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.222148 9 O py 225 0.219727 9 O py 281 0.185153 11 N s 155 0.169283 6 C s 280 -0.164256 11 N pz 284 -0.162126 11 N pz 279 -0.159827 11 N py 283 -0.160526 11 N py 217 0.151749 9 O py Vector 39 Occ=2.000000D+00 E=-3.475836D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.445169 4 C s 67 -0.343426 3 O pz 71 -0.316596 3 O pz 159 -0.282068 6 C s 63 -0.233437 3 O pz 43 -0.198376 2 C s Vector 40 Occ=0.000000D+00 E=-2.270971D-02 MO Center= 3.3D+00, 4.3D-01, 4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.854050 2 C s 159 1.746524 6 C s 160 1.382853 6 C px 364 -1.187699 18 H s 130 1.127228 5 C s 374 -1.047141 19 H s 198 0.868026 8 C s 344 -0.775061 16 H s 334 -0.704046 15 H s 101 -0.672816 4 C s Vector 41 Occ=0.000000D+00 E=-3.275862D-03 MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.447573 4 C s 344 -2.287845 16 H s 198 2.220853 8 C s 314 -1.671048 13 H s 159 -1.393638 6 C s 364 1.221154 18 H s 178 1.127680 7 H s 133 -0.853622 5 C pz 161 0.846015 6 C py 103 0.600549 4 C py Vector 42 Occ=0.000000D+00 E= 5.749581D-03 MO Center= 1.5D+00, 7.4D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.489457 8 C s 334 2.348884 15 H s 161 1.792479 6 C py 130 -1.752486 5 C s 354 -1.441774 17 H s 131 -1.413160 5 C px 133 -1.412904 5 C pz 159 -1.385626 6 C s 43 -1.362501 2 C s 344 -1.314098 16 H s Vector 43 Occ=0.000000D+00 E= 8.058662D-03 MO Center= 6.7D-01, 1.6D-01, -1.3D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.024260 8 C s 178 2.943189 7 H s 374 -1.910113 19 H s 43 -1.884582 2 C s 162 -1.642234 6 C pz 130 1.261939 5 C s 200 -1.211411 8 C py 324 1.101090 14 H s 314 0.977110 13 H s 159 0.949323 6 C s Vector 44 Occ=0.000000D+00 E= 1.934748D-02 MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.136258 4 C s 354 2.082241 17 H s 314 -1.863214 13 H s 159 -1.211095 6 C s 198 -1.214033 8 C s 199 -0.999268 8 C px 103 0.800946 4 C py 324 -0.781775 14 H s 43 0.758851 2 C s 131 0.740743 5 C px Vector 45 Occ=0.000000D+00 E= 3.238853D-02 MO Center= -4.6D-01, 7.6D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.194005 6 C s 101 -6.723416 4 C s 130 5.622426 5 C s 198 -5.644443 8 C s 324 3.874877 14 H s 314 -3.053160 13 H s 103 2.991105 4 C py 344 -2.940053 16 H s 374 2.321007 19 H s 131 -2.221446 5 C px Vector 46 Occ=0.000000D+00 E= 3.326347D-02 MO Center= 1.1D+00, 2.4D-01, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.540061 4 C s 159 -4.999495 6 C s 178 4.070600 7 H s 160 3.530387 6 C px 344 3.042172 16 H s 314 -2.597804 13 H s 364 -2.138644 18 H s 133 2.110036 5 C pz 43 -1.924989 2 C s 130 -1.817467 5 C s Vector 47 Occ=0.000000D+00 E= 3.627294D-02 MO Center= 8.4D-01, 4.8D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.763107 4 C s 198 -5.426232 8 C s 43 -3.833352 2 C s 314 3.434854 13 H s 334 3.290509 15 H s 324 -2.727145 14 H s 344 -2.638784 16 H s 130 2.568997 5 C s 103 -2.520397 4 C py 354 2.356562 17 H s Vector 48 Occ=0.000000D+00 E= 4.710507D-02 MO Center= -1.1D-01, -7.0D-02, 1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.559579 2 C s 198 6.196050 8 C s 130 -5.458488 5 C s 101 -5.041154 4 C s 334 4.665922 15 H s 324 4.527625 14 H s 103 3.164822 4 C py 304 -3.097154 12 H s 344 -3.047934 16 H s 161 2.866776 6 C py Vector 49 Occ=0.000000D+00 E= 4.951631D-02 MO Center= -6.6D-01, 5.5D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.916960 4 C s 178 -4.218400 7 H s 131 3.239247 5 C px 344 -3.188197 16 H s 162 3.150422 6 C pz 132 -3.039304 5 C py 334 2.849338 15 H s 102 1.952046 4 C px 133 -1.680955 5 C pz 200 -1.587151 8 C py Vector 50 Occ=0.000000D+00 E= 5.495288D-02 MO Center= -2.5D-01, 5.4D-01, 2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.470888 2 C s 198 -3.669670 8 C s 285 3.387830 11 N s 334 3.160732 15 H s 160 -2.910591 6 C px 178 -2.684906 7 H s 200 -2.395092 8 C py 131 2.335875 5 C px 324 2.235256 14 H s 132 -2.217434 5 C py Vector 51 Occ=0.000000D+00 E= 6.714390D-02 MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.464819 8 C s 43 -5.657009 2 C s 178 -4.478001 7 H s 159 -3.826756 6 C s 101 3.662862 4 C s 314 -3.534028 13 H s 161 3.466643 6 C py 130 -3.426333 5 C s 334 3.191784 15 H s 364 3.139433 18 H s Vector 52 Occ=0.000000D+00 E= 7.889270D-02 MO Center= 6.7D-01, -1.9D-01, -2.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.528713 11 N s 101 -5.323552 4 C s 131 -3.961271 5 C px 160 -3.484927 6 C px 178 3.044641 7 H s 198 -2.860943 8 C s 324 -2.823903 14 H s 374 2.095744 19 H s 200 -2.009741 8 C py 130 -1.935993 5 C s Vector 53 Occ=0.000000D+00 E= 8.278806D-02 MO Center= -1.1D+00, 3.0D-01, 4.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.100643 4 C s 43 -11.120831 2 C s 130 4.110707 5 C s 46 3.549789 2 C pz 104 3.321331 4 C pz 162 3.263845 6 C pz 200 -3.197990 8 C py 160 -3.180007 6 C px 45 3.131511 2 C py 285 2.684824 11 N s Vector 54 Occ=0.000000D+00 E= 9.082222D-02 MO Center= 6.8D-02, -1.5D-01, -5.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.597480 4 C s 159 -8.350503 6 C s 43 -7.713079 2 C s 160 -7.482171 6 C px 285 6.322941 11 N s 324 3.927778 14 H s 178 3.846270 7 H s 130 -2.968227 5 C s 198 -2.922984 8 C s 314 -2.759585 13 H s Vector 55 Occ=0.000000D+00 E= 9.476570D-02 MO Center= 1.3D-01, -2.5D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.976529 8 C s 43 9.201896 2 C s 130 -8.193178 5 C s 161 7.916278 6 C py 101 -6.793264 4 C s 104 -5.390358 4 C pz 200 3.716563 8 C py 159 -3.487318 6 C s 199 3.133567 8 C px 324 -2.832029 14 H s Vector 56 Occ=0.000000D+00 E= 9.943873D-02 MO Center= -4.9D-02, 2.7D-01, 2.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.571163 6 C s 101 6.421818 4 C s 43 4.280153 2 C s 130 -3.883279 5 C s 161 -3.685596 6 C py 102 3.126031 4 C px 131 3.140297 5 C px 200 2.771107 8 C py 72 -2.689181 3 O s 44 1.760096 2 C px Vector 57 Occ=0.000000D+00 E= 1.041269D-01 MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.584820 4 C s 159 -9.553819 6 C s 131 8.144597 5 C px 162 5.524555 6 C pz 102 4.588629 4 C px 43 -3.782875 2 C s 201 -3.652076 8 C pz 161 -3.600417 6 C py 46 3.138748 2 C pz 178 -2.549747 7 H s Vector 58 Occ=0.000000D+00 E= 1.096778D-01 MO Center= 5.8D-01, 2.3D-01, -8.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.175111 6 C s 130 15.480651 5 C s 198 -14.282860 8 C s 101 -11.451535 4 C s 160 7.926967 6 C px 285 -7.246789 11 N s 162 -5.493579 6 C pz 199 -5.065233 8 C px 102 -4.683361 4 C px 200 -4.228584 8 C py Vector 59 Occ=0.000000D+00 E= 1.184719D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.071565 8 C s 43 10.770209 2 C s 161 4.512363 6 C py 314 -4.222355 13 H s 101 -4.019079 4 C s 132 3.922269 5 C py 133 -3.674416 5 C pz 334 -3.667312 15 H s 344 -3.632059 16 H s 200 3.249793 8 C py Vector 60 Occ=0.000000D+00 E= 1.235461D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.088141 4 C s 159 -15.926074 6 C s 131 8.669536 5 C px 178 7.568783 7 H s 130 -7.003899 5 C s 43 -4.876650 2 C s 162 -3.524231 6 C pz 102 3.414572 4 C px 304 2.563062 12 H s 133 2.465524 5 C pz Vector 61 Occ=0.000000D+00 E= 1.304267D-01 MO Center= 5.6D-01, 3.7D-02, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.395989 8 C s 43 17.166814 2 C s 104 -8.568212 4 C pz 161 -8.135566 6 C py 159 7.598966 6 C s 131 7.078895 5 C px 101 -5.890722 4 C s 178 -5.724814 7 H s 130 5.299879 5 C s 133 5.006959 5 C pz Vector 62 Occ=0.000000D+00 E= 1.354798D-01 MO Center= -6.4D-01, 9.1D-01, 3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.938433 8 C s 130 -7.909316 5 C s 178 6.556373 7 H s 101 -5.569050 4 C s 132 5.557448 5 C py 159 -5.305852 6 C s 161 5.243619 6 C py 334 -4.770381 15 H s 43 4.430386 2 C s 102 4.201512 4 C px Vector 63 Occ=0.000000D+00 E= 1.398621D-01 MO Center= 6.3D-02, 6.8D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.544113 8 C s 159 24.974158 6 C s 130 19.092703 5 C s 101 -17.451797 4 C s 161 -10.898320 6 C py 162 -9.359617 6 C pz 131 -8.318359 5 C px 285 -7.183687 11 N s 133 6.826749 5 C pz 199 -6.819776 8 C px Vector 64 Occ=0.000000D+00 E= 1.438626D-01 MO Center= 4.1D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.450526 8 C s 101 21.270413 4 C s 159 -18.328826 6 C s 43 -16.432534 2 C s 130 -11.447028 5 C s 161 7.949041 6 C py 46 6.624800 2 C pz 200 6.592528 8 C py 104 5.466876 4 C pz 344 5.306053 16 H s Vector 65 Occ=0.000000D+00 E= 1.476624D-01 MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.434272 14 H s 103 8.130030 4 C py 101 -7.790008 4 C s 130 -5.685168 5 C s 314 -4.605412 13 H s 43 4.168766 2 C s 199 4.071827 8 C px 344 3.922907 16 H s 162 -3.407445 6 C pz 133 3.193187 5 C pz Vector 66 Occ=0.000000D+00 E= 1.511539D-01 MO Center= 1.0D+00, 9.0D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.222842 4 C s 178 -7.976227 7 H s 43 -7.748197 2 C s 162 7.660582 6 C pz 132 -6.591592 5 C py 103 6.268465 4 C py 160 6.119622 6 C px 285 -5.570855 11 N s 133 -5.102201 5 C pz 314 -4.880663 13 H s Vector 67 Occ=0.000000D+00 E= 1.617216D-01 MO Center= 2.8D-03, 2.2D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.186494 4 C s 198 8.444672 8 C s 344 7.744407 16 H s 324 -7.049603 14 H s 132 6.933597 5 C py 159 -6.028626 6 C s 133 5.359481 5 C pz 334 -5.087116 15 H s 160 5.029646 6 C px 43 -4.079239 2 C s Vector 68 Occ=0.000000D+00 E= 1.654041D-01 MO Center= -1.8D-01, 4.1D-01, -2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.782928 2 C s 198 -15.637521 8 C s 102 12.524563 4 C px 161 -9.310044 6 C py 159 -8.822881 6 C s 160 8.672907 6 C px 131 7.477289 5 C px 46 -7.023656 2 C pz 133 5.998639 5 C pz 130 -5.607951 5 C s Vector 69 Occ=0.000000D+00 E= 1.682096D-01 MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.595145 4 C s 159 -18.282744 6 C s 43 -15.924892 2 C s 131 7.505861 5 C px 161 -5.906999 6 C py 102 5.664765 4 C px 198 -5.547090 8 C s 104 4.895154 4 C pz 133 4.282052 5 C pz 46 3.749143 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741763D-01 MO Center= 2.0D-01, 8.4D-01, 9.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.608873 2 C s 130 -23.957920 5 C s 159 -20.915205 6 C s 198 15.023896 8 C s 131 8.992059 5 C px 102 8.418973 4 C px 334 6.883441 15 H s 132 -6.258257 5 C py 324 5.453191 14 H s 103 5.366658 4 C py Vector 71 Occ=0.000000D+00 E= 1.813718D-01 MO Center= 9.5D-01, 1.7D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.966203 4 C s 43 -19.101800 2 C s 159 -14.423449 6 C s 132 -9.591758 5 C py 104 8.063062 4 C pz 103 7.146165 4 C py 131 6.183629 5 C px 162 5.981864 6 C pz 334 4.936587 15 H s 161 4.465934 6 C py Vector 72 Occ=0.000000D+00 E= 1.984883D-01 MO Center= 1.8D+00, 6.4D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.082961 4 C s 159 -24.536350 6 C s 131 13.708718 5 C px 130 -11.171035 5 C s 102 9.461839 4 C px 198 6.389955 8 C s 178 6.098324 7 H s 133 3.858073 5 C pz 334 -3.737490 15 H s 132 -3.001844 5 C py Vector 73 Occ=0.000000D+00 E= 2.028379D-01 MO Center= 1.2D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.397903 4 C s 159 -33.011877 6 C s 198 20.049794 8 C s 130 -18.135301 5 C s 131 15.346524 5 C px 162 12.224866 6 C pz 43 -9.383714 2 C s 102 8.921165 4 C px 285 6.927886 11 N s 178 -6.604252 7 H s Vector 74 Occ=0.000000D+00 E= 2.130290D-01 MO Center= 1.0D+00, 2.3D-03, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.859089 4 C s 43 -28.154686 2 C s 198 -27.466608 8 C s 130 12.373980 5 C s 132 -10.361757 5 C py 161 -10.264231 6 C py 285 9.080411 11 N s 162 8.736141 6 C pz 104 8.513374 4 C pz 131 8.162274 5 C px Vector 75 Occ=0.000000D+00 E= 2.186705D-01 MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.553304 8 C s 101 14.068639 4 C s 285 -9.022659 11 N s 160 7.423859 6 C px 162 7.447530 6 C pz 43 -7.312486 2 C s 178 -7.264599 7 H s 155 6.283797 6 C s 200 5.043629 8 C py 159 -4.572617 6 C s Vector 76 Occ=0.000000D+00 E= 2.264773D-01 MO Center= 3.3D-01, 8.8D-02, 2.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.784700 2 C s 161 -6.431468 6 C py 159 -6.346871 6 C s 198 -6.016702 8 C s 101 5.885641 4 C s 131 4.285185 5 C px 162 -4.239473 6 C pz 102 4.124616 4 C px 14 -4.029324 1 O s 130 -3.981133 5 C s Vector 77 Occ=0.000000D+00 E= 2.336141D-01 MO Center= -2.9D-01, -6.6D-01, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 16.929750 8 C s 130 -10.787573 5 C s 159 -9.051441 6 C s 161 7.631222 6 C py 43 5.569497 2 C s 133 -4.692908 5 C pz 194 -3.708651 8 C s 160 3.456714 6 C px 200 3.254753 8 C py 126 2.596176 5 C s Vector 78 Occ=0.000000D+00 E= 2.420990D-01 MO Center= -1.6D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.733080 4 C s 43 13.758235 2 C s 198 10.154852 8 C s 104 -8.361333 4 C pz 130 -8.070534 5 C s 132 7.037340 5 C py 133 6.192640 5 C pz 334 -4.556488 15 H s 343 3.817940 16 H s 344 3.775808 16 H s Vector 79 Occ=0.000000D+00 E= 2.453530D-01 MO Center= -3.5D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.468956 2 C s 101 -11.614033 4 C s 159 5.375665 6 C s 39 5.194265 2 C s 285 5.130823 11 N s 198 -4.791412 8 C s 14 -4.641533 1 O s 194 -4.573823 8 C s 46 -3.127300 2 C pz 227 2.888988 9 O s Vector 80 Occ=0.000000D+00 E= 2.548742D-01 MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.485607 8 C s 43 -12.010251 2 C s 161 8.304894 6 C py 285 -5.476880 11 N s 101 4.717095 4 C s 103 4.707311 4 C py 133 -4.489357 5 C pz 131 -4.010465 5 C px 104 3.790826 4 C pz 160 3.676603 6 C px Vector 81 Occ=0.000000D+00 E= 2.622763D-01 MO Center= 9.4D-02, 1.0D+00, -2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.984615 2 C s 101 -14.476939 4 C s 130 -10.426097 5 C s 131 9.922380 5 C px 104 -9.349713 4 C pz 46 -7.686843 2 C pz 344 -6.562882 16 H s 102 6.330169 4 C px 14 -5.933183 1 O s 44 5.841567 2 C px Vector 82 Occ=0.000000D+00 E= 2.654205D-01 MO Center= 2.8D-01, 4.0D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.208240 6 C s 130 14.118890 5 C s 101 -12.688023 4 C s 198 -10.871327 8 C s 285 -9.288416 11 N s 103 7.626537 4 C py 126 -5.425080 5 C s 132 -5.390171 5 C py 178 -5.025673 7 H s 43 4.988296 2 C s Vector 83 Occ=0.000000D+00 E= 2.728490D-01 MO Center= 9.2D-01, -7.4D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.731553 6 C s 285 -10.016558 11 N s 101 -9.185935 4 C s 178 -6.129052 7 H s 131 -6.069034 5 C px 130 5.879255 5 C s 160 5.871403 6 C px 198 4.664945 8 C s 133 -4.148008 5 C pz 161 3.873988 6 C py Vector 84 Occ=0.000000D+00 E= 2.826690D-01 MO Center= 2.9D-01, -6.8D-01, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.684120 4 C s 159 -25.586741 6 C s 43 -19.322959 2 C s 198 16.420085 8 C s 130 -11.463618 5 C s 162 9.154197 6 C pz 104 8.842531 4 C pz 161 8.786113 6 C py 285 6.961979 11 N s 131 6.326275 5 C px Vector 85 Occ=0.000000D+00 E= 2.906200D-01 MO Center= 3.4D-01, -2.5D-01, -3.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.555099 8 C s 159 -23.494638 6 C s 130 -18.873423 5 C s 101 18.392708 4 C s 285 13.995415 11 N s 162 12.232665 6 C pz 160 -10.269892 6 C px 43 -8.324292 2 C s 161 7.958652 6 C py 178 -7.658093 7 H s Vector 86 Occ=0.000000D+00 E= 2.947064D-01 MO Center= -3.4D-01, 8.8D-02, 4.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.393139 4 C s 159 -34.619572 6 C s 198 22.670721 8 C s 130 -18.401902 5 C s 43 -12.376117 2 C s 285 6.917581 11 N s 131 6.840212 5 C px 200 6.321497 8 C py 102 5.632677 4 C px 104 4.614654 4 C pz Vector 87 Occ=0.000000D+00 E= 3.011874D-01 MO Center= -2.4D-01, -4.3D-01, -9.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.043976 4 C s 43 -13.187889 2 C s 160 -8.028918 6 C px 103 7.519806 4 C py 285 7.203862 11 N s 198 -6.222591 8 C s 324 6.053023 14 H s 132 -5.825231 5 C py 159 -5.679258 6 C s 162 5.329559 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077437D-01 MO Center= 4.0D-01, -1.0D+00, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.799144 11 N s 198 -4.851500 8 C s 200 -4.292668 8 C py 131 -4.237172 5 C px 353 -3.867867 17 H s 103 -3.211593 4 C py 363 -3.121188 18 H s 101 -3.077550 4 C s 159 2.960140 6 C s 43 2.707112 2 C s Vector 89 Occ=0.000000D+00 E= 3.112368D-01 MO Center= -2.5D-01, -6.9D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.060140 4 C s 159 -12.038305 6 C s 198 11.180975 8 C s 160 6.652754 6 C px 285 -6.333965 11 N s 43 -6.250061 2 C s 161 6.084951 6 C py 103 -5.802947 4 C py 130 -5.293908 5 C s 303 5.024250 12 H s Vector 90 Occ=0.000000D+00 E= 3.158829D-01 MO Center= -1.0D+00, -1.2D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.957656 4 C s 159 -8.981796 6 C s 43 -8.605833 2 C s 160 7.021817 6 C px 198 4.696356 8 C s 130 -4.489042 5 C s 14 3.797237 1 O s 324 -3.745804 14 H s 39 -3.627902 2 C s 304 3.583975 12 H s Vector 91 Occ=0.000000D+00 E= 3.229106D-01 MO Center= -2.7D-01, -3.2D-01, -7.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.060253 4 C s 162 8.411129 6 C pz 198 -7.613434 8 C s 159 -6.840369 6 C s 43 -6.439686 2 C s 161 -4.481494 6 C py 324 -4.495991 14 H s 178 -4.190298 7 H s 256 3.970926 10 O s 103 -3.885447 4 C py Vector 92 Occ=0.000000D+00 E= 3.285501D-01 MO Center= -3.3D-01, 2.4D-01, 3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.529776 4 C s 43 -24.289243 2 C s 159 -14.982965 6 C s 162 9.494123 6 C pz 160 -8.301767 6 C px 198 7.343444 8 C s 303 6.999086 12 H s 131 6.103166 5 C px 104 5.319763 4 C pz 14 -4.510981 1 O s Vector 93 Occ=0.000000D+00 E= 3.319185D-01 MO Center= -7.2D-02, 1.0D+00, 5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.976395 4 C s 43 -10.195097 2 C s 162 -6.659210 6 C pz 178 5.654855 7 H s 130 5.281234 5 C s 256 -5.061456 10 O s 159 -4.656455 6 C s 103 -4.603448 4 C py 39 -4.532898 2 C s 160 4.037251 6 C px Vector 94 Occ=0.000000D+00 E= 3.410679D-01 MO Center= -8.0D-01, -5.9D-01, 4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.596511 8 C s 43 -8.856924 2 C s 161 8.597197 6 C py 103 8.483444 4 C py 314 -6.751350 13 H s 102 -6.648312 4 C px 160 -4.292742 6 C px 201 4.242366 8 C pz 130 -4.151447 5 C s 131 -4.086072 5 C px Vector 95 Occ=0.000000D+00 E= 3.422539D-01 MO Center= -7.5D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.573140 4 C s 159 -18.240848 6 C s 198 16.787397 8 C s 130 -9.241657 5 C s 160 8.100278 6 C px 285 -7.135946 11 N s 161 4.887577 6 C py 102 4.627874 4 C px 256 -4.061276 10 O s 162 3.460811 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565421D-01 MO Center= -8.0D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.304066 11 N s 43 7.799259 2 C s 178 6.141789 7 H s 162 -5.769903 6 C pz 101 5.617853 4 C s 46 -5.447421 2 C pz 102 5.223504 4 C px 131 5.237396 5 C px 160 -4.983681 6 C px 159 -4.619049 6 C s Vector 97 Occ=0.000000D+00 E= 3.656071D-01 MO Center= -8.9D-01, 5.5D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.008825 2 C s 101 -12.941022 4 C s 285 12.968283 11 N s 130 -6.060372 5 C s 160 -5.345878 6 C px 104 -5.169745 4 C pz 103 4.288900 4 C py 303 3.696571 12 H s 353 -3.460725 17 H s 72 -3.236204 3 O s Vector 98 Occ=0.000000D+00 E= 3.774083D-01 MO Center= -6.4D-02, 8.3D-01, 5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.372634 5 C s 198 -26.282914 8 C s 159 23.534323 6 C s 43 -17.957613 2 C s 101 16.378456 4 C s 161 -9.356992 6 C py 285 -8.270427 11 N s 178 -6.690904 7 H s 177 -6.415271 7 H s 46 6.366131 2 C pz Vector 99 Occ=0.000000D+00 E= 3.839830D-01 MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.618583 2 C s 130 -13.826999 5 C s 159 -12.129218 6 C s 198 7.386984 8 C s 72 -7.088708 3 O s 102 5.568837 4 C px 46 -5.011436 2 C pz 131 4.969408 5 C px 285 -4.835333 11 N s 324 4.445827 14 H s Vector 100 Occ=0.000000D+00 E= 3.932874D-01 MO Center= 6.4D-01, -6.2D-01, -8.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.418976 4 C s 159 -25.933522 6 C s 256 14.698258 10 O s 198 -13.688967 8 C s 131 12.757129 5 C px 102 10.637356 4 C px 285 10.217084 11 N s 162 9.284839 6 C pz 132 -8.251959 5 C py 130 -7.834663 5 C s Vector 101 Occ=0.000000D+00 E= 4.031226D-01 MO Center= -5.2D-01, -6.7D-01, -5.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.084631 4 C s 159 -17.044739 6 C s 285 10.525440 11 N s 130 -10.217826 5 C s 162 8.763414 6 C pz 256 8.115391 10 O s 43 -7.251646 2 C s 132 -6.876642 5 C py 131 6.423873 5 C px 103 5.753084 4 C py Vector 102 Occ=0.000000D+00 E= 4.140666D-01 MO Center= -6.2D-03, -2.9D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.304019 4 C s 159 -21.538553 6 C s 198 -15.597332 8 C s 285 14.471156 11 N s 131 11.570161 5 C px 102 10.225624 4 C px 14 -9.198903 1 O s 43 9.200436 2 C s 161 -8.913312 6 C py 130 -7.046182 5 C s Vector 103 Occ=0.000000D+00 E= 4.215694D-01 MO Center= -4.5D-01, -1.7D-01, 3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.096818 2 C s 101 -22.794712 4 C s 14 -14.672366 1 O s 303 8.742477 12 H s 159 7.786379 6 C s 39 7.532104 2 C s 227 -5.088585 9 O s 285 -4.505208 11 N s 45 -4.381559 2 C py 46 -3.932244 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350248D-01 MO Center= -2.0D-01, 2.6D-01, 6.6D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.958448 4 C s 159 -11.491926 6 C s 14 -5.947708 1 O s 102 4.974732 4 C px 130 -4.808111 5 C s 126 -4.675536 5 C s 132 -4.588713 5 C py 285 4.541543 11 N s 131 4.500161 5 C px 256 -3.055356 10 O s Vector 105 Occ=0.000000D+00 E= 4.499015D-01 MO Center= 1.8D-01, -4.8D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.914700 4 C s 285 8.325583 11 N s 256 -5.871534 10 O s 198 5.072554 8 C s 162 5.032867 6 C pz 39 4.838588 2 C s 159 -4.724137 6 C s 160 -4.719698 6 C px 303 -4.468560 12 H s 43 -4.419794 2 C s Vector 106 Occ=0.000000D+00 E= 4.651437D-01 MO Center= -5.2D-01, 4.5D-02, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.846340 2 C s 14 -8.087717 1 O s 198 -8.033200 8 C s 285 -6.627952 11 N s 39 6.077543 2 C s 103 5.796965 4 C py 227 5.560579 9 O s 132 -5.323797 5 C py 101 -5.012397 4 C s 160 4.731390 6 C px Vector 107 Occ=0.000000D+00 E= 4.704017D-01 MO Center= -1.7D-01, 3.1D-01, -3.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 33.925228 8 C s 159 -23.016564 6 C s 130 -20.646149 5 C s 101 12.361815 4 C s 97 10.437849 4 C s 200 8.267789 8 C py 161 7.593833 6 C py 227 -6.657383 9 O s 194 5.641866 8 C s 43 5.411784 2 C s Vector 108 Occ=0.000000D+00 E= 4.762899D-01 MO Center= 9.5D-01, 1.7D-01, -5.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.013344 8 C s 256 -5.904560 10 O s 194 5.520892 8 C s 126 4.751734 5 C s 155 4.730219 6 C s 200 3.808475 8 C py 161 3.670797 6 C py 227 -3.604787 9 O s 353 3.414963 17 H s 285 -3.379510 11 N s Vector 109 Occ=0.000000D+00 E= 4.957245D-01 MO Center= -8.2D-01, 9.1D-01, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.610647 3 O s 39 -5.590666 2 C s 43 -5.468874 2 C s 155 4.461667 6 C s 133 -4.389210 5 C pz 103 4.346321 4 C py 101 -4.253342 4 C s 41 -3.436895 2 C py 194 -3.440748 8 C s 344 -3.301889 16 H s Vector 110 Occ=0.000000D+00 E= 5.044084D-01 MO Center= -1.6D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.923764 2 C s 155 9.113698 6 C s 194 -7.056948 8 C s 133 -5.801019 5 C pz 39 5.522184 2 C s 14 -5.097925 1 O s 344 -4.332205 16 H s 72 -4.004885 3 O s 131 3.710224 5 C px 159 -3.519050 6 C s center of mass -------------- x = -0.04439518 y = -0.02301996 z = 0.03818799 moments of inertia (a.u.) ------------------ 1480.113849272365 515.109891042349 420.454866995107 515.109891042349 1521.882854723755 -315.668130174395 420.454866995107 -315.668130174395 2187.200389830698 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.099947 -0.216661 -0.216661 2.533268 1 0 1 0 0.112388 -0.564439 -0.564439 1.241266 1 0 0 1 -1.015720 -0.145239 -0.145239 -0.725242 2 2 0 0 -40.069470 -326.498370 -326.498370 612.927270 2 1 1 0 3.654119 132.322661 132.322661 -260.991203 2 1 0 1 5.543816 108.846945 108.846945 -212.150074 2 0 2 0 -54.017293 -306.247521 -306.247521 558.477750 2 0 1 1 -6.554085 -78.447257 -78.447257 150.340429 2 0 0 2 -46.785886 -134.736030 -134.736030 222.686173 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.249158 0.255211 2.756973 -0.000055 0.000047 -0.000046 2 C -2.870069 2.361146 1.412208 -0.000016 -0.000110 -0.000021 3 O -3.102081 4.410484 2.345637 0.000050 0.000050 0.000033 4 C -2.039142 1.997683 -1.313743 -0.000024 0.000047 0.000032 5 C 0.849338 1.901505 -1.500529 -0.000082 -0.000028 0.000030 6 C 2.134305 -0.192170 0.048923 0.000107 0.000115 0.000034 7 H 1.655860 0.050869 2.040787 -0.000038 -0.000055 0.000004 8 C 1.080745 -2.764554 -0.750594 -0.000003 -0.000090 -0.000073 9 O -0.996901 -3.484597 -0.145591 0.000015 0.000055 -0.000047 10 O 2.579764 -4.117377 -2.216711 -0.000004 -0.000034 0.000116 11 N 4.860470 -0.145534 -0.412583 -0.000040 0.000028 0.000002 12 H -2.801720 -1.240548 1.775280 0.000040 -0.000003 0.000018 13 H -2.705617 3.630283 -2.366239 -0.000003 -0.000018 -0.000024 14 H -2.880203 0.302162 -2.117668 0.000035 -0.000023 0.000024 15 H 1.609980 3.701154 -0.839311 0.000055 -0.000019 -0.000016 16 H 1.397779 1.681933 -3.478188 -0.000034 0.000011 -0.000005 17 H 4.155004 -3.158768 -2.355333 -0.000003 0.000030 -0.000039 18 H 5.850205 -0.633153 1.149339 0.000005 -0.000001 -0.000003 19 H 5.444646 1.594648 -0.945878 -0.000005 -0.000002 -0.000020 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.35 | ---------------------------------------- | WALL | 0.01 | 11.42 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 21 -551.61763160 -5.3D-07 0.00005 0.00002 0.00085 0.00323 1160.3 ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33737 -0.00005 2 Stretch 1 12 0.97593 0.00000 3 Stretch 2 3 1.19796 0.00005 4 Stretch 2 4 1.52025 -0.00003 5 Stretch 4 5 1.53256 -0.00003 6 Stretch 4 13 1.08672 0.00000 7 Stretch 4 14 1.08816 -0.00001 8 Stretch 5 6 1.53693 -0.00003 9 Stretch 5 15 1.09151 -0.00000 10 Stretch 5 16 1.09223 -0.00001 11 Stretch 6 7 1.09163 0.00001 12 Stretch 6 8 1.53063 0.00005 13 Stretch 6 11 1.46336 -0.00004 14 Stretch 8 9 1.20684 -0.00004 15 Stretch 8 10 1.32047 -0.00005 16 Stretch 10 17 0.97855 0.00001 17 Stretch 11 18 1.01195 0.00000 18 Stretch 11 19 1.01153 -0.00000 19 Bend 1 2 3 121.30305 -0.00000 20 Bend 1 2 4 116.28605 0.00001 21 Bend 2 1 12 110.86704 0.00000 22 Bend 2 4 5 110.72419 0.00000 23 Bend 2 4 13 106.96906 0.00001 24 Bend 2 4 14 110.91468 0.00000 25 Bend 3 2 4 122.37171 -0.00001 26 Bend 4 5 6 115.51773 0.00001 27 Bend 4 5 15 108.55094 0.00001 28 Bend 4 5 16 109.28981 -0.00001 29 Bend 5 4 13 108.48338 -0.00001 30 Bend 5 4 14 110.81409 -0.00001 31 Bend 5 6 7 109.12201 -0.00000 32 Bend 5 6 8 109.41956 -0.00000 33 Bend 5 6 11 109.57042 -0.00000 34 Bend 6 5 15 107.14447 -0.00002 35 Bend 6 5 16 108.47694 0.00001 36 Bend 6 8 9 122.63524 -0.00002 37 Bend 6 8 10 115.19758 0.00002 38 Bend 6 11 18 111.69189 0.00000 39 Bend 6 11 19 111.29634 0.00000 40 Bend 7 6 8 106.69012 -0.00001 41 Bend 7 6 11 112.81768 0.00001 42 Bend 8 6 11 109.14437 0.00000 43 Bend 8 10 17 105.94617 0.00000 44 Bend 9 8 10 122.13853 0.00000 45 Bend 13 4 14 108.80773 0.00000 46 Bend 15 5 16 107.57684 -0.00000 47 Bend 18 11 19 107.56780 0.00000 48 Torsion 1 2 4 5 -89.96840 -0.00001 49 Torsion 1 2 4 13 152.00758 -0.00000 50 Torsion 1 2 4 14 33.48827 -0.00001 51 Torsion 2 4 5 6 58.62205 -0.00000 52 Torsion 2 4 5 15 -61.69210 0.00000 53 Torsion 2 4 5 16 -178.75283 0.00000 54 Torsion 3 2 1 12 -173.64187 0.00002 55 Torsion 3 2 4 5 87.78054 -0.00001 56 Torsion 3 2 4 13 -30.24349 -0.00001 57 Torsion 3 2 4 14 -148.76279 -0.00002 58 Torsion 4 2 1 12 4.13300 0.00002 59 Torsion 4 5 6 7 -59.04123 0.00001 60 Torsion 4 5 6 8 57.35222 0.00000 61 Torsion 4 5 6 11 176.98115 0.00000 62 Torsion 5 6 8 9 -74.42577 0.00001 63 Torsion 5 6 8 10 103.66408 0.00002 64 Torsion 5 6 11 18 145.87093 0.00000 65 Torsion 5 6 11 19 25.62549 -0.00000 66 Torsion 6 5 4 13 175.71859 0.00000 67 Torsion 6 5 4 14 -64.89258 -0.00000 68 Torsion 6 8 10 17 4.32342 -0.00002 69 Torsion 7 6 5 15 62.03579 0.00002 70 Torsion 7 6 5 16 177.90287 0.00002 71 Torsion 7 6 8 9 43.49942 0.00001 72 Torsion 7 6 8 10 -138.41073 0.00001 73 Torsion 7 6 11 18 24.08475 -0.00000 74 Torsion 7 6 11 19 -96.16069 -0.00001 75 Torsion 8 6 5 15 178.42924 0.00001 76 Torsion 8 6 5 16 -65.70368 0.00001 77 Torsion 8 6 11 18 -94.33145 0.00000 78 Torsion 8 6 11 19 145.42311 -0.00000 79 Torsion 9 8 6 11 165.68352 0.00002 80 Torsion 9 8 10 17 -177.57626 -0.00002 81 Torsion 10 8 6 11 -16.22664 0.00002 82 Torsion 11 6 5 15 -61.94183 0.00001 83 Torsion 11 6 5 16 53.92525 0.00000 84 Torsion 13 4 5 15 55.40443 0.00001 85 Torsion 13 4 5 16 -61.65630 0.00001 86 Torsion 14 4 5 15 174.79326 0.00000 87 Torsion 14 4 5 16 57.73254 0.00001 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20596E-06 Largest S eigenvalue : 6.20596E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.21D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 1146.8 Time prior to 1st pass: 1146.8 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176131862 -1.12D+03 3.81D-05 1.04D-04 1152.7 d= 0,ls=0.0,diis 2 -551.6176312892 -1.81D-05 6.27D-06 3.82D-06 1158.6 d= 0,ls=0.0,diis 3 -551.6176322337 -9.44D-07 2.97D-06 7.63D-07 1164.6 Total DFT energy = -551.617632233747 One electron energy = -1889.444576239418 Coulomb energy = 836.332426267063 Exchange-Corr. energy = -71.666063768098 Nuclear repulsion energy = 573.160581506705 Numeric. integr. density = 78.000035858873 Total iterative time = 17.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056992D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264172D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397192 10 O s 219 0.251074 9 O s 252 0.245138 10 O s 190 0.228715 8 C s Vector 12 Occ=2.000000D+00 E=-1.226597D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390070 1 O s 64 0.263694 3 O s 10 0.234508 1 O s 35 0.233395 2 C s 68 0.155026 3 O s Vector 13 Occ=2.000000D+00 E=-1.175131D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403762 9 O s 248 -0.307878 10 O s 223 0.298047 9 O s 252 -0.200965 10 O s Vector 14 Occ=2.000000D+00 E=-1.138889D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394790 3 O s 6 -0.330539 1 O s 68 0.270980 3 O s 10 -0.214620 1 O s Vector 15 Occ=2.000000D+00 E=-1.053178D+00 MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419109 11 N s 281 0.227522 11 N s 151 0.223566 6 C s Vector 16 Occ=2.000000D+00 E=-9.240821D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304948 5 C s 93 0.265798 4 C s 277 -0.173928 11 N s Vector 17 Occ=2.000000D+00 E=-8.335763D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288374 6 C s 93 0.263463 4 C s 190 -0.162186 8 C s 277 0.162179 11 N s Vector 18 Occ=2.000000D+00 E=-7.588325D-01 MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298224 5 C s 190 -0.204149 8 C s 93 -0.167388 4 C s 35 -0.163429 2 C s Vector 19 Occ=2.000000D+00 E=-7.218148D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.258868 10 O px 190 -0.191185 8 C s 245 0.174185 10 O px 253 0.164598 10 O px 155 0.155356 6 C s Vector 20 Occ=2.000000D+00 E=-6.956638D-01 MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284993 1 O py 35 0.250465 2 C s 4 0.191725 1 O py 12 0.175682 1 O py Vector 21 Occ=2.000000D+00 E=-6.435461D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155492 8 C s Vector 22 Occ=2.000000D+00 E=-6.232109D-01 MO Center= 1.4D+00, 4.4D-02, -4.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.167462 11 N pz 362 0.162939 18 H s Vector 23 Occ=2.000000D+00 E=-6.029078D-01 MO Center= 9.0D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181337 11 N px 152 0.167685 6 C px Vector 24 Occ=2.000000D+00 E=-5.916079D-01 MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177867 2 C s Vector 25 Occ=2.000000D+00 E=-5.773115D-01 MO Center= 1.5D-01, -5.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201861 9 O px 101 0.154494 4 C s 224 0.150662 9 O px Vector 26 Occ=2.000000D+00 E=-5.535443D-01 MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176898 10 O pz 191 0.173541 8 C px Vector 27 Occ=2.000000D+00 E=-5.423713D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.247470 4 C s 9 -0.185541 1 O pz 66 0.158641 3 O py 159 -0.154997 6 C s 43 -0.151550 2 C s Vector 28 Occ=2.000000D+00 E=-5.319374D-01 MO Center= -5.6D-01, 7.3D-01, 4.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.226202 4 C s 159 -0.176297 6 C s 36 -0.162391 2 C px Vector 29 Occ=2.000000D+00 E=-5.220982D-01 MO Center= -2.9D-01, 5.5D-01, 5.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171681 10 O py Vector 30 Occ=2.000000D+00 E=-4.939897D-01 MO Center= -3.7D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.174897 5 C s 159 0.159812 6 C s Vector 31 Occ=2.000000D+00 E=-4.792826D-01 MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.250232 6 C s 130 0.238231 5 C s 198 -0.216821 8 C s 250 0.177330 10 O py Vector 32 Occ=2.000000D+00 E=-4.633509D-01 MO Center= 2.7D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.172356 8 C s Vector 33 Occ=2.000000D+00 E=-4.484671D-01 MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221285 5 C px 94 0.210373 4 C px 127 -0.182664 5 C px Vector 34 Occ=2.000000D+00 E=-4.302938D-01 MO Center= -7.6D-01, 6.8D-01, 5.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203973 1 O pz 13 0.164517 1 O pz Vector 35 Occ=2.000000D+00 E=-4.178473D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.358803 4 C s 159 -0.336647 6 C s 222 -0.248887 9 O pz 251 0.228528 10 O pz 226 -0.224240 9 O pz 255 0.214640 10 O pz 130 -0.206571 5 C s 218 -0.166572 9 O pz 155 -0.154595 6 C s 247 0.152672 10 O pz Vector 36 Occ=2.000000D+00 E=-3.998042D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.204030 11 N pz 284 0.198073 11 N pz 221 0.195777 9 O py 225 0.188914 9 O py 283 0.156686 11 N py 281 -0.153508 11 N s Vector 37 Occ=2.000000D+00 E=-3.882679D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286582 3 O px 7 0.261057 1 O px 11 0.255944 1 O px 69 -0.251212 3 O px 61 -0.191558 3 O px 3 0.175588 1 O px Vector 38 Occ=2.000000D+00 E=-3.625315D-01 MO Center= 8.9D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.221554 9 O py 225 0.219122 9 O py 281 0.185476 11 N s 155 0.169287 6 C s 280 -0.165016 11 N pz 284 -0.162858 11 N pz 279 -0.159702 11 N py 283 -0.160445 11 N py 217 0.151338 9 O py Vector 39 Occ=2.000000D+00 E=-3.476115D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.445611 4 C s 67 -0.343400 3 O pz 71 -0.316538 3 O pz 159 -0.282075 6 C s 63 -0.233423 3 O pz 43 -0.197967 2 C s Vector 40 Occ=0.000000D+00 E=-2.273043D-02 MO Center= 3.3D+00, 4.3D-01, 4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.850561 2 C s 159 1.743666 6 C s 160 1.380836 6 C px 364 -1.187394 18 H s 130 1.129684 5 C s 374 -1.047402 19 H s 198 0.865895 8 C s 344 -0.774483 16 H s 334 -0.704033 15 H s 101 -0.670828 4 C s Vector 41 Occ=0.000000D+00 E=-3.278323D-03 MO Center= 8.8D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.439276 4 C s 344 -2.288132 16 H s 198 2.223051 8 C s 314 -1.670773 13 H s 159 -1.388444 6 C s 364 1.222836 18 H s 178 1.124922 7 H s 133 -0.854952 5 C pz 161 0.847134 6 C py 103 0.601643 4 C py Vector 42 Occ=0.000000D+00 E= 5.700172D-03 MO Center= 1.5D+00, 7.5D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.468856 8 C s 334 2.344493 15 H s 161 1.784692 6 C py 130 -1.744480 5 C s 354 -1.438669 17 H s 131 -1.409949 5 C px 133 -1.407891 5 C pz 159 -1.382502 6 C s 43 -1.367645 2 C s 344 -1.312255 16 H s Vector 43 Occ=0.000000D+00 E= 8.058318D-03 MO Center= 6.8D-01, 1.6D-01, -2.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.038579 8 C s 178 2.939550 7 H s 374 -1.912988 19 H s 43 -1.871669 2 C s 162 -1.642072 6 C pz 130 1.269762 5 C s 200 -1.214244 8 C py 324 1.104014 14 H s 314 0.972970 13 H s 159 0.955226 6 C s Vector 44 Occ=0.000000D+00 E= 1.930909D-02 MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.138805 4 C s 354 2.087593 17 H s 314 -1.861322 13 H s 159 -1.213472 6 C s 198 -1.205401 8 C s 199 -0.996820 8 C px 103 0.801117 4 C py 324 -0.779016 14 H s 43 0.765757 2 C s 131 0.748046 5 C px Vector 45 Occ=0.000000D+00 E= 3.239974D-02 MO Center= -4.5D-01, 8.2D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.125358 6 C s 101 -6.652081 4 C s 198 -5.637731 8 C s 130 5.597647 5 C s 324 3.879320 14 H s 314 -3.094979 13 H s 103 3.006344 4 C py 344 -2.903030 16 H s 374 2.315992 19 H s 131 -2.201969 5 C px Vector 46 Occ=0.000000D+00 E= 3.324752D-02 MO Center= 1.1D+00, 2.3D-01, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.647406 4 C s 159 -5.094968 6 C s 178 4.082100 7 H s 160 3.554629 6 C px 344 3.069243 16 H s 314 -2.550170 13 H s 133 2.125265 5 C pz 364 -2.123177 18 H s 43 -1.898353 2 C s 130 -1.885155 5 C s Vector 47 Occ=0.000000D+00 E= 3.628264D-02 MO Center= 8.4D-01, 4.9D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.721473 4 C s 198 -5.430173 8 C s 43 -3.827564 2 C s 314 3.432690 13 H s 334 3.302841 15 H s 324 -2.706250 14 H s 344 -2.664338 16 H s 130 2.575504 5 C s 103 -2.510549 4 C py 354 2.361067 17 H s Vector 48 Occ=0.000000D+00 E= 4.708859D-02 MO Center= -9.8D-02, -6.8D-02, 2.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.567897 2 C s 198 6.239323 8 C s 130 -5.462789 5 C s 101 -5.007054 4 C s 334 4.665593 15 H s 324 4.518319 14 H s 103 3.164140 4 C py 304 -3.094310 12 H s 344 -3.076058 16 H s 161 2.886620 6 C py Vector 49 Occ=0.000000D+00 E= 4.952890D-02 MO Center= -6.6D-01, 5.4D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.981148 4 C s 178 -4.219215 7 H s 131 3.249627 5 C px 162 3.149837 6 C pz 344 -3.156245 16 H s 132 -3.018149 5 C py 334 2.809623 15 H s 102 1.951863 4 C px 133 -1.658103 5 C pz 200 -1.599607 8 C py Vector 50 Occ=0.000000D+00 E= 5.492505D-02 MO Center= -2.6D-01, 5.5D-01, 2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.464031 2 C s 198 -3.622244 8 C s 285 3.383784 11 N s 334 3.182804 15 H s 160 -2.900923 6 C px 178 -2.681636 7 H s 200 -2.383867 8 C py 131 2.340892 5 C px 324 2.271442 14 H s 132 -2.233390 5 C py Vector 51 Occ=0.000000D+00 E= 6.713896D-02 MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.475133 8 C s 43 -5.635976 2 C s 178 -4.476734 7 H s 159 -3.813188 6 C s 101 3.641973 4 C s 314 -3.547046 13 H s 161 3.471324 6 C py 130 -3.438313 5 C s 334 3.196325 15 H s 364 3.139359 18 H s Vector 52 Occ=0.000000D+00 E= 7.889992D-02 MO Center= 6.7D-01, -1.9D-01, -2.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.525560 11 N s 101 -5.338301 4 C s 131 -3.964432 5 C px 160 -3.479855 6 C px 178 3.033034 7 H s 198 -2.851751 8 C s 324 -2.814873 14 H s 374 2.085853 19 H s 200 -2.004567 8 C py 130 -1.944234 5 C s Vector 53 Occ=0.000000D+00 E= 8.281317D-02 MO Center= -1.1D+00, 3.0D-01, 4.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.095652 4 C s 43 -11.132912 2 C s 130 4.086791 5 C s 46 3.560073 2 C pz 104 3.324721 4 C pz 162 3.244500 6 C pz 160 -3.193719 6 C px 200 -3.203509 8 C py 45 3.138477 2 C py 285 2.705937 11 N s Vector 54 Occ=0.000000D+00 E= 9.086688D-02 MO Center= 7.2D-02, -1.5D-01, -5.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.543970 4 C s 159 -8.360167 6 C s 43 -7.636538 2 C s 160 -7.476179 6 C px 285 6.314270 11 N s 324 3.918315 14 H s 178 3.853599 7 H s 130 -3.033872 5 C s 198 -2.861816 8 C s 314 -2.754508 13 H s Vector 55 Occ=0.000000D+00 E= 9.476472D-02 MO Center= 1.3D-01, -2.4D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.983253 8 C s 43 9.212285 2 C s 130 -8.176159 5 C s 161 7.923113 6 C py 101 -6.849210 4 C s 104 -5.391212 4 C pz 200 3.713947 8 C py 159 -3.452503 6 C s 199 3.133373 8 C px 324 -2.840043 14 H s Vector 56 Occ=0.000000D+00 E= 9.944093D-02 MO Center= -4.9D-02, 2.6D-01, 2.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.622892 6 C s 101 6.433124 4 C s 43 4.284832 2 C s 130 -3.947159 5 C s 161 -3.661924 6 C py 131 3.151347 5 C px 102 3.131635 4 C px 200 2.789700 8 C py 72 -2.678556 3 O s 44 1.757558 2 C px Vector 57 Occ=0.000000D+00 E= 1.041022D-01 MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.652641 4 C s 159 -9.578491 6 C s 131 8.147097 5 C px 162 5.528495 6 C pz 102 4.583659 4 C px 43 -3.861801 2 C s 201 -3.659881 8 C pz 161 -3.588016 6 C py 46 3.151347 2 C pz 178 -2.538701 7 H s Vector 58 Occ=0.000000D+00 E= 1.096969D-01 MO Center= 5.8D-01, 2.3D-01, -8.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.095753 6 C s 130 15.469492 5 C s 198 -14.250075 8 C s 101 -11.388304 4 C s 160 7.914415 6 C px 285 -7.231193 11 N s 162 -5.504752 6 C pz 199 -5.064122 8 C px 102 -4.671744 4 C px 200 -4.215044 8 C py Vector 59 Occ=0.000000D+00 E= 1.184553D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.106149 8 C s 43 10.787065 2 C s 161 4.518632 6 C py 314 -4.215424 13 H s 101 -4.038548 4 C s 132 3.916566 5 C py 133 -3.686632 5 C pz 334 -3.658068 15 H s 344 -3.629773 16 H s 200 3.251910 8 C py Vector 60 Occ=0.000000D+00 E= 1.235493D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.029298 4 C s 159 -15.894670 6 C s 131 8.641385 5 C px 178 7.580202 7 H s 130 -7.041419 5 C s 43 -4.847450 2 C s 162 -3.541686 6 C pz 102 3.407011 4 C px 304 2.562490 12 H s 133 2.431595 5 C pz Vector 61 Occ=0.000000D+00 E= 1.304112D-01 MO Center= 5.6D-01, 4.1D-02, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.466733 8 C s 43 17.129747 2 C s 104 -8.552551 4 C pz 161 -8.173621 6 C py 159 7.576194 6 C s 131 7.133311 5 C px 101 -5.804799 4 C s 178 -5.758206 7 H s 130 5.353378 5 C s 133 4.999542 5 C pz Vector 62 Occ=0.000000D+00 E= 1.354518D-01 MO Center= -6.5D-01, 9.1D-01, 3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.797431 8 C s 130 -7.814264 5 C s 178 6.489305 7 H s 101 -5.632498 4 C s 132 5.545207 5 C py 159 -5.183958 6 C s 161 5.175205 6 C py 334 -4.772830 15 H s 43 4.580486 2 C s 102 4.185524 4 C px Vector 63 Occ=0.000000D+00 E= 1.398491D-01 MO Center= 5.9D-02, 6.8D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.640693 8 C s 159 24.970414 6 C s 130 19.167542 5 C s 101 -17.401744 4 C s 161 -10.955622 6 C py 162 -9.329377 6 C pz 131 -8.288032 5 C px 285 -7.157185 11 N s 133 6.830039 5 C pz 199 -6.823836 8 C px Vector 64 Occ=0.000000D+00 E= 1.438475D-01 MO Center= 4.6D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.358316 8 C s 101 21.319457 4 C s 159 -18.236422 6 C s 43 -16.444582 2 C s 130 -11.396465 5 C s 161 7.906554 6 C py 46 6.632069 2 C pz 200 6.575354 8 C py 104 5.444246 4 C pz 344 5.294929 16 H s Vector 65 Occ=0.000000D+00 E= 1.476920D-01 MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.438437 14 H s 103 8.144925 4 C py 101 -7.699550 4 C s 130 -5.719930 5 C s 314 -4.590584 13 H s 43 4.053834 2 C s 199 4.043069 8 C px 344 3.945974 16 H s 162 -3.428996 6 C pz 133 3.221492 5 C pz Vector 66 Occ=0.000000D+00 E= 1.510897D-01 MO Center= 1.0D+00, 9.0D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.143923 4 C s 178 -8.002783 7 H s 162 7.673775 6 C pz 43 -7.620769 2 C s 132 -6.614133 5 C py 103 6.277682 4 C py 160 6.092795 6 C px 285 -5.544060 11 N s 133 -5.129230 5 C pz 314 -4.890506 13 H s Vector 67 Occ=0.000000D+00 E= 1.617531D-01 MO Center= -1.3D-03, 2.3D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.220780 4 C s 198 8.547046 8 C s 344 7.753409 16 H s 324 -7.005258 14 H s 132 6.938217 5 C py 159 -5.983182 6 C s 133 5.332703 5 C pz 334 -5.082023 15 H s 160 4.963267 6 C px 43 -4.315943 2 C s Vector 68 Occ=0.000000D+00 E= 1.654027D-01 MO Center= -1.7D-01, 4.0D-01, -2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.714321 2 C s 198 -15.552204 8 C s 102 12.522977 4 C px 161 -9.327743 6 C py 159 -8.932145 6 C s 160 8.718733 6 C px 131 7.486533 5 C px 46 -7.014556 2 C pz 133 6.045038 5 C pz 130 -5.644085 5 C s Vector 69 Occ=0.000000D+00 E= 1.682005D-01 MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.574036 4 C s 159 -18.176770 6 C s 43 -16.023028 2 C s 131 7.466887 5 C px 161 -5.885192 6 C py 102 5.618148 4 C px 198 -5.557311 8 C s 104 4.932068 4 C pz 133 4.256818 5 C pz 46 3.774354 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741689D-01 MO Center= 2.1D-01, 8.4D-01, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.594035 2 C s 130 -24.019769 5 C s 159 -21.021659 6 C s 198 15.101243 8 C s 131 9.046505 5 C px 102 8.440542 4 C px 334 6.871729 15 H s 132 -6.256903 5 C py 324 5.437844 14 H s 103 5.370278 4 C py Vector 71 Occ=0.000000D+00 E= 1.814461D-01 MO Center= 9.5D-01, 1.6D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.013327 4 C s 43 -19.085937 2 C s 159 -14.423776 6 C s 132 -9.572590 5 C py 104 8.041990 4 C pz 103 7.134488 4 C py 131 6.227909 5 C px 162 5.978062 6 C pz 334 4.905997 15 H s 161 4.477117 6 C py Vector 72 Occ=0.000000D+00 E= 1.984515D-01 MO Center= 1.9D+00, 6.3D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.540689 4 C s 159 -24.154601 6 C s 131 13.519636 5 C px 130 -11.052313 5 C s 102 9.364199 4 C px 198 6.234731 8 C s 178 6.184232 7 H s 133 3.862474 5 C pz 334 -3.767137 15 H s 132 -2.903892 5 C py Vector 73 Occ=0.000000D+00 E= 2.028468D-01 MO Center= 1.1D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.856574 4 C s 159 -33.202674 6 C s 198 19.944611 8 C s 130 -18.203045 5 C s 131 15.509095 5 C px 162 12.264666 6 C pz 43 -9.554489 2 C s 102 9.024939 4 C px 285 6.983298 11 N s 178 -6.585497 7 H s Vector 74 Occ=0.000000D+00 E= 2.130275D-01 MO Center= 1.0D+00, 8.6D-03, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.864950 4 C s 43 -28.168229 2 C s 198 -27.457319 8 C s 130 12.353190 5 C s 132 -10.339005 5 C py 161 -10.235782 6 C py 285 9.012018 11 N s 162 8.693714 6 C pz 104 8.524674 4 C pz 131 8.171810 5 C px Vector 75 Occ=0.000000D+00 E= 2.187110D-01 MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.632604 8 C s 101 13.833659 4 C s 285 -9.075756 11 N s 160 7.444656 6 C px 162 7.362686 6 C pz 43 -7.181138 2 C s 178 -7.214552 7 H s 155 6.286924 6 C s 200 5.069924 8 C py 159 -4.475561 6 C s Vector 76 Occ=0.000000D+00 E= 2.264268D-01 MO Center= 3.3D-01, 8.9D-02, 1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.549809 2 C s 159 -6.549279 6 C s 161 -6.410935 6 C py 101 6.285875 4 C s 198 -6.034424 8 C s 131 4.402456 5 C px 102 4.181658 4 C px 162 -4.164639 6 C pz 14 -4.025307 1 O s 130 -4.008000 5 C s Vector 77 Occ=0.000000D+00 E= 2.337342D-01 MO Center= -2.8D-01, -6.6D-01, 3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.085781 8 C s 130 -10.800511 5 C s 159 -9.020558 6 C s 161 7.700362 6 C py 43 5.525124 2 C s 133 -4.697167 5 C pz 194 -3.718151 8 C s 160 3.468701 6 C px 200 3.285444 8 C py 126 2.614410 5 C s Vector 78 Occ=0.000000D+00 E= 2.420714D-01 MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.656319 4 C s 43 13.696410 2 C s 198 10.075241 8 C s 104 -8.334039 4 C pz 130 -8.044390 5 C s 132 7.026616 5 C py 133 6.225683 5 C pz 334 -4.547765 15 H s 343 3.826449 16 H s 344 3.805293 16 H s Vector 79 Occ=0.000000D+00 E= 2.453514D-01 MO Center= -3.4D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.480996 2 C s 101 -11.654284 4 C s 159 5.400161 6 C s 39 5.196074 2 C s 285 5.143308 11 N s 198 -4.869425 8 C s 14 -4.639563 1 O s 194 -4.573804 8 C s 46 -3.133198 2 C pz 227 2.885626 9 O s Vector 80 Occ=0.000000D+00 E= 2.547667D-01 MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.491159 8 C s 43 -11.888060 2 C s 161 8.299282 6 C py 285 -5.432276 11 N s 101 4.697852 4 C s 103 4.713244 4 C py 133 -4.468011 5 C pz 131 -3.958411 5 C px 104 3.736944 4 C pz 160 3.659345 6 C px Vector 81 Occ=0.000000D+00 E= 2.621646D-01 MO Center= 9.4D-02, 1.0D+00, -1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.991377 2 C s 101 -14.519405 4 C s 130 -10.399440 5 C s 131 9.954535 5 C px 104 -9.356637 4 C pz 46 -7.691417 2 C pz 344 -6.564991 16 H s 102 6.341090 4 C px 14 -5.946568 1 O s 44 5.847002 2 C px Vector 82 Occ=0.000000D+00 E= 2.654102D-01 MO Center= 2.8D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.337504 6 C s 130 14.230536 5 C s 101 -12.826397 4 C s 198 -10.888917 8 C s 285 -9.373770 11 N s 103 7.616157 4 C py 126 -5.433460 5 C s 132 -5.393314 5 C py 178 -5.052937 7 H s 43 4.950886 2 C s Vector 83 Occ=0.000000D+00 E= 2.728700D-01 MO Center= 9.1D-01, -7.3D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.649603 6 C s 285 -9.949746 11 N s 101 -9.021854 4 C s 178 -6.121249 7 H s 131 -6.086565 5 C px 130 5.890185 5 C s 160 5.835159 6 C px 198 4.663215 8 C s 133 -4.179452 5 C pz 161 3.923367 6 C py Vector 84 Occ=0.000000D+00 E= 2.826454D-01 MO Center= 3.0D-01, -6.8D-01, 1.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.485079 4 C s 159 -25.414045 6 C s 43 -19.246733 2 C s 198 16.378970 8 C s 130 -11.470265 5 C s 162 9.159536 6 C pz 104 8.827851 4 C pz 161 8.800480 6 C py 285 6.992062 11 N s 131 6.267987 5 C px Vector 85 Occ=0.000000D+00 E= 2.905782D-01 MO Center= 3.3D-01, -2.5D-01, -3.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.442410 8 C s 159 -23.321507 6 C s 130 -18.797630 5 C s 101 18.291470 4 C s 285 13.945194 11 N s 162 12.215008 6 C pz 160 -10.272219 6 C px 43 -8.346387 2 C s 161 7.929315 6 C py 178 -7.657602 7 H s Vector 86 Occ=0.000000D+00 E= 2.946578D-01 MO Center= -3.5D-01, 9.1D-02, 3.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.448417 4 C s 159 -34.653374 6 C s 198 22.753032 8 C s 130 -18.535703 5 C s 43 -12.377174 2 C s 285 6.984345 11 N s 131 6.850581 5 C px 200 6.337374 8 C py 102 5.627850 4 C px 104 4.635017 4 C pz Vector 87 Occ=0.000000D+00 E= 3.011868D-01 MO Center= -2.4D-01, -4.3D-01, -8.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.834745 4 C s 43 -13.193814 2 C s 160 -8.134749 6 C px 103 7.534341 4 C py 285 7.200626 11 N s 198 -6.447594 8 C s 324 6.073042 14 H s 132 -5.814491 5 C py 159 -5.409315 6 C s 162 5.336415 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077248D-01 MO Center= 3.9D-01, -9.8D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.715697 11 N s 198 -4.800879 8 C s 200 -4.268893 8 C py 131 -4.246899 5 C px 353 -3.867656 17 H s 103 -3.234167 4 C py 363 -3.071642 18 H s 101 -3.026930 4 C s 159 2.931053 6 C s 43 2.660344 2 C s Vector 89 Occ=0.000000D+00 E= 3.112274D-01 MO Center= -2.4D-01, -7.1D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.020170 4 C s 159 -11.998109 6 C s 198 11.200871 8 C s 160 6.561802 6 C px 285 -6.391169 11 N s 43 -6.274277 2 C s 161 6.103641 6 C py 103 -5.726916 4 C py 130 -5.306335 5 C s 303 5.061157 12 H s Vector 90 Occ=0.000000D+00 E= 3.158937D-01 MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.002623 4 C s 159 -9.009571 6 C s 43 -8.643234 2 C s 160 6.983638 6 C px 198 4.666657 8 C s 130 -4.529928 5 C s 14 3.809351 1 O s 324 -3.735020 14 H s 39 -3.661597 2 C s 304 3.597749 12 H s Vector 91 Occ=0.000000D+00 E= 3.229313D-01 MO Center= -3.0D-01, -2.8D-01, -5.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.177466 4 C s 162 8.310698 6 C pz 198 -7.645325 8 C s 159 -6.874232 6 C s 43 -6.447600 2 C s 161 -4.500805 6 C py 324 -4.499915 14 H s 178 -4.125975 7 H s 103 -3.957012 4 C py 256 3.922602 10 O s Vector 92 Occ=0.000000D+00 E= 3.285618D-01 MO Center= -3.2D-01, 2.3D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.723123 4 C s 43 -24.320347 2 C s 159 -14.892933 6 C s 162 9.477699 6 C pz 160 -8.207866 6 C px 198 7.123104 8 C s 303 6.958135 12 H s 131 6.131750 5 C px 104 5.347026 4 C pz 14 -4.481191 1 O s Vector 93 Occ=0.000000D+00 E= 3.318264D-01 MO Center= -5.0D-02, 9.7D-01, 5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.586850 4 C s 43 -9.989101 2 C s 162 -6.840831 6 C pz 178 5.742441 7 H s 130 5.259281 5 C s 256 -5.113398 10 O s 103 -4.595891 4 C py 39 -4.531461 2 C s 159 -4.487253 6 C s 160 4.095026 6 C px Vector 94 Occ=0.000000D+00 E= 3.410709D-01 MO Center= -8.1D-01, -5.9D-01, 5.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.580174 8 C s 43 -8.995199 2 C s 161 8.586505 6 C py 103 8.427773 4 C py 314 -6.725271 13 H s 102 -6.647875 4 C px 160 -4.356685 6 C px 201 4.217180 8 C pz 130 -4.095019 5 C s 131 -4.050716 5 C px Vector 95 Occ=0.000000D+00 E= 3.422696D-01 MO Center= -7.4D-01, -1.7D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.620972 4 C s 159 -18.234839 6 C s 198 16.824068 8 C s 130 -9.278766 5 C s 160 8.109442 6 C px 285 -7.155925 11 N s 161 4.901234 6 C py 102 4.586935 4 C px 256 -4.055885 10 O s 162 3.493948 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565628D-01 MO Center= -8.1D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.290366 11 N s 43 7.814453 2 C s 178 6.148745 7 H s 101 5.788896 4 C s 162 -5.737475 6 C pz 46 -5.452283 2 C pz 102 5.266002 4 C px 131 5.282627 5 C px 160 -4.948176 6 C px 159 -4.812416 6 C s Vector 97 Occ=0.000000D+00 E= 3.655837D-01 MO Center= -8.9D-01, 5.5D-01, 9.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.073171 2 C s 101 -13.008619 4 C s 285 13.049626 11 N s 130 -6.191889 5 C s 160 -5.376696 6 C px 104 -5.208144 4 C pz 103 4.279572 4 C py 303 3.744218 12 H s 353 -3.477980 17 H s 72 -3.236082 3 O s Vector 98 Occ=0.000000D+00 E= 3.773700D-01 MO Center= -6.1D-02, 8.4D-01, 5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.172449 5 C s 198 -26.129198 8 C s 159 23.477062 6 C s 43 -17.591406 2 C s 101 16.127783 4 C s 161 -9.344055 6 C py 285 -8.283468 11 N s 178 -6.671998 7 H s 177 -6.400517 7 H s 46 6.290061 2 C pz Vector 99 Occ=0.000000D+00 E= 3.839747D-01 MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.949515 2 C s 130 -14.098542 5 C s 159 -12.105973 6 C s 198 7.781742 8 C s 72 -7.094778 3 O s 102 5.506186 4 C px 46 -5.104436 2 C pz 131 4.852159 5 C px 285 -4.826103 11 N s 324 4.433702 14 H s Vector 100 Occ=0.000000D+00 E= 3.932088D-01 MO Center= 6.4D-01, -6.3D-01, -8.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.355917 4 C s 159 -25.894303 6 C s 256 14.724151 10 O s 198 -13.689168 8 C s 131 12.795091 5 C px 102 10.660748 4 C px 285 10.123275 11 N s 162 9.350946 6 C pz 132 -8.259768 5 C py 130 -7.912208 5 C s Vector 101 Occ=0.000000D+00 E= 4.031118D-01 MO Center= -5.3D-01, -6.6D-01, -5.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.962826 4 C s 159 -17.000416 6 C s 285 10.454112 11 N s 130 -10.277070 5 C s 162 8.750920 6 C pz 256 8.066588 10 O s 43 -7.172585 2 C s 132 -6.851462 5 C py 131 6.416884 5 C px 103 5.766282 4 C py Vector 102 Occ=0.000000D+00 E= 4.140647D-01 MO Center= -1.8D-02, -2.8D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.400222 4 C s 159 -21.560192 6 C s 198 -15.668298 8 C s 285 14.447925 11 N s 131 11.612733 5 C px 102 10.270332 4 C px 14 -9.294208 1 O s 43 9.260789 2 C s 161 -8.939068 6 C py 130 -7.069993 5 C s Vector 103 Occ=0.000000D+00 E= 4.216198D-01 MO Center= -4.5D-01, -1.8D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.011944 2 C s 101 -22.868273 4 C s 14 -14.590635 1 O s 303 8.739100 12 H s 159 7.719226 6 C s 39 7.497219 2 C s 227 -5.123563 9 O s 285 -4.481755 11 N s 45 -4.345827 2 C py 46 -3.916979 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350361D-01 MO Center= -2.0D-01, 2.6D-01, 6.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.843449 4 C s 159 -11.366351 6 C s 14 -5.963893 1 O s 102 4.927760 4 C px 130 -4.751815 5 C s 126 -4.711940 5 C s 132 -4.586359 5 C py 285 4.476538 11 N s 131 4.449611 5 C px 256 -3.068636 10 O s Vector 105 Occ=0.000000D+00 E= 4.498507D-01 MO Center= 1.8D-01, -4.8D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.014101 4 C s 285 8.367209 11 N s 256 -5.911078 10 O s 198 5.348925 8 C s 162 5.018310 6 C pz 159 -4.890335 6 C s 39 4.773432 2 C s 160 -4.736108 6 C px 43 -4.441644 2 C s 303 -4.444894 12 H s Vector 106 Occ=0.000000D+00 E= 4.651331D-01 MO Center= -5.2D-01, 5.0D-02, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.882304 2 C s 14 -8.092047 1 O s 198 -7.990851 8 C s 285 -6.578571 11 N s 39 6.113608 2 C s 103 5.818786 4 C py 227 5.589536 9 O s 132 -5.350825 5 C py 101 -5.082306 4 C s 160 4.694342 6 C px Vector 107 Occ=0.000000D+00 E= 4.704701D-01 MO Center= -1.7D-01, 3.1D-01, -3.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 34.052623 8 C s 159 -22.953351 6 C s 130 -20.701784 5 C s 101 12.191555 4 C s 97 10.414439 4 C s 200 8.300550 8 C py 161 7.640932 6 C py 227 -6.717094 9 O s 194 5.670122 8 C s 43 5.446397 2 C s Vector 108 Occ=0.000000D+00 E= 4.762801D-01 MO Center= 9.5D-01, 1.7D-01, -5.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.809883 8 C s 256 -5.903160 10 O s 194 5.485545 8 C s 126 4.754293 5 C s 155 4.743532 6 C s 200 3.757061 8 C py 161 3.607010 6 C py 227 -3.566766 9 O s 353 3.406355 17 H s 285 -3.287201 11 N s Vector 109 Occ=0.000000D+00 E= 4.957192D-01 MO Center= -8.2D-01, 9.1D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.633414 3 O s 39 -5.637798 2 C s 43 -5.596846 2 C s 155 4.410227 6 C s 103 4.334509 4 C py 133 -4.350122 5 C pz 101 -4.199042 4 C s 194 -3.456558 8 C s 41 -3.435493 2 C py 344 -3.272649 16 H s Vector 110 Occ=0.000000D+00 E= 5.043038D-01 MO Center= -1.2D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.879476 2 C s 155 9.103546 6 C s 194 -7.047724 8 C s 133 -5.827681 5 C pz 39 5.505430 2 C s 14 -5.088910 1 O s 344 -4.346386 16 H s 72 -3.953146 3 O s 131 3.698732 5 C px 159 -3.507719 6 C s center of mass -------------- x = -0.04528738 y = -0.02273940 z = 0.03816515 moments of inertia (a.u.) ------------------ 1480.002838582018 515.821742317800 420.605044368907 515.821742317800 1522.370840104556 -315.241214524448 420.605044368907 -315.241214524448 2187.853360753002 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.104584 -0.183726 -0.183726 2.472037 1 0 1 0 0.110104 -0.575195 -0.575195 1.260495 1 0 0 1 -1.015893 -0.144481 -0.144481 -0.726931 2 2 0 0 -40.084134 -326.659253 -326.659253 613.234373 2 1 1 0 3.666350 132.510486 132.510486 -261.354622 2 1 0 1 5.549016 108.890804 108.890804 -212.232593 2 0 2 0 -54.020299 -306.254895 -306.254895 558.489490 2 0 1 1 -6.544983 -78.339550 -78.339550 150.134116 2 0 0 2 -46.783022 -134.703757 -134.703757 222.624493 Line search: step= 1.00 grad=-1.2D-06 hess= 5.4D-07 energy= -551.617632 mode=accept new step= 1.00 predicted energy= -551.617632 -------- Step 22 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.71788590 0.13559036 1.45941047 2 C 6.0000 -1.51992255 1.24981897 0.74663693 3 O 8.0000 -1.64683035 2.33446937 1.23909380 4 C 6.0000 -1.07885647 1.05703201 -0.69557494 5 C 6.0000 0.44982114 1.00617723 -0.79358561 6 C 6.0000 1.12990437 -0.10177082 0.02625472 7 H 1.0000 0.87656310 0.02729002 1.08027154 8 C 6.0000 0.57171308 -1.46271072 -0.39641422 9 O 8.0000 -0.52689837 -1.84441695 -0.07448645 10 O 8.0000 1.36372160 -2.17794017 -1.17429275 11 N 7.0000 2.57222139 -0.07737752 -0.21850260 12 H 1.0000 -1.48001104 -0.65607710 0.94051400 13 H 1.0000 -1.43134951 1.92076993 -1.25289557 14 H 1.0000 -1.52347265 0.15936644 -1.12067398 15 H 1.0000 0.85131310 1.95875347 -0.44300294 16 H 1.0000 0.74098195 0.89092726 -1.83996223 17 H 1.0000 2.19711719 -1.67064676 -1.24887046 18 H 1.0000 3.09655050 -0.33835481 0.60670767 19 H 1.0000 2.88208994 0.84373863 -0.49894704 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 573.1605815067 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.4720367652 1.2604950436 -0.7269312153 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20596E-06 Largest S eigenvalue : 6.20596E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.21D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 1164.7 Time prior to 1st pass: 1164.7 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176322756 -1.12D+03 3.35D-06 9.62D-07 1170.6 d= 0,ls=0.0,diis 2 -551.6176321739 1.02D-07 5.21D-06 2.29D-06 1176.6 Total DFT energy = -551.617632173891 One electron energy = -1889.445144019408 Coulomb energy = 836.332956032430 Exchange-Corr. energy = -71.666025693617 Nuclear repulsion energy = 573.160581506705 Numeric. integr. density = 78.000035857426 Total iterative time = 11.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056990D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264149D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397070 10 O s 219 0.251235 9 O s 252 0.245061 10 O s 190 0.228738 8 C s Vector 12 Occ=2.000000D+00 E=-1.226565D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.389696 1 O s 64 0.264162 3 O s 10 0.234272 1 O s 35 0.233469 2 C s 68 0.155345 3 O s Vector 13 Occ=2.000000D+00 E=-1.175136D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403682 9 O s 248 -0.308013 10 O s 223 0.298004 9 O s 252 -0.201051 10 O s Vector 14 Occ=2.000000D+00 E=-1.138919D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.394542 3 O s 6 -0.330939 1 O s 68 0.270836 3 O s 10 -0.214862 1 O s Vector 15 Occ=2.000000D+00 E=-1.053167D+00 MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419113 11 N s 281 0.227524 11 N s 151 0.223557 6 C s Vector 16 Occ=2.000000D+00 E=-9.240673D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304956 5 C s 93 0.265791 4 C s 277 -0.173921 11 N s Vector 17 Occ=2.000000D+00 E=-8.335594D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288376 6 C s 93 0.263467 4 C s 190 -0.162184 8 C s 277 0.162167 11 N s Vector 18 Occ=2.000000D+00 E=-7.588157D-01 MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298227 5 C s 190 -0.204141 8 C s 93 -0.167407 4 C s 35 -0.163415 2 C s Vector 19 Occ=2.000000D+00 E=-7.217864D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.258859 10 O px 190 -0.191248 8 C s 245 0.174178 10 O px 253 0.164594 10 O px 155 0.155350 6 C s Vector 20 Occ=2.000000D+00 E=-6.956110D-01 MO Center= -1.3D+00, 2.7D-01, 8.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.284931 1 O py 35 0.250574 2 C s 4 0.191681 1 O py 12 0.175648 1 O py Vector 21 Occ=2.000000D+00 E=-6.435245D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155480 8 C s Vector 22 Occ=2.000000D+00 E=-6.231994D-01 MO Center= 1.4D+00, 4.4D-02, -4.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.167460 11 N pz 362 0.162953 18 H s Vector 23 Occ=2.000000D+00 E=-6.029039D-01 MO Center= 9.0D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181246 11 N px 152 0.167635 6 C px Vector 24 Occ=2.000000D+00 E=-5.916004D-01 MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177867 2 C s Vector 25 Occ=2.000000D+00 E=-5.773066D-01 MO Center= 1.5D-01, -5.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201923 9 O px 101 0.154638 4 C s 224 0.150707 9 O px Vector 26 Occ=2.000000D+00 E=-5.535444D-01 MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176913 10 O pz 191 0.173501 8 C px Vector 27 Occ=2.000000D+00 E=-5.423749D-01 MO Center= -7.9D-01, 4.4D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.246504 4 C s 9 -0.185367 1 O pz 66 0.159313 3 O py 159 -0.154264 6 C s 43 -0.151159 2 C s Vector 28 Occ=2.000000D+00 E=-5.319518D-01 MO Center= -5.6D-01, 7.3D-01, 4.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.227258 4 C s 159 -0.177059 6 C s 36 -0.162271 2 C px Vector 29 Occ=2.000000D+00 E=-5.221046D-01 MO Center= -2.9D-01, 5.5D-01, 5.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171551 10 O py Vector 30 Occ=2.000000D+00 E=-4.939645D-01 MO Center= -3.6D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.174702 5 C s 159 0.159570 6 C s Vector 31 Occ=2.000000D+00 E=-4.792695D-01 MO Center= -1.5D-01, -2.2D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.250328 6 C s 130 0.238381 5 C s 198 -0.216832 8 C s 250 0.177235 10 O py Vector 32 Occ=2.000000D+00 E=-4.633547D-01 MO Center= 2.8D-02, 4.4D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.172544 8 C s Vector 33 Occ=2.000000D+00 E=-4.484455D-01 MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221295 5 C px 94 0.210378 4 C px 127 -0.182662 5 C px Vector 34 Occ=2.000000D+00 E=-4.302669D-01 MO Center= -7.6D-01, 6.8D-01, 6.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.204026 1 O pz 13 0.164566 1 O pz Vector 35 Occ=2.000000D+00 E=-4.178481D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.358918 4 C s 159 -0.336770 6 C s 222 -0.248902 9 O pz 251 0.228578 10 O pz 226 -0.224249 9 O pz 255 0.214689 10 O pz 130 -0.206649 5 C s 218 -0.166584 9 O pz 155 -0.154625 6 C s 247 0.152705 10 O pz Vector 36 Occ=2.000000D+00 E=-3.998045D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.203969 11 N pz 284 0.198015 11 N pz 221 0.195857 9 O py 225 0.188982 9 O py 283 0.156623 11 N py 281 -0.153435 11 N s Vector 37 Occ=2.000000D+00 E=-3.882845D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286478 3 O px 7 0.261223 1 O px 11 0.256104 1 O px 69 -0.251110 3 O px 61 -0.191493 3 O px 3 0.175697 1 O px Vector 38 Occ=2.000000D+00 E=-3.625298D-01 MO Center= 8.9D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.221476 9 O py 225 0.219040 9 O py 281 0.185484 11 N s 155 0.169308 6 C s 280 -0.165075 11 N pz 284 -0.162923 11 N pz 279 -0.159733 11 N py 283 -0.160480 11 N py 217 0.151285 9 O py Vector 39 Occ=2.000000D+00 E=-3.476881D-01 MO Center= -1.5D+00, 1.8D+00, 8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.445504 4 C s 67 -0.343331 3 O pz 71 -0.316452 3 O pz 159 -0.281983 6 C s 63 -0.233381 3 O pz 43 -0.197973 2 C s Vector 40 Occ=0.000000D+00 E=-2.272832D-02 MO Center= 3.3D+00, 4.3D-01, 4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.850668 2 C s 159 1.743739 6 C s 160 1.380846 6 C px 364 -1.187337 18 H s 130 1.129913 5 C s 374 -1.047535 19 H s 198 0.865630 8 C s 344 -0.774465 16 H s 334 -0.704327 15 H s 101 -0.670583 4 C s Vector 41 Occ=0.000000D+00 E=-3.276899D-03 MO Center= 8.8D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.438998 4 C s 344 -2.287840 16 H s 198 2.223040 8 C s 314 -1.671276 13 H s 159 -1.388290 6 C s 364 1.222912 18 H s 178 1.124727 7 H s 133 -0.854816 5 C pz 161 0.847158 6 C py 103 0.601953 4 C py Vector 42 Occ=0.000000D+00 E= 5.703388D-03 MO Center= 1.5D+00, 7.5D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.470280 8 C s 334 2.345191 15 H s 161 1.785053 6 C py 130 -1.744930 5 C s 354 -1.438737 17 H s 131 -1.409944 5 C px 133 -1.408540 5 C pz 159 -1.382867 6 C s 43 -1.367027 2 C s 344 -1.313167 16 H s Vector 43 Occ=0.000000D+00 E= 8.061772D-03 MO Center= 6.8D-01, 1.6D-01, -2.5D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.037145 8 C s 178 2.940042 7 H s 374 -1.912977 19 H s 43 -1.872225 2 C s 162 -1.642369 6 C pz 130 1.269128 5 C s 200 -1.213956 8 C py 324 1.103620 14 H s 314 0.973682 13 H s 159 0.954829 6 C s Vector 44 Occ=0.000000D+00 E= 1.931505D-02 MO Center= 6.9D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.139224 4 C s 354 2.087253 17 H s 314 -1.861553 13 H s 159 -1.214133 6 C s 198 -1.205357 8 C s 199 -0.996769 8 C px 103 0.801196 4 C py 324 -0.778907 14 H s 43 0.765219 2 C s 131 0.747878 5 C px Vector 45 Occ=0.000000D+00 E= 3.240228D-02 MO Center= -4.5D-01, 8.2D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.122876 6 C s 101 -6.648281 4 C s 198 -5.637762 8 C s 130 5.596795 5 C s 324 3.879358 14 H s 314 -3.096741 13 H s 103 3.006958 4 C py 344 -2.901178 16 H s 374 2.315688 19 H s 131 -2.201386 5 C px Vector 46 Occ=0.000000D+00 E= 3.324958D-02 MO Center= 1.1D+00, 2.3D-01, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.648071 4 C s 159 -5.099309 6 C s 178 4.082872 7 H s 160 3.555395 6 C px 344 3.072069 16 H s 314 -2.550077 13 H s 133 2.126592 5 C pz 364 -2.121527 18 H s 43 -1.895204 2 C s 130 -1.889687 5 C s Vector 47 Occ=0.000000D+00 E= 3.628258D-02 MO Center= 8.4D-01, 4.9D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.724929 4 C s 198 -5.430863 8 C s 43 -3.828175 2 C s 314 3.431062 13 H s 334 3.302529 15 H s 324 -2.706412 14 H s 344 -2.662271 16 H s 130 2.574890 5 C s 103 -2.510093 4 C py 354 2.360920 17 H s Vector 48 Occ=0.000000D+00 E= 4.709115D-02 MO Center= -9.7D-02, -6.8D-02, 2.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.568999 2 C s 198 6.238896 8 C s 130 -5.462368 5 C s 101 -5.003622 4 C s 334 4.668041 15 H s 324 4.518972 14 H s 103 3.165231 4 C py 304 -3.092988 12 H s 344 -3.078622 16 H s 161 2.886514 6 C py Vector 49 Occ=0.000000D+00 E= 4.952611D-02 MO Center= -6.6D-01, 5.4D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.985666 4 C s 178 -4.216914 7 H s 131 3.248002 5 C px 162 3.147779 6 C pz 344 -3.154158 16 H s 132 -3.015108 5 C py 334 2.804850 15 H s 102 1.950333 4 C px 133 -1.655942 5 C pz 200 -1.600180 8 C py Vector 50 Occ=0.000000D+00 E= 5.492461D-02 MO Center= -2.6D-01, 5.5D-01, 2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.465438 2 C s 198 -3.622512 8 C s 285 3.383543 11 N s 334 3.184277 15 H s 160 -2.900968 6 C px 178 -2.682805 7 H s 200 -2.384294 8 C py 131 2.342165 5 C px 324 2.272637 14 H s 132 -2.234744 5 C py Vector 51 Occ=0.000000D+00 E= 6.714063D-02 MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.473090 8 C s 43 -5.637622 2 C s 178 -4.476931 7 H s 159 -3.811966 6 C s 101 3.642362 4 C s 314 -3.547241 13 H s 161 3.470340 6 C py 130 -3.436662 5 C s 334 3.195790 15 H s 364 3.139571 18 H s Vector 52 Occ=0.000000D+00 E= 7.890280D-02 MO Center= 6.7D-01, -1.9D-01, -2.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.524856 11 N s 101 -5.341948 4 C s 131 -3.965593 5 C px 160 -3.478814 6 C px 178 3.032865 7 H s 198 -2.851225 8 C s 324 -2.814777 14 H s 374 2.085829 19 H s 200 -2.004085 8 C py 130 -1.944558 5 C s Vector 53 Occ=0.000000D+00 E= 8.281099D-02 MO Center= -1.1D+00, 3.0D-01, 4.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.094639 4 C s 43 -11.128671 2 C s 130 4.086139 5 C s 46 3.558872 2 C pz 104 3.323767 4 C pz 162 3.244491 6 C pz 160 -3.192739 6 C px 200 -3.203770 8 C py 45 3.138831 2 C py 285 2.705957 11 N s Vector 54 Occ=0.000000D+00 E= 9.086922D-02 MO Center= 7.2D-02, -1.5D-01, -5.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.543505 4 C s 159 -8.359590 6 C s 43 -7.636524 2 C s 160 -7.476035 6 C px 285 6.313890 11 N s 324 3.916923 14 H s 178 3.853105 7 H s 130 -3.033636 5 C s 198 -2.859604 8 C s 314 -2.753739 13 H s Vector 55 Occ=0.000000D+00 E= 9.476823D-02 MO Center= 1.3D-01, -2.4D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.982176 8 C s 43 9.213174 2 C s 130 -8.173344 5 C s 161 7.923887 6 C py 101 -6.855037 4 C s 104 -5.391632 4 C pz 200 3.712902 8 C py 159 -3.446972 6 C s 199 3.132804 8 C px 324 -2.841329 14 H s Vector 56 Occ=0.000000D+00 E= 9.944081D-02 MO Center= -4.9D-02, 2.6D-01, 2.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.617803 6 C s 101 6.419838 4 C s 43 4.294300 2 C s 130 -3.947870 5 C s 161 -3.659177 6 C py 131 3.148254 5 C px 102 3.130141 4 C px 200 2.790135 8 C py 72 -2.678961 3 O s 44 1.759418 2 C px Vector 57 Occ=0.000000D+00 E= 1.041036D-01 MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.654271 4 C s 159 -9.578770 6 C s 131 8.146695 5 C px 162 5.526859 6 C pz 102 4.583692 4 C px 43 -3.861747 2 C s 201 -3.658725 8 C pz 161 -3.588123 6 C py 46 3.152305 2 C pz 178 -2.538492 7 H s Vector 58 Occ=0.000000D+00 E= 1.096983D-01 MO Center= 5.8D-01, 2.3D-01, -8.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.101156 6 C s 130 15.470667 5 C s 198 -14.248724 8 C s 101 -11.397287 4 C s 160 7.914111 6 C px 285 -7.232011 11 N s 162 -5.505535 6 C pz 199 -5.064627 8 C px 102 -4.673977 4 C px 200 -4.215022 8 C py Vector 59 Occ=0.000000D+00 E= 1.184578D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.109012 8 C s 43 10.786962 2 C s 161 4.519396 6 C py 314 -4.216537 13 H s 101 -4.036851 4 C s 132 3.916699 5 C py 133 -3.686241 5 C pz 334 -3.658458 15 H s 344 -3.629352 16 H s 200 3.252775 8 C py Vector 60 Occ=0.000000D+00 E= 1.235532D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.029912 4 C s 159 -15.894929 6 C s 131 8.643115 5 C px 178 7.578631 7 H s 130 -7.041405 5 C s 43 -4.845804 2 C s 162 -3.540219 6 C pz 102 3.407551 4 C px 304 2.562972 12 H s 133 2.431780 5 C pz Vector 61 Occ=0.000000D+00 E= 1.304160D-01 MO Center= 5.6D-01, 4.1D-02, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.468887 8 C s 43 17.132250 2 C s 104 -8.553152 4 C pz 161 -8.174838 6 C py 159 7.577456 6 C s 131 7.133106 5 C px 101 -5.807154 4 C s 178 -5.758423 7 H s 130 5.353656 5 C s 133 4.999898 5 C pz Vector 62 Occ=0.000000D+00 E= 1.354526D-01 MO Center= -6.5D-01, 9.1D-01, 3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.799611 8 C s 130 -7.817049 5 C s 178 6.489349 7 H s 101 -5.630652 4 C s 132 5.545313 5 C py 159 -5.187620 6 C s 161 5.177138 6 C py 334 -4.773146 15 H s 43 4.579216 2 C s 102 4.186763 4 C px Vector 63 Occ=0.000000D+00 E= 1.398502D-01 MO Center= 5.9D-02, 6.8D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.634933 8 C s 159 24.964171 6 C s 130 19.164220 5 C s 101 -17.394752 4 C s 161 -10.954245 6 C py 162 -9.330642 6 C pz 131 -8.287098 5 C px 285 -7.157570 11 N s 133 6.832116 5 C pz 199 -6.825222 8 C px Vector 64 Occ=0.000000D+00 E= 1.438492D-01 MO Center= 4.6D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.364101 8 C s 101 21.327180 4 C s 159 -18.242694 6 C s 43 -16.446941 2 C s 130 -11.399647 5 C s 161 7.909015 6 C py 46 6.631943 2 C pz 200 6.577060 8 C py 104 5.445659 4 C pz 344 5.293476 16 H s Vector 65 Occ=0.000000D+00 E= 1.476924D-01 MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.437171 14 H s 103 8.144067 4 C py 101 -7.687410 4 C s 130 -5.721518 5 C s 314 -4.589305 13 H s 43 4.046719 2 C s 199 4.042577 8 C px 344 3.948372 16 H s 162 -3.428569 6 C pz 133 3.223968 5 C pz Vector 66 Occ=0.000000D+00 E= 1.510909D-01 MO Center= 1.0D+00, 9.0D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.146799 4 C s 178 -8.003809 7 H s 162 7.674345 6 C pz 43 -7.624362 2 C s 132 -6.615486 5 C py 103 6.280210 4 C py 160 6.091946 6 C px 285 -5.543218 11 N s 133 -5.129585 5 C pz 314 -4.892181 13 H s Vector 67 Occ=0.000000D+00 E= 1.617572D-01 MO Center= -1.6D-03, 2.3D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.226886 4 C s 198 8.551801 8 C s 344 7.753872 16 H s 324 -7.006443 14 H s 132 6.939515 5 C py 159 -5.983648 6 C s 133 5.332243 5 C pz 334 -5.082512 15 H s 160 4.962331 6 C px 43 -4.328045 2 C s Vector 68 Occ=0.000000D+00 E= 1.654059D-01 MO Center= -1.7D-01, 4.0D-01, -2.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.712676 2 C s 198 -15.548553 8 C s 102 12.519625 4 C px 161 -9.325848 6 C py 159 -8.927152 6 C s 160 8.720631 6 C px 131 7.482392 5 C px 46 -7.014211 2 C pz 133 6.044811 5 C pz 130 -5.641825 5 C s Vector 69 Occ=0.000000D+00 E= 1.682057D-01 MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.576818 4 C s 159 -18.177701 6 C s 43 -16.018880 2 C s 131 7.469171 5 C px 161 -5.888630 6 C py 102 5.621420 4 C px 198 -5.565842 8 C s 104 4.931603 4 C pz 133 4.257858 5 C pz 46 3.773048 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741728D-01 MO Center= 2.1D-01, 8.4D-01, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.592902 2 C s 130 -24.025212 5 C s 159 -21.032494 6 C s 198 15.104619 8 C s 131 9.051069 5 C px 102 8.443747 4 C px 334 6.872767 15 H s 132 -6.260274 5 C py 324 5.439226 14 H s 103 5.373561 4 C py Vector 71 Occ=0.000000D+00 E= 1.814523D-01 MO Center= 9.5D-01, 1.6D-01, -7.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.026673 4 C s 43 -19.104798 2 C s 159 -14.419918 6 C s 132 -9.572141 5 C py 104 8.045740 4 C pz 103 7.131018 4 C py 131 6.227854 5 C px 162 5.979433 6 C pz 334 4.903024 15 H s 161 4.473023 6 C py Vector 72 Occ=0.000000D+00 E= 1.984561D-01 MO Center= 1.9D+00, 6.3D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.547973 4 C s 159 -24.163449 6 C s 131 13.524246 5 C px 130 -11.059083 5 C s 102 9.367394 4 C px 198 6.239498 8 C s 178 6.182823 7 H s 133 3.862857 5 C pz 334 -3.767084 15 H s 132 -2.904633 5 C py Vector 73 Occ=0.000000D+00 E= 2.028524D-01 MO Center= 1.1D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.851325 4 C s 159 -33.192291 6 C s 198 19.939065 8 C s 130 -18.195038 5 C s 131 15.504493 5 C px 162 12.267067 6 C pz 43 -9.561203 2 C s 102 9.020937 4 C px 285 6.983634 11 N s 178 -6.588932 7 H s Vector 74 Occ=0.000000D+00 E= 2.130352D-01 MO Center= 1.0D+00, 8.5D-03, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.852696 4 C s 43 -28.162177 2 C s 198 -27.460292 8 C s 130 12.356212 5 C s 132 -10.336545 5 C py 161 -10.237554 6 C py 285 9.010216 11 N s 162 8.690712 6 C pz 104 8.523340 4 C pz 131 8.168426 5 C px Vector 75 Occ=0.000000D+00 E= 2.187174D-01 MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.633197 8 C s 101 13.829399 4 C s 285 -9.078115 11 N s 160 7.444917 6 C px 162 7.362437 6 C pz 43 -7.178775 2 C s 178 -7.213924 7 H s 155 6.288402 6 C s 200 5.069873 8 C py 159 -4.473575 6 C s Vector 76 Occ=0.000000D+00 E= 2.264366D-01 MO Center= 3.3D-01, 8.9D-02, 1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.548269 2 C s 159 -6.551634 6 C s 161 -6.411086 6 C py 101 6.292307 4 C s 198 -6.028027 8 C s 131 4.405884 5 C px 102 4.182511 4 C px 162 -4.161526 6 C pz 14 -4.025026 1 O s 130 -4.008335 5 C s Vector 77 Occ=0.000000D+00 E= 2.337491D-01 MO Center= -2.8D-01, -6.6D-01, 3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.079365 8 C s 130 -10.795721 5 C s 159 -9.018417 6 C s 161 7.697331 6 C py 43 5.522019 2 C s 133 -4.697385 5 C pz 194 -3.718420 8 C s 160 3.469872 6 C px 200 3.284178 8 C py 126 2.613935 5 C s Vector 78 Occ=0.000000D+00 E= 2.420816D-01 MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.660576 4 C s 43 13.688868 2 C s 198 10.072483 8 C s 104 -8.331403 4 C pz 130 -8.039932 5 C s 132 7.028647 5 C py 133 6.224714 5 C pz 334 -4.548005 15 H s 343 3.826508 16 H s 344 3.806384 16 H s Vector 79 Occ=0.000000D+00 E= 2.453578D-01 MO Center= -3.4D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.477114 2 C s 101 -11.643845 4 C s 159 5.399192 6 C s 39 5.197367 2 C s 285 5.142364 11 N s 198 -4.878020 8 C s 14 -4.640162 1 O s 194 -4.573138 8 C s 46 -3.132145 2 C pz 227 2.885863 9 O s Vector 80 Occ=0.000000D+00 E= 2.547734D-01 MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.489692 8 C s 43 -11.890357 2 C s 161 8.299226 6 C py 285 -5.431669 11 N s 101 4.698154 4 C s 103 4.712598 4 C py 133 -4.469148 5 C pz 131 -3.960338 5 C px 104 3.738285 4 C pz 160 3.659741 6 C px Vector 81 Occ=0.000000D+00 E= 2.621745D-01 MO Center= 9.4D-02, 1.0D+00, -1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.990864 2 C s 101 -14.524881 4 C s 130 -10.402477 5 C s 131 9.952234 5 C px 104 -9.357740 4 C pz 46 -7.691318 2 C pz 344 -6.563913 16 H s 102 6.340777 4 C px 14 -5.945863 1 O s 44 5.846291 2 C px Vector 82 Occ=0.000000D+00 E= 2.654180D-01 MO Center= 2.8D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.337527 6 C s 130 14.227684 5 C s 101 -12.831950 4 C s 198 -10.888383 8 C s 285 -9.375604 11 N s 103 7.617437 4 C py 126 -5.432415 5 C s 132 -5.395469 5 C py 178 -5.053882 7 H s 43 4.964775 2 C s Vector 83 Occ=0.000000D+00 E= 2.728773D-01 MO Center= 9.1D-01, -7.3D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.643739 6 C s 285 -9.946470 11 N s 101 -9.014086 4 C s 178 -6.122070 7 H s 131 -6.085411 5 C px 130 5.887673 5 C s 160 5.832520 6 C px 198 4.665545 8 C s 133 -4.180310 5 C pz 161 3.924537 6 C py Vector 84 Occ=0.000000D+00 E= 2.826502D-01 MO Center= 3.0D-01, -6.8D-01, 1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.488875 4 C s 159 -25.415812 6 C s 43 -19.242705 2 C s 198 16.371956 8 C s 130 -11.469610 5 C s 162 9.155550 6 C pz 104 8.826498 4 C pz 161 8.797770 6 C py 285 6.989686 11 N s 131 6.271441 5 C px Vector 85 Occ=0.000000D+00 E= 2.905836D-01 MO Center= 3.3D-01, -2.5D-01, -3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.431584 8 C s 159 -23.307747 6 C s 130 -18.790296 5 C s 101 18.273496 4 C s 285 13.943642 11 N s 162 12.216870 6 C pz 160 -10.275499 6 C px 43 -8.339492 2 C s 161 7.928728 6 C py 178 -7.661375 7 H s Vector 86 Occ=0.000000D+00 E= 2.946603D-01 MO Center= -3.5D-01, 9.1D-02, 3.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.453569 4 C s 159 -34.667146 6 C s 198 22.777632 8 C s 130 -18.550230 5 C s 43 -12.375651 2 C s 285 6.991708 11 N s 131 6.849787 5 C px 200 6.343101 8 C py 102 5.628060 4 C px 104 4.635071 4 C pz Vector 87 Occ=0.000000D+00 E= 3.011923D-01 MO Center= -2.4D-01, -4.3D-01, -8.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.836019 4 C s 43 -13.193921 2 C s 160 -8.134949 6 C px 103 7.534634 4 C py 285 7.202711 11 N s 198 -6.449965 8 C s 324 6.072515 14 H s 132 -5.814108 5 C py 159 -5.409981 6 C s 162 5.335341 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077269D-01 MO Center= 3.9D-01, -9.8D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.712267 11 N s 198 -4.805690 8 C s 131 -4.250772 5 C px 200 -4.269721 8 C py 353 -3.867485 17 H s 103 -3.233428 4 C py 363 -3.071906 18 H s 101 -3.042776 4 C s 159 2.943289 6 C s 43 2.663959 2 C s Vector 89 Occ=0.000000D+00 E= 3.112333D-01 MO Center= -2.4D-01, -7.1D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.007085 4 C s 159 -11.983054 6 C s 198 11.187217 8 C s 160 6.556564 6 C px 285 -6.393051 11 N s 43 -6.271827 2 C s 161 6.101518 6 C py 103 -5.725811 4 C py 130 -5.295474 5 C s 303 5.060673 12 H s Vector 90 Occ=0.000000D+00 E= 3.158963D-01 MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.994091 4 C s 159 -9.010074 6 C s 43 -8.640003 2 C s 160 6.990117 6 C px 198 4.675792 8 C s 130 -4.533215 5 C s 14 3.807396 1 O s 324 -3.733528 14 H s 39 -3.660124 2 C s 304 3.597026 12 H s Vector 91 Occ=0.000000D+00 E= 3.229314D-01 MO Center= -3.0D-01, -2.8D-01, -4.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.182013 4 C s 162 8.297711 6 C pz 198 -7.656031 8 C s 159 -6.875589 6 C s 43 -6.441593 2 C s 161 -4.508566 6 C py 324 -4.500733 14 H s 178 -4.117256 7 H s 103 -3.960255 4 C py 256 3.917508 10 O s Vector 92 Occ=0.000000D+00 E= 3.285633D-01 MO Center= -3.2D-01, 2.3D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.729931 4 C s 43 -24.325185 2 C s 159 -14.898729 6 C s 162 9.486107 6 C pz 160 -8.206639 6 C px 198 7.125722 8 C s 303 6.957405 12 H s 131 6.130856 5 C px 104 5.347857 4 C pz 14 -4.480053 1 O s Vector 93 Occ=0.000000D+00 E= 3.318257D-01 MO Center= -4.8D-02, 9.7D-01, 5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.597874 4 C s 43 -9.996258 2 C s 162 -6.842983 6 C pz 178 5.746105 7 H s 130 5.253884 5 C s 256 -5.114808 10 O s 103 -4.592831 4 C py 39 -4.526960 2 C s 159 -4.496432 6 C s 160 4.092132 6 C px Vector 94 Occ=0.000000D+00 E= 3.410750D-01 MO Center= -8.1D-01, -5.9D-01, 5.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.639531 8 C s 43 -9.009203 2 C s 161 8.603715 6 C py 103 8.436721 4 C py 314 -6.732027 13 H s 102 -6.631619 4 C px 160 -4.327163 6 C px 201 4.219355 8 C pz 130 -4.127224 5 C s 131 -4.040291 5 C px Vector 95 Occ=0.000000D+00 E= 3.422793D-01 MO Center= -7.5D-01, -1.7D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.619613 4 C s 159 -18.227849 6 C s 198 16.774068 8 C s 130 -9.266818 5 C s 160 8.126595 6 C px 285 -7.163360 11 N s 161 4.871093 6 C py 102 4.610330 4 C px 256 -4.053813 10 O s 162 3.494525 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565599D-01 MO Center= -8.1D-01, 9.1D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.295731 11 N s 43 7.820382 2 C s 178 6.147215 7 H s 101 5.785183 4 C s 162 -5.735439 6 C pz 46 -5.453636 2 C pz 102 5.266975 4 C px 131 5.284383 5 C px 160 -4.950838 6 C px 159 -4.817150 6 C s Vector 97 Occ=0.000000D+00 E= 3.655922D-01 MO Center= -8.9D-01, 5.5D-01, 9.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.074351 2 C s 101 -13.020938 4 C s 285 13.046896 11 N s 130 -6.194481 5 C s 160 -5.374952 6 C px 104 -5.208998 4 C pz 103 4.277857 4 C py 303 3.743847 12 H s 353 -3.478090 17 H s 72 -3.235341 3 O s Vector 98 Occ=0.000000D+00 E= 3.773690D-01 MO Center= -6.0D-02, 8.4D-01, 5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.161503 5 C s 198 -26.120337 8 C s 159 23.471195 6 C s 43 -17.570142 2 C s 101 16.117507 4 C s 161 -9.343286 6 C py 285 -8.288587 11 N s 178 -6.672881 7 H s 177 -6.400038 7 H s 46 6.284789 2 C pz Vector 99 Occ=0.000000D+00 E= 3.839699D-01 MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.966369 2 C s 130 -14.125450 5 C s 159 -12.121598 6 C s 198 7.808831 8 C s 72 -7.094019 3 O s 102 5.507437 4 C px 46 -5.110963 2 C pz 131 4.850009 5 C px 285 -4.824806 11 N s 324 4.434692 14 H s Vector 100 Occ=0.000000D+00 E= 3.932175D-01 MO Center= 6.4D-01, -6.3D-01, -8.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.358903 4 C s 159 -25.897154 6 C s 256 14.726054 10 O s 198 -13.690338 8 C s 131 12.797259 5 C px 102 10.662659 4 C px 285 10.121420 11 N s 162 9.353805 6 C pz 132 -8.260899 5 C py 130 -7.913751 5 C s Vector 101 Occ=0.000000D+00 E= 4.031146D-01 MO Center= -5.3D-01, -6.7D-01, -5.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.962456 4 C s 159 -16.993716 6 C s 285 10.454428 11 N s 130 -10.269915 5 C s 162 8.750033 6 C pz 256 8.064122 10 O s 43 -7.177100 2 C s 132 -6.851814 5 C py 131 6.415201 5 C px 103 5.766396 4 C py Vector 102 Occ=0.000000D+00 E= 4.140735D-01 MO Center= -1.7D-02, -2.8D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.411459 4 C s 159 -21.565385 6 C s 198 -15.668194 8 C s 285 14.451745 11 N s 131 11.614292 5 C px 102 10.270517 4 C px 14 -9.289721 1 O s 43 9.250088 2 C s 161 -8.938361 6 C py 130 -7.069691 5 C s Vector 103 Occ=0.000000D+00 E= 4.216321D-01 MO Center= -4.5D-01, -1.8D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.016503 2 C s 101 -22.851344 4 C s 14 -14.595152 1 O s 303 8.740930 12 H s 159 7.706385 6 C s 39 7.498091 2 C s 227 -5.120653 9 O s 285 -4.475217 11 N s 45 -4.346434 2 C py 46 -3.918712 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350487D-01 MO Center= -2.0D-01, 2.6D-01, 6.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.829436 4 C s 159 -11.354806 6 C s 14 -5.963187 1 O s 102 4.923508 4 C px 130 -4.746467 5 C s 126 -4.711487 5 C s 132 -4.584629 5 C py 285 4.474200 11 N s 131 4.444396 5 C px 256 -3.069488 10 O s Vector 105 Occ=0.000000D+00 E= 4.498636D-01 MO Center= 1.8D-01, -4.8D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.012768 4 C s 285 8.364262 11 N s 256 -5.910622 10 O s 198 5.346927 8 C s 162 5.018156 6 C pz 159 -4.889133 6 C s 39 4.774843 2 C s 160 -4.734120 6 C px 43 -4.437565 2 C s 303 -4.444925 12 H s Vector 106 Occ=0.000000D+00 E= 4.651440D-01 MO Center= -5.2D-01, 5.0D-02, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.875322 2 C s 14 -8.091407 1 O s 198 -8.005311 8 C s 285 -6.577278 11 N s 39 6.112684 2 C s 103 5.816756 4 C py 227 5.592112 9 O s 132 -5.352159 5 C py 101 -5.086286 4 C s 160 4.693433 6 C px Vector 107 Occ=0.000000D+00 E= 4.704788D-01 MO Center= -1.7D-01, 3.1D-01, -3.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 34.046926 8 C s 159 -22.953399 6 C s 130 -20.702456 5 C s 101 12.189742 4 C s 97 10.413211 4 C s 200 8.298784 8 C py 161 7.639841 6 C py 227 -6.714552 9 O s 194 5.668298 8 C s 43 5.451452 2 C s Vector 108 Occ=0.000000D+00 E= 4.762891D-01 MO Center= 9.5D-01, 1.7D-01, -5.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.819134 8 C s 256 -5.903809 10 O s 194 5.487314 8 C s 126 4.754551 5 C s 155 4.742749 6 C s 200 3.759197 8 C py 161 3.609473 6 C py 227 -3.568127 9 O s 353 3.406683 17 H s 285 -3.288569 11 N s Vector 109 Occ=0.000000D+00 E= 4.957190D-01 MO Center= -8.2D-01, 9.1D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.637050 3 O s 39 -5.643733 2 C s 43 -5.608314 2 C s 155 4.400369 6 C s 103 4.335412 4 C py 133 -4.347481 5 C pz 101 -4.205610 4 C s 194 -3.452756 8 C s 41 -3.434873 2 C py 344 -3.270166 16 H s Vector 110 Occ=0.000000D+00 E= 5.043091D-01 MO Center= -1.2D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.876953 2 C s 155 9.106926 6 C s 194 -7.049362 8 C s 133 -5.830861 5 C pz 39 5.501172 2 C s 14 -5.090046 1 O s 344 -4.348671 16 H s 72 -3.946811 3 O s 131 3.699025 5 C px 159 -3.507469 6 C s center of mass -------------- x = -0.04528738 y = -0.02273940 z = 0.03816515 moments of inertia (a.u.) ------------------ 1480.002838582018 515.821742317800 420.605044368907 515.821742317800 1522.370840104556 -315.241214524448 420.605044368907 -315.241214524448 2187.853360753002 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.104805 -0.183616 -0.183616 2.472037 1 0 1 0 0.109118 -0.575689 -0.575689 1.260495 1 0 0 1 -1.016085 -0.144577 -0.144577 -0.726931 2 2 0 0 -40.084579 -326.659476 -326.659476 613.234373 2 1 1 0 3.668162 132.511392 132.511392 -261.354622 2 1 0 1 5.549110 108.890851 108.890851 -212.232593 2 0 2 0 -54.026661 -306.258076 -306.258076 558.489490 2 0 1 1 -6.546949 -78.340533 -78.340533 150.134116 2 0 0 2 -46.783286 -134.703889 -134.703889 222.624493 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.246334 0.256229 2.757886 -0.000114 -0.000114 0.000064 2 C -2.872237 2.361815 1.410939 0.000070 0.000272 0.000043 3 O -3.112058 4.411507 2.341548 -0.000002 -0.000055 -0.000018 4 C -2.038743 1.997501 -1.314446 -0.000058 0.000144 -0.000081 5 C 0.850039 1.901399 -1.499659 -0.000056 -0.000181 0.000015 6 C 2.135210 -0.192319 0.049614 0.000297 0.000004 -0.000091 7 H 1.656464 0.051571 2.041417 -0.000093 -0.000033 0.000030 8 C 1.080381 -2.764122 -0.749114 -0.000296 0.000011 0.000086 9 O -0.995694 -3.485443 -0.140759 0.000131 0.000048 -0.000071 10 O 2.577060 -4.115710 -2.219092 0.000076 -0.000054 0.000070 11 N 4.860794 -0.146222 -0.412910 -0.000096 0.000087 0.000071 12 H -2.796815 -1.239806 1.777314 0.000065 -0.000079 -0.000020 13 H -2.704858 3.629729 -2.367629 -0.000001 -0.000007 0.000008 14 H -2.878946 0.301159 -2.117767 0.000051 -0.000068 0.000034 15 H 1.608748 3.701507 -0.837154 -0.000011 0.000022 -0.000016 16 H 1.400253 1.683608 -3.477024 0.000003 0.000035 -0.000006 17 H 4.151949 -3.157065 -2.360023 0.000006 0.000025 -0.000051 18 H 5.851632 -0.639398 1.146511 0.000023 -0.000030 -0.000031 19 H 5.446360 1.594435 -0.942873 0.000004 -0.000027 -0.000036 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.36 | ---------------------------------------- | WALL | 0.01 | 11.38 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 22 -551.61763217 -5.8D-07 0.00019 0.00004 0.00240 0.00997 1203.3 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33744 0.00019 2 Stretch 1 12 0.97600 0.00009 3 Stretch 2 3 1.19795 -0.00006 4 Stretch 2 4 1.52042 0.00006 5 Stretch 4 5 1.53266 -0.00001 6 Stretch 4 13 1.08669 -0.00001 7 Stretch 4 14 1.08821 0.00002 8 Stretch 5 6 1.53695 -0.00001 9 Stretch 5 15 1.09156 0.00001 10 Stretch 5 16 1.09223 0.00000 11 Stretch 6 7 1.09169 0.00005 12 Stretch 6 8 1.53048 -0.00001 13 Stretch 6 11 1.46314 -0.00007 14 Stretch 8 9 1.20677 -0.00015 15 Stretch 8 10 1.32058 0.00005 16 Stretch 10 17 0.97850 0.00002 17 Stretch 11 18 1.01193 -0.00000 18 Stretch 11 19 1.01150 -0.00001 19 Bend 1 2 3 121.30207 0.00002 20 Bend 1 2 4 116.28444 -0.00005 21 Bend 2 1 12 110.87596 0.00001 22 Bend 2 4 5 110.74483 0.00002 23 Bend 2 4 13 106.95355 0.00000 24 Bend 2 4 14 110.89261 -0.00001 25 Bend 3 2 4 122.37612 0.00003 26 Bend 4 5 6 115.54046 0.00001 27 Bend 4 5 15 108.50360 -0.00002 28 Bend 4 5 16 109.30807 -0.00000 29 Bend 5 4 13 108.48801 0.00001 30 Bend 5 4 14 110.80345 -0.00003 31 Bend 5 6 7 109.09316 -0.00001 32 Bend 5 6 8 109.40981 -0.00001 33 Bend 5 6 11 109.56904 0.00000 34 Bend 6 5 15 107.15835 0.00000 35 Bend 6 5 16 108.48200 0.00000 36 Bend 6 8 9 122.65783 0.00002 37 Bend 6 8 10 115.18510 -0.00003 38 Bend 6 11 18 111.71920 0.00003 39 Bend 6 11 19 111.31835 0.00001 40 Bend 7 6 8 106.68584 -0.00002 41 Bend 7 6 11 112.84868 0.00002 42 Bend 8 6 11 109.15665 0.00001 43 Bend 8 10 17 105.95683 0.00001 44 Bend 9 8 10 122.12848 0.00001 45 Bend 13 4 14 108.83137 0.00002 46 Bend 15 5 16 107.56127 -0.00000 47 Bend 18 11 19 107.59110 -0.00000 48 Torsion 1 2 4 5 -89.80983 0.00001 49 Torsion 1 2 4 13 152.15847 -0.00001 50 Torsion 1 2 4 14 33.63223 -0.00003 51 Torsion 2 4 5 6 58.65493 -0.00002 52 Torsion 2 4 5 15 -61.65689 -0.00002 53 Torsion 2 4 5 16 -178.68241 -0.00000 54 Torsion 3 2 1 12 -173.78267 0.00001 55 Torsion 3 2 4 5 87.99182 0.00002 56 Torsion 3 2 4 13 -30.03988 0.00001 57 Torsion 3 2 4 14 -148.56611 -0.00001 58 Torsion 4 2 1 12 4.04444 0.00003 59 Torsion 4 5 6 7 -59.07756 0.00003 60 Torsion 4 5 6 8 57.28897 -0.00001 61 Torsion 4 5 6 11 176.92614 0.00001 62 Torsion 5 6 8 9 -74.52692 0.00002 63 Torsion 5 6 8 10 103.56464 0.00003 64 Torsion 5 6 11 18 146.06341 0.00001 65 Torsion 5 6 11 19 25.75441 -0.00001 66 Torsion 6 5 4 13 175.74718 -0.00000 67 Torsion 6 5 4 14 -64.83849 0.00000 68 Torsion 6 8 10 17 4.33558 -0.00003 69 Torsion 7 6 5 15 61.96373 0.00002 70 Torsion 7 6 5 16 177.82240 0.00001 71 Torsion 7 6 8 9 43.35662 -0.00001 72 Torsion 7 6 8 10 -138.55183 0.00000 73 Torsion 7 6 11 18 24.29410 0.00001 74 Torsion 7 6 11 19 -96.01490 -0.00001 75 Torsion 8 6 5 15 178.33027 -0.00002 76 Torsion 8 6 5 16 -65.81106 -0.00002 77 Torsion 8 6 11 18 -94.14423 0.00001 78 Torsion 8 6 11 19 145.54677 -0.00001 79 Torsion 9 8 6 11 165.58249 0.00001 80 Torsion 9 8 10 17 -177.56171 -0.00002 81 Torsion 10 8 6 11 -16.32595 0.00002 82 Torsion 11 6 5 15 -62.03257 -0.00000 83 Torsion 11 6 5 16 53.82610 -0.00000 84 Torsion 13 4 5 15 55.43536 -0.00000 85 Torsion 13 4 5 16 -61.59016 0.00001 86 Torsion 14 4 5 15 174.84969 0.00000 87 Torsion 14 4 5 16 57.82417 0.00002 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20398E-06 Largest S eigenvalue : 6.20398E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.20D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 1189.4 Time prior to 1st pass: 1189.4 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176312655 -1.12D+03 1.39D-05 1.16D-05 1195.3 d= 0,ls=0.0,diis 2 -551.6176313955 -1.30D-07 1.37D-05 1.57D-05 1201.3 d= 0,ls=0.0,diis 3 -551.6176294801 1.92D-06 8.43D-06 3.89D-05 1207.2 d= 0,ls=0.0,diis 4 -551.6176327362 -3.26D-06 4.61D-07 1.58D-08 1213.1 d= 0,ls=0.0,diis 5 -551.6176327378 -1.56D-09 2.78D-07 1.60D-08 1219.0 Total DFT energy = -551.617632737805 One electron energy = -1889.454998696309 Coulomb energy = 836.337877082040 Exchange-Corr. energy = -71.666156576779 Nuclear repulsion energy = 573.165645453244 Numeric. integr. density = 78.000035731572 Total iterative time = 29.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056992D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264176D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397373 10 O s 219 0.250839 9 O s 252 0.245245 10 O s 190 0.228676 8 C s Vector 12 Occ=2.000000D+00 E=-1.226666D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390463 1 O s 64 0.263209 3 O s 10 0.234751 1 O s 35 0.233317 2 C s 68 0.154690 3 O s Vector 13 Occ=2.000000D+00 E=-1.175093D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403898 9 O s 248 -0.307666 10 O s 223 0.298136 9 O s 252 -0.200839 10 O s Vector 14 Occ=2.000000D+00 E=-1.138880D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395063 3 O s 6 -0.330105 1 O s 68 0.271147 3 O s 10 -0.214350 1 O s Vector 15 Occ=2.000000D+00 E=-1.053159D+00 MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419102 11 N s 281 0.227517 11 N s 151 0.223572 6 C s Vector 16 Occ=2.000000D+00 E=-9.240716D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304922 5 C s 93 0.265805 4 C s 277 -0.173925 11 N s Vector 17 Occ=2.000000D+00 E=-8.335744D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288353 6 C s 93 0.263474 4 C s 190 -0.162194 8 C s 277 0.162182 11 N s Vector 18 Occ=2.000000D+00 E=-7.588334D-01 MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298226 5 C s 190 -0.204196 8 C s 93 -0.167304 4 C s 35 -0.163438 2 C s Vector 19 Occ=2.000000D+00 E=-7.218333D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.258812 10 O px 190 -0.191049 8 C s 245 0.174148 10 O px 253 0.164551 10 O px 155 0.155401 6 C s Vector 20 Occ=2.000000D+00 E=-6.957413D-01 MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285076 1 O py 35 0.250317 2 C s 4 0.191783 1 O py 12 0.175722 1 O py Vector 21 Occ=2.000000D+00 E=-6.435506D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155435 8 C s Vector 22 Occ=2.000000D+00 E=-6.231954D-01 MO Center= 1.4D+00, 4.4D-02, -4.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.167439 11 N pz 362 0.162907 18 H s Vector 23 Occ=2.000000D+00 E=-6.028818D-01 MO Center= 8.9D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181427 11 N px 152 0.167713 6 C px Vector 24 Occ=2.000000D+00 E=-5.916200D-01 MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177910 2 C s Vector 25 Occ=2.000000D+00 E=-5.773120D-01 MO Center= 1.5D-01, -5.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201828 9 O px 101 0.154507 4 C s 224 0.150650 9 O px Vector 26 Occ=2.000000D+00 E=-5.535127D-01 MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176836 10 O pz 191 0.173524 8 C px Vector 27 Occ=2.000000D+00 E=-5.423786D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.248261 4 C s 9 -0.185777 1 O pz 66 0.158183 3 O py 159 -0.155568 6 C s 43 -0.151835 2 C s Vector 28 Occ=2.000000D+00 E=-5.319175D-01 MO Center= -5.6D-01, 7.3D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225026 4 C s 159 -0.175522 6 C s 36 -0.162627 2 C px Vector 29 Occ=2.000000D+00 E=-5.220714D-01 MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171953 10 O py Vector 30 Occ=2.000000D+00 E=-4.940165D-01 MO Center= -3.7D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.175018 5 C s 159 0.159860 6 C s Vector 31 Occ=2.000000D+00 E=-4.792857D-01 MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.250268 6 C s 130 0.238299 5 C s 198 -0.217111 8 C s 250 0.177377 10 O py Vector 32 Occ=2.000000D+00 E=-4.633424D-01 MO Center= 2.5D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.172087 8 C s Vector 33 Occ=2.000000D+00 E=-4.484750D-01 MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221286 5 C px 94 0.210400 4 C px 127 -0.182728 5 C px Vector 34 Occ=2.000000D+00 E=-4.303142D-01 MO Center= -7.6D-01, 6.8D-01, 5.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203805 1 O pz 13 0.164365 1 O pz Vector 35 Occ=2.000000D+00 E=-4.178246D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.358907 4 C s 159 -0.336863 6 C s 222 -0.248668 9 O pz 251 0.228220 10 O pz 226 -0.224065 9 O pz 255 0.214357 10 O pz 130 -0.206881 5 C s 218 -0.166425 9 O pz 155 -0.154810 6 C s 247 0.152467 10 O pz Vector 36 Occ=2.000000D+00 E=-3.997734D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.204147 11 N pz 284 0.198205 11 N pz 221 0.195742 9 O py 225 0.188890 9 O py 283 0.156624 11 N py 281 -0.153601 11 N s Vector 37 Occ=2.000000D+00 E=-3.882633D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286730 3 O px 7 0.260928 1 O px 11 0.255812 1 O px 69 -0.251357 3 O px 61 -0.191655 3 O px 3 0.175503 1 O px Vector 38 Occ=2.000000D+00 E=-3.625399D-01 MO Center= 8.9D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.221564 9 O py 225 0.219141 9 O py 281 0.185457 11 N s 155 0.169395 6 C s 280 -0.165008 11 N pz 284 -0.162847 11 N pz 279 -0.159601 11 N py 283 -0.160328 11 N py 217 0.151345 9 O py Vector 39 Occ=2.000000D+00 E=-3.475541D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.445990 4 C s 67 -0.343504 3 O pz 71 -0.316657 3 O pz 159 -0.282233 6 C s 63 -0.233491 3 O pz 43 -0.198063 2 C s Vector 40 Occ=0.000000D+00 E=-2.272753D-02 MO Center= 3.3D+00, 4.3D-01, 4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.849523 2 C s 159 1.744253 6 C s 160 1.381069 6 C px 364 -1.187549 18 H s 130 1.130601 5 C s 374 -1.047430 19 H s 198 0.865702 8 C s 344 -0.774187 16 H s 334 -0.703637 15 H s 101 -0.671558 4 C s Vector 41 Occ=0.000000D+00 E=-3.273004D-03 MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.438169 4 C s 344 -2.288481 16 H s 198 2.225291 8 C s 314 -1.670833 13 H s 159 -1.387488 6 C s 364 1.222628 18 H s 178 1.125097 7 H s 133 -0.855314 5 C pz 161 0.847661 6 C py 103 0.601751 4 C py Vector 42 Occ=0.000000D+00 E= 5.694561D-03 MO Center= 1.5D+00, 7.5D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.466843 8 C s 334 2.344048 15 H s 161 1.783631 6 C py 130 -1.742875 5 C s 354 -1.436735 17 H s 131 -1.409914 5 C px 133 -1.407716 5 C pz 159 -1.381319 6 C s 43 -1.368056 2 C s 344 -1.311224 16 H s Vector 43 Occ=0.000000D+00 E= 8.063208D-03 MO Center= 6.8D-01, 1.6D-01, -1.6D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.037245 8 C s 178 2.941084 7 H s 374 -1.911918 19 H s 43 -1.873934 2 C s 162 -1.643526 6 C pz 130 1.270456 5 C s 200 -1.213925 8 C py 324 1.103528 14 H s 314 0.974062 13 H s 159 0.957176 6 C s Vector 44 Occ=0.000000D+00 E= 1.929922D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.142801 4 C s 354 2.089614 17 H s 314 -1.857457 13 H s 159 -1.216445 6 C s 198 -1.208229 8 C s 199 -0.996515 8 C px 103 0.798758 4 C py 324 -0.779364 14 H s 43 0.765243 2 C s 131 0.750990 5 C px Vector 45 Occ=0.000000D+00 E= 3.239459D-02 MO Center= -4.5D-01, 8.2D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.120631 6 C s 101 -6.650405 4 C s 198 -5.633177 8 C s 130 5.595483 5 C s 324 3.879161 14 H s 314 -3.095295 13 H s 103 3.006001 4 C py 344 -2.904411 16 H s 374 2.316005 19 H s 131 -2.199751 5 C px Vector 46 Occ=0.000000D+00 E= 3.324605D-02 MO Center= 1.1D+00, 2.4D-01, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.652962 4 C s 159 -5.090818 6 C s 178 4.081269 7 H s 160 3.555306 6 C px 344 3.065972 16 H s 314 -2.548922 13 H s 133 2.124080 5 C pz 364 -2.125467 18 H s 43 -1.902575 2 C s 130 -1.880610 5 C s Vector 47 Occ=0.000000D+00 E= 3.629172D-02 MO Center= 8.4D-01, 4.9D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.712354 4 C s 198 -5.429074 8 C s 43 -3.826119 2 C s 314 3.434381 13 H s 334 3.304332 15 H s 324 -2.703382 14 H s 344 -2.670208 16 H s 130 2.577723 5 C s 103 -2.510041 4 C py 354 2.360486 17 H s Vector 48 Occ=0.000000D+00 E= 4.708671D-02 MO Center= -1.0D-01, -7.1D-02, 2.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.571553 2 C s 198 6.242480 8 C s 130 -5.463640 5 C s 101 -5.015041 4 C s 334 4.660790 15 H s 324 4.518047 14 H s 103 3.162156 4 C py 304 -3.097297 12 H s 344 -3.075949 16 H s 161 2.888422 6 C py Vector 49 Occ=0.000000D+00 E= 4.953281D-02 MO Center= -6.6D-01, 5.4D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.978003 4 C s 178 -4.225411 7 H s 131 3.253368 5 C px 162 3.155103 6 C pz 344 -3.158376 16 H s 132 -3.022445 5 C py 334 2.817690 15 H s 102 1.954878 4 C px 133 -1.661478 5 C pz 200 -1.598405 8 C py Vector 50 Occ=0.000000D+00 E= 5.492542D-02 MO Center= -2.6D-01, 5.5D-01, 2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.456762 2 C s 198 -3.619022 8 C s 285 3.382608 11 N s 334 3.180242 15 H s 160 -2.899093 6 C px 178 -2.676902 7 H s 200 -2.381810 8 C py 131 2.338374 5 C px 324 2.272953 14 H s 132 -2.231345 5 C py Vector 51 Occ=0.000000D+00 E= 6.713593D-02 MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.493086 8 C s 43 -5.623259 2 C s 178 -4.480349 7 H s 159 -3.818474 6 C s 101 3.638378 4 C s 314 -3.549042 13 H s 161 3.477452 6 C py 130 -3.449787 5 C s 334 3.200396 15 H s 364 3.140223 18 H s Vector 52 Occ=0.000000D+00 E= 7.890058D-02 MO Center= 6.7D-01, -1.9D-01, -2.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.526306 11 N s 101 -5.337861 4 C s 131 -3.962622 5 C px 160 -3.479348 6 C px 178 3.028528 7 H s 198 -2.855882 8 C s 324 -2.815328 14 H s 374 2.083977 19 H s 200 -2.005331 8 C py 130 -1.941717 5 C s Vector 53 Occ=0.000000D+00 E= 8.281900D-02 MO Center= -1.1D+00, 3.1D-01, 4.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.100022 4 C s 43 -11.140445 2 C s 130 4.081654 5 C s 46 3.563981 2 C pz 104 3.325571 4 C pz 162 3.241734 6 C pz 160 -3.199481 6 C px 200 -3.203291 8 C py 45 3.138507 2 C py 285 2.710256 11 N s Vector 54 Occ=0.000000D+00 E= 9.087260D-02 MO Center= 7.3D-02, -1.5D-01, -5.9D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.534791 4 C s 159 -8.366967 6 C s 43 -7.624022 2 C s 160 -7.473838 6 C px 285 6.312674 11 N s 324 3.918991 14 H s 178 3.857547 7 H s 130 -3.050348 5 C s 198 -2.848974 8 C s 314 -2.754586 13 H s Vector 55 Occ=0.000000D+00 E= 9.475755D-02 MO Center= 1.3D-01, -2.4D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.984774 8 C s 43 9.214906 2 C s 130 -8.173217 5 C s 161 7.922041 6 C py 101 -6.854526 4 C s 104 -5.392059 4 C pz 200 3.715093 8 C py 159 -3.449957 6 C s 199 3.132804 8 C px 324 -2.839569 14 H s Vector 56 Occ=0.000000D+00 E= 9.944662D-02 MO Center= -4.9D-02, 2.6D-01, 2.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.613159 6 C s 101 6.434784 4 C s 43 4.282013 2 C s 130 -3.938952 5 C s 161 -3.665625 6 C py 131 3.152340 5 C px 102 3.130899 4 C px 200 2.787909 8 C py 72 -2.678023 3 O s 44 1.757569 2 C px Vector 57 Occ=0.000000D+00 E= 1.040965D-01 MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.655697 4 C s 159 -9.568686 6 C s 131 8.146372 5 C px 162 5.531371 6 C pz 102 4.582459 4 C px 43 -3.873511 2 C s 201 -3.664336 8 C pz 161 -3.592280 6 C py 46 3.152825 2 C pz 178 -2.538096 7 H s Vector 58 Occ=0.000000D+00 E= 1.097071D-01 MO Center= 5.8D-01, 2.3D-01, -8.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.090943 6 C s 130 15.472481 5 C s 198 -14.242800 8 C s 101 -11.384219 4 C s 160 7.916432 6 C px 285 -7.231794 11 N s 162 -5.506055 6 C pz 199 -5.062188 8 C px 102 -4.675601 4 C px 200 -4.214234 8 C py Vector 59 Occ=0.000000D+00 E= 1.184554D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.117444 8 C s 43 10.783249 2 C s 161 4.519154 6 C py 314 -4.210437 13 H s 101 -4.035707 4 C s 132 3.916696 5 C py 133 -3.689739 5 C pz 334 -3.655911 15 H s 344 -3.629739 16 H s 200 3.253720 8 C py Vector 60 Occ=0.000000D+00 E= 1.235491D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.999356 4 C s 159 -15.865255 6 C s 131 8.634091 5 C px 178 7.579676 7 H s 130 -7.032490 5 C s 43 -4.832222 2 C s 162 -3.548780 6 C pz 102 3.398964 4 C px 304 2.560495 12 H s 133 2.430367 5 C pz Vector 61 Occ=0.000000D+00 E= 1.304144D-01 MO Center= 5.6D-01, 4.2D-02, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.479285 8 C s 43 17.136941 2 C s 104 -8.552133 4 C pz 161 -8.176177 6 C py 159 7.591910 6 C s 131 7.131080 5 C px 101 -5.813960 4 C s 178 -5.762469 7 H s 130 5.367186 5 C s 133 4.996567 5 C pz Vector 62 Occ=0.000000D+00 E= 1.354505D-01 MO Center= -6.5D-01, 9.1D-01, 3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.793262 8 C s 130 -7.807079 5 C s 178 6.484119 7 H s 101 -5.650045 4 C s 132 5.547414 5 C py 159 -5.170411 6 C s 161 5.173296 6 C py 334 -4.773793 15 H s 43 4.600306 2 C s 102 4.181272 4 C px Vector 63 Occ=0.000000D+00 E= 1.398451D-01 MO Center= 5.9D-02, 6.8D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.653119 8 C s 159 24.987593 6 C s 130 19.182331 5 C s 101 -17.426736 4 C s 161 -10.958601 6 C py 162 -9.325943 6 C pz 131 -8.292770 5 C px 285 -7.155651 11 N s 133 6.817673 5 C pz 199 -6.820240 8 C px Vector 64 Occ=0.000000D+00 E= 1.438440D-01 MO Center= 4.6D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.324028 8 C s 101 21.319522 4 C s 159 -18.212651 6 C s 43 -16.440276 2 C s 130 -11.380328 5 C s 161 7.889186 6 C py 46 6.633689 2 C pz 200 6.567387 8 C py 104 5.434947 4 C pz 344 5.299631 16 H s Vector 65 Occ=0.000000D+00 E= 1.476990D-01 MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.442799 14 H s 103 8.152732 4 C py 101 -7.703414 4 C s 130 -5.711805 5 C s 314 -4.591562 13 H s 43 4.040927 2 C s 199 4.034927 8 C px 344 3.946013 16 H s 162 -3.435909 6 C pz 133 3.223834 5 C pz Vector 66 Occ=0.000000D+00 E= 1.510867D-01 MO Center= 1.0D+00, 9.0D-01, -1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.140304 4 C s 178 -8.006945 7 H s 162 7.679096 6 C pz 43 -7.604692 2 C s 132 -6.616793 5 C py 103 6.276316 4 C py 160 6.087327 6 C px 285 -5.537275 11 N s 133 -5.136422 5 C pz 314 -4.889853 13 H s Vector 67 Occ=0.000000D+00 E= 1.617555D-01 MO Center= -1.6D-03, 2.3D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.232755 4 C s 198 8.537343 8 C s 344 7.756134 16 H s 324 -6.995623 14 H s 132 6.933931 5 C py 159 -5.970854 6 C s 133 5.331439 5 C pz 334 -5.078498 15 H s 160 4.949831 6 C px 43 -4.355078 2 C s Vector 68 Occ=0.000000D+00 E= 1.654016D-01 MO Center= -1.7D-01, 4.0D-01, -2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.730617 2 C s 198 -15.556771 8 C s 102 12.522682 4 C px 161 -9.336282 6 C py 159 -8.935072 6 C s 160 8.729024 6 C px 131 7.485571 5 C px 46 -7.019328 2 C pz 133 6.054664 5 C pz 130 -5.649963 5 C s Vector 69 Occ=0.000000D+00 E= 1.681939D-01 MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.568177 4 C s 159 -18.177445 6 C s 43 -16.018317 2 C s 131 7.468384 5 C px 161 -5.877020 6 C py 102 5.622270 4 C px 198 -5.548326 8 C s 104 4.932148 4 C pz 133 4.252998 5 C pz 46 3.773887 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741732D-01 MO Center= 2.1D-01, 8.3D-01, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.598629 2 C s 130 -24.016416 5 C s 159 -21.002718 6 C s 198 15.109456 8 C s 131 9.042469 5 C px 102 8.431647 4 C px 334 6.870097 15 H s 132 -6.248791 5 C py 324 5.438972 14 H s 103 5.370639 4 C py Vector 71 Occ=0.000000D+00 E= 1.814620D-01 MO Center= 9.5D-01, 1.6D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.056948 4 C s 43 -19.059890 2 C s 159 -14.465446 6 C s 132 -9.581528 5 C py 104 8.035504 4 C pz 103 7.136665 4 C py 131 6.254969 5 C px 162 5.981359 6 C pz 334 4.908651 15 H s 161 4.477013 6 C py Vector 72 Occ=0.000000D+00 E= 1.984667D-01 MO Center= 1.9D+00, 6.3D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.461209 4 C s 159 -24.106150 6 C s 131 13.494421 5 C px 130 -11.047926 5 C s 102 9.351275 4 C px 198 6.233336 8 C s 178 6.193727 7 H s 133 3.865453 5 C pz 334 -3.774533 15 H s 132 -2.881449 5 C py Vector 73 Occ=0.000000D+00 E= 2.028392D-01 MO Center= 1.1D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.871044 4 C s 159 -33.216964 6 C s 198 19.972231 8 C s 130 -18.230547 5 C s 131 15.510922 5 C px 162 12.266018 6 C pz 43 -9.556561 2 C s 102 9.029957 4 C px 285 6.981147 11 N s 178 -6.585112 7 H s Vector 74 Occ=0.000000D+00 E= 2.130401D-01 MO Center= 1.0D+00, 9.9D-03, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.927068 4 C s 43 -28.186107 2 C s 198 -27.420439 8 C s 130 12.325513 5 C s 132 -10.335999 5 C py 161 -10.223202 6 C py 285 9.002467 11 N s 162 8.706271 6 C pz 104 8.527201 4 C pz 131 8.194589 5 C px Vector 75 Occ=0.000000D+00 E= 2.187300D-01 MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.697323 8 C s 101 13.751275 4 C s 285 -9.098955 11 N s 160 7.459509 6 C px 162 7.344700 6 C pz 178 -7.209164 7 H s 43 -7.141882 2 C s 155 6.288982 6 C s 200 5.085646 8 C py 159 -4.449112 6 C s Vector 76 Occ=0.000000D+00 E= 2.264136D-01 MO Center= 3.3D-01, 8.9D-02, 1.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.502264 2 C s 159 -6.575294 6 C s 161 -6.405997 6 C py 101 6.352890 4 C s 198 -6.034771 8 C s 131 4.415907 5 C px 102 4.188701 4 C px 162 -4.150960 6 C pz 14 -4.020671 1 O s 130 -4.005026 5 C s Vector 77 Occ=0.000000D+00 E= 2.337326D-01 MO Center= -2.8D-01, -6.7D-01, 4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.125310 8 C s 130 -10.827536 5 C s 159 -9.013719 6 C s 161 7.708110 6 C py 43 5.566841 2 C s 133 -4.677168 5 C pz 194 -3.726016 8 C s 160 3.464151 6 C px 200 3.297616 8 C py 126 2.617965 5 C s Vector 78 Occ=0.000000D+00 E= 2.420641D-01 MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.674813 4 C s 43 13.706373 2 C s 198 10.032096 8 C s 104 -8.336899 4 C pz 130 -8.023385 5 C s 132 7.021515 5 C py 133 6.233062 5 C pz 334 -4.546949 15 H s 343 3.829401 16 H s 344 3.807156 16 H s Vector 79 Occ=0.000000D+00 E= 2.453369D-01 MO Center= -3.4D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.454682 2 C s 101 -11.652728 4 C s 159 5.412937 6 C s 39 5.199858 2 C s 285 5.142630 11 N s 198 -4.891393 8 C s 14 -4.632902 1 O s 194 -4.570461 8 C s 46 -3.127861 2 C pz 227 2.883370 9 O s Vector 80 Occ=0.000000D+00 E= 2.547492D-01 MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.494036 8 C s 43 -11.862092 2 C s 161 8.297618 6 C py 285 -5.421706 11 N s 101 4.695033 4 C s 103 4.711249 4 C py 133 -4.464154 5 C pz 131 -3.948164 5 C px 104 3.725206 4 C pz 160 3.655693 6 C px Vector 81 Occ=0.000000D+00 E= 2.621473D-01 MO Center= 9.5D-02, 1.0D+00, -1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.974956 2 C s 101 -14.465976 4 C s 130 -10.447702 5 C s 131 9.965891 5 C px 104 -9.343471 4 C pz 46 -7.691104 2 C pz 344 -6.563429 16 H s 102 6.359129 4 C px 14 -5.951714 1 O s 44 5.844384 2 C px Vector 82 Occ=0.000000D+00 E= 2.654103D-01 MO Center= 2.7D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.334739 6 C s 130 14.207475 5 C s 101 -12.871121 4 C s 198 -10.865098 8 C s 285 -9.382988 11 N s 103 7.616332 4 C py 126 -5.432680 5 C s 132 -5.407515 5 C py 43 5.057422 2 C s 178 -5.072639 7 H s Vector 83 Occ=0.000000D+00 E= 2.728779D-01 MO Center= 9.1D-01, -7.3D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.602952 6 C s 285 -9.925116 11 N s 101 -8.952086 4 C s 178 -6.124261 7 H s 131 -6.077885 5 C px 130 5.878019 5 C s 160 5.820738 6 C px 198 4.678876 8 C s 133 -4.195337 5 C pz 161 3.947937 6 C py Vector 84 Occ=0.000000D+00 E= 2.826385D-01 MO Center= 3.0D-01, -6.8D-01, 9.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.470897 4 C s 159 -25.397066 6 C s 43 -19.251564 2 C s 198 16.363308 8 C s 130 -11.472256 5 C s 162 9.147703 6 C pz 104 8.827804 4 C pz 161 8.802910 6 C py 285 7.008468 11 N s 131 6.257253 5 C px Vector 85 Occ=0.000000D+00 E= 2.905782D-01 MO Center= 3.3D-01, -2.5D-01, -3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.409138 8 C s 159 -23.281317 6 C s 130 -18.772869 5 C s 101 18.264808 4 C s 285 13.929970 11 N s 162 12.211987 6 C pz 160 -10.277959 6 C px 43 -8.348669 2 C s 161 7.921408 6 C py 178 -7.657970 7 H s Vector 86 Occ=0.000000D+00 E= 2.946629D-01 MO Center= -3.5D-01, 9.0D-02, 3.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.509228 4 C s 159 -34.689841 6 C s 198 22.783289 8 C s 130 -18.569209 5 C s 43 -12.419340 2 C s 285 7.021861 11 N s 131 6.860638 5 C px 200 6.343528 8 C py 102 5.629582 4 C px 104 4.649796 4 C pz Vector 87 Occ=0.000000D+00 E= 3.011959D-01 MO Center= -2.4D-01, -4.3D-01, -8.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.828988 4 C s 43 -13.212762 2 C s 160 -8.147463 6 C px 103 7.535751 4 C py 285 7.198685 11 N s 198 -6.470935 8 C s 324 6.074736 14 H s 132 -5.815176 5 C py 159 -5.380703 6 C s 162 5.339628 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077114D-01 MO Center= 3.9D-01, -9.8D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.698105 11 N s 198 -4.805667 8 C s 131 -4.246909 5 C px 200 -4.262793 8 C py 353 -3.863931 17 H s 103 -3.245378 4 C py 101 -3.046937 4 C s 363 -3.060346 18 H s 159 2.940585 6 C s 43 2.683286 2 C s Vector 89 Occ=0.000000D+00 E= 3.112222D-01 MO Center= -2.3D-01, -7.2D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.956851 4 C s 159 -11.974619 6 C s 198 11.203653 8 C s 160 6.544588 6 C px 285 -6.418522 11 N s 43 -6.222784 2 C s 161 6.106550 6 C py 103 -5.707510 4 C py 130 -5.314137 5 C s 303 5.058382 12 H s Vector 90 Occ=0.000000D+00 E= 3.158976D-01 MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.971275 4 C s 159 -8.985725 6 C s 43 -8.627267 2 C s 160 7.018172 6 C px 198 4.655166 8 C s 130 -4.523185 5 C s 14 3.815285 1 O s 324 -3.743122 14 H s 39 -3.673820 2 C s 304 3.596372 12 H s Vector 91 Occ=0.000000D+00 E= 3.229540D-01 MO Center= -3.0D-01, -2.8D-01, -5.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.149581 4 C s 162 8.308385 6 C pz 198 -7.640484 8 C s 159 -6.862871 6 C s 43 -6.425681 2 C s 161 -4.499290 6 C py 324 -4.499567 14 H s 178 -4.128325 7 H s 103 -3.960148 4 C py 256 3.922333 10 O s Vector 92 Occ=0.000000D+00 E= 3.285748D-01 MO Center= -3.2D-01, 2.3D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.708785 4 C s 43 -24.291702 2 C s 159 -14.881052 6 C s 162 9.494282 6 C pz 160 -8.182268 6 C px 198 7.113042 8 C s 303 6.958684 12 H s 131 6.130253 5 C px 104 5.338342 4 C pz 14 -4.477885 1 O s Vector 93 Occ=0.000000D+00 E= 3.318103D-01 MO Center= -5.1D-02, 9.7D-01, 5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.639567 4 C s 43 -10.056317 2 C s 162 -6.832504 6 C pz 178 5.743582 7 H s 130 5.274149 5 C s 256 -5.109528 10 O s 103 -4.595382 4 C py 39 -4.529036 2 C s 159 -4.495285 6 C s 160 4.077597 6 C px Vector 94 Occ=0.000000D+00 E= 3.410746D-01 MO Center= -8.1D-01, -5.8D-01, 6.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.482979 8 C s 43 -9.016586 2 C s 161 8.561365 6 C py 103 8.401325 4 C py 102 -6.685364 4 C px 314 -6.707134 13 H s 160 -4.444914 6 C px 201 4.203198 8 C pz 131 -4.062941 5 C px 130 -4.029178 5 C s Vector 95 Occ=0.000000D+00 E= 3.422622D-01 MO Center= -7.4D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.621540 4 C s 159 -18.252623 6 C s 198 16.930650 8 C s 130 -9.320265 5 C s 160 8.078280 6 C px 285 -7.132922 11 N s 161 4.964208 6 C py 102 4.533710 4 C px 256 -4.052499 10 O s 162 3.494260 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565741D-01 MO Center= -8.1D-01, 9.1D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.296509 11 N s 43 7.831261 2 C s 178 6.158474 7 H s 101 5.783811 4 C s 162 -5.743892 6 C pz 46 -5.457591 2 C pz 102 5.271974 4 C px 131 5.286368 5 C px 160 -4.943201 6 C px 159 -4.839010 6 C s Vector 97 Occ=0.000000D+00 E= 3.655822D-01 MO Center= -8.9D-01, 5.5D-01, 9.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.098423 2 C s 101 -13.059528 4 C s 285 13.050004 11 N s 130 -6.202903 5 C s 160 -5.379526 6 C px 104 -5.219370 4 C pz 103 4.279628 4 C py 303 3.750038 12 H s 353 -3.475599 17 H s 72 -3.236748 3 O s Vector 98 Occ=0.000000D+00 E= 3.773590D-01 MO Center= -5.9D-02, 8.4D-01, 5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.120449 5 C s 198 -26.111804 8 C s 159 23.434125 6 C s 43 -17.523340 2 C s 101 16.123369 4 C s 161 -9.341336 6 C py 285 -8.277252 11 N s 178 -6.664130 7 H s 177 -6.394430 7 H s 46 6.271095 2 C pz Vector 99 Occ=0.000000D+00 E= 3.839986D-01 MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.011582 2 C s 130 -14.170452 5 C s 159 -12.122671 6 C s 198 7.869940 8 C s 72 -7.094543 3 O s 102 5.497044 4 C px 46 -5.124356 2 C pz 131 4.828840 5 C px 285 -4.821757 11 N s 324 4.433353 14 H s Vector 100 Occ=0.000000D+00 E= 3.932038D-01 MO Center= 6.4D-01, -6.3D-01, -8.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.303634 4 C s 159 -25.888568 6 C s 256 14.719699 10 O s 198 -13.646927 8 C s 131 12.794099 5 C px 102 10.661788 4 C px 285 10.098017 11 N s 162 9.362968 6 C pz 132 -8.246699 5 C py 130 -7.955108 5 C s Vector 101 Occ=0.000000D+00 E= 4.031131D-01 MO Center= -5.3D-01, -6.6D-01, -5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.941511 4 C s 159 -17.002699 6 C s 285 10.440634 11 N s 130 -10.307147 5 C s 162 8.757718 6 C pz 256 8.066364 10 O s 43 -7.181436 2 C s 132 -6.845494 5 C py 131 6.409801 5 C px 103 5.773336 4 C py Vector 102 Occ=0.000000D+00 E= 4.140880D-01 MO Center= -1.7D-02, -2.8D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.525733 4 C s 159 -21.630166 6 C s 198 -15.690078 8 C s 285 14.484787 11 N s 131 11.640279 5 C px 102 10.291653 4 C px 14 -9.281949 1 O s 43 9.195326 2 C s 161 -8.939956 6 C py 130 -7.096653 5 C s Vector 103 Occ=0.000000D+00 E= 4.215949D-01 MO Center= -4.5D-01, -1.8D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.000621 2 C s 101 -22.831725 4 C s 14 -14.595662 1 O s 303 8.745076 12 H s 159 7.675771 6 C s 39 7.488998 2 C s 227 -5.121913 9 O s 285 -4.466314 11 N s 45 -4.344273 2 C py 46 -3.916109 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350607D-01 MO Center= -2.0D-01, 2.6D-01, 6.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.845881 4 C s 159 -11.345924 6 C s 14 -5.946519 1 O s 102 4.911199 4 C px 126 -4.715455 5 C s 130 -4.735074 5 C s 132 -4.587609 5 C py 285 4.462815 11 N s 131 4.436023 5 C px 256 -3.070085 10 O s Vector 105 Occ=0.000000D+00 E= 4.498278D-01 MO Center= 1.8D-01, -4.8D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.013711 4 C s 285 8.369594 11 N s 256 -5.915534 10 O s 198 5.372165 8 C s 162 5.016308 6 C pz 159 -4.888126 6 C s 39 4.766606 2 C s 160 -4.743061 6 C px 43 -4.447044 2 C s 303 -4.436245 12 H s Vector 106 Occ=0.000000D+00 E= 4.651463D-01 MO Center= -5.2D-01, 4.9D-02, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.887197 2 C s 14 -8.099888 1 O s 198 -8.131705 8 C s 285 -6.558530 11 N s 39 6.134216 2 C s 103 5.808276 4 C py 227 5.623994 9 O s 132 -5.375365 5 C py 101 -5.141442 4 C s 160 4.682064 6 C px Vector 107 Occ=0.000000D+00 E= 4.704454D-01 MO Center= -1.7D-01, 3.1D-01, -3.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 34.057426 8 C s 159 -22.929123 6 C s 130 -20.708205 5 C s 101 12.134190 4 C s 97 10.404558 4 C s 200 8.298481 8 C py 161 7.647432 6 C py 227 -6.702718 9 O s 194 5.685447 8 C s 43 5.508273 2 C s Vector 108 Occ=0.000000D+00 E= 4.762975D-01 MO Center= 9.5D-01, 1.7D-01, -5.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.746344 8 C s 256 -5.898608 10 O s 194 5.462213 8 C s 126 4.749007 5 C s 155 4.763452 6 C s 200 3.739671 8 C py 161 3.591418 6 C py 227 -3.543295 9 O s 353 3.406902 17 H s 285 -3.287221 11 N s Vector 109 Occ=0.000000D+00 E= 4.957247D-01 MO Center= -8.2D-01, 9.1D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.627326 3 O s 39 -5.636556 2 C s 43 -5.595634 2 C s 155 4.417673 6 C s 133 -4.357075 5 C pz 103 4.318733 4 C py 101 -4.188802 4 C s 194 -3.480008 8 C s 41 -3.434372 2 C py 344 -3.279390 16 H s Vector 110 Occ=0.000000D+00 E= 5.042831D-01 MO Center= -1.4D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.874145 2 C s 155 9.085173 6 C s 194 -7.056155 8 C s 133 -5.817155 5 C pz 39 5.522860 2 C s 14 -5.080916 1 O s 344 -4.339891 16 H s 72 -3.965473 3 O s 131 3.695163 5 C px 159 -3.497579 6 C s center of mass -------------- x = -0.04527407 y = -0.02267856 z = 0.03808587 moments of inertia (a.u.) ------------------ 1479.956908631686 515.797743789522 420.588056626824 515.797743789522 1522.366225279922 -315.176083856415 420.588056626824 -315.176083856415 2187.660512382499 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.104110 -0.184390 -0.184390 2.472889 1 0 1 0 0.110271 -0.577242 -0.577242 1.264754 1 0 0 1 -1.015422 -0.141529 -0.141529 -0.732364 2 2 0 0 -40.084522 -326.640460 -326.640460 613.196399 2 1 1 0 3.666968 132.504305 132.504305 -261.341642 2 1 0 1 5.549481 108.886016 108.886016 -212.222551 2 0 2 0 -54.017589 -306.222801 -306.222801 558.428014 2 0 1 1 -6.542125 -78.323438 -78.323438 150.104751 2 0 0 2 -46.783045 -134.723453 -134.723453 222.663861 Line search: step= 1.00 grad=-5.3D-07 hess=-3.4D-08 energy= -551.617633 mode=accept new step= 1.00 predicted energy= -551.617633 -------- Step 23 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.71753709 0.13581952 1.45966381 2 C 6.0000 -1.51992169 1.24971731 0.74646514 3 O 8.0000 -1.64711992 2.33452086 1.23854990 4 C 6.0000 -1.07881646 1.05680836 -0.69571313 5 C 6.0000 0.44992113 1.00617210 -0.79358953 6 C 6.0000 1.12991781 -0.10177147 0.02636332 7 H 1.0000 0.87677844 0.02751777 1.08036812 8 C 6.0000 0.57175493 -1.46263490 -0.39632222 9 O 8.0000 -0.52664104 -1.84461441 -0.07380706 10 O 8.0000 1.36325198 -2.17741479 -1.17511343 11 N 7.0000 2.57231167 -0.07749916 -0.21838352 12 H 1.0000 -1.48013749 -0.65600108 0.94087351 13 H 1.0000 -1.43141847 1.92053585 -1.25299216 14 H 1.0000 -1.52347531 0.15916700 -1.12081056 15 H 1.0000 0.85111976 1.95883816 -0.44292445 16 H 1.0000 0.74128261 0.89085995 -1.83990101 17 H 1.0000 2.19678138 -1.67034343 -1.24954808 18 H 1.0000 3.09646338 -0.33878992 0.60684021 19 H 1.0000 2.88225488 0.84375111 -0.49833854 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 573.1656454532 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.4728891992 1.2647540765 -0.7323639393 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20398E-06 Largest S eigenvalue : 6.20398E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.20D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 1219.2 Time prior to 1st pass: 1219.2 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176327393 -1.12D+03 5.84D-08 1.51D-09 1225.1 d= 0,ls=0.0,diis 2 -551.6176327393 -1.89D-11 5.79D-08 1.60D-09 1231.0 Total DFT energy = -551.617632739283 One electron energy = -1889.455030487835 Coulomb energy = 836.337882945501 Exchange-Corr. energy = -71.666130650192 Nuclear repulsion energy = 573.165645453244 Numeric. integr. density = 78.000035731298 Total iterative time = 11.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056992D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264176D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397369 10 O s 219 0.250844 9 O s 252 0.245242 10 O s 190 0.228677 8 C s Vector 12 Occ=2.000000D+00 E=-1.226667D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390465 1 O s 64 0.263207 3 O s 10 0.234752 1 O s 35 0.233317 2 C s 68 0.154689 3 O s Vector 13 Occ=2.000000D+00 E=-1.175093D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403895 9 O s 248 -0.307671 10 O s 223 0.298135 9 O s 252 -0.200842 10 O s Vector 14 Occ=2.000000D+00 E=-1.138880D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395064 3 O s 6 -0.330104 1 O s 68 0.271148 3 O s 10 -0.214349 1 O s Vector 15 Occ=2.000000D+00 E=-1.053159D+00 MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419102 11 N s 281 0.227517 11 N s 151 0.223572 6 C s Vector 16 Occ=2.000000D+00 E=-9.240716D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304922 5 C s 93 0.265805 4 C s 277 -0.173925 11 N s Vector 17 Occ=2.000000D+00 E=-8.335744D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288353 6 C s 93 0.263474 4 C s 190 -0.162195 8 C s 277 0.162182 11 N s Vector 18 Occ=2.000000D+00 E=-7.588333D-01 MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298226 5 C s 190 -0.204196 8 C s 93 -0.167304 4 C s 35 -0.163439 2 C s Vector 19 Occ=2.000000D+00 E=-7.218329D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.258811 10 O px 190 -0.191050 8 C s 245 0.174147 10 O px 253 0.164550 10 O px 155 0.155401 6 C s Vector 20 Occ=2.000000D+00 E=-6.957414D-01 MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285076 1 O py 35 0.250316 2 C s 4 0.191783 1 O py 12 0.175722 1 O py Vector 21 Occ=2.000000D+00 E=-6.435504D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155435 8 C s Vector 22 Occ=2.000000D+00 E=-6.231954D-01 MO Center= 1.4D+00, 4.4D-02, -4.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.167439 11 N pz 362 0.162906 18 H s Vector 23 Occ=2.000000D+00 E=-6.028821D-01 MO Center= 8.9D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181424 11 N px 152 0.167711 6 C px Vector 24 Occ=2.000000D+00 E=-5.916199D-01 MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177910 2 C s Vector 25 Occ=2.000000D+00 E=-5.773124D-01 MO Center= 1.5D-01, -5.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201829 9 O px 101 0.154508 4 C s 224 0.150651 9 O px Vector 26 Occ=2.000000D+00 E=-5.535129D-01 MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176834 10 O pz 191 0.173524 8 C px Vector 27 Occ=2.000000D+00 E=-5.423786D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.248260 4 C s 9 -0.185778 1 O pz 66 0.158182 3 O py 159 -0.155567 6 C s 43 -0.151835 2 C s Vector 28 Occ=2.000000D+00 E=-5.319175D-01 MO Center= -5.6D-01, 7.3D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225024 4 C s 159 -0.175519 6 C s 36 -0.162629 2 C px Vector 29 Occ=2.000000D+00 E=-5.220712D-01 MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171953 10 O py Vector 30 Occ=2.000000D+00 E=-4.940165D-01 MO Center= -3.7D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.175019 5 C s 159 0.159862 6 C s Vector 31 Occ=2.000000D+00 E=-4.792856D-01 MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.250266 6 C s 130 0.238298 5 C s 198 -0.217110 8 C s 250 0.177377 10 O py Vector 32 Occ=2.000000D+00 E=-4.633424D-01 MO Center= 2.5D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.172088 8 C s Vector 33 Occ=2.000000D+00 E=-4.484750D-01 MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221286 5 C px 94 0.210400 4 C px 127 -0.182728 5 C px Vector 34 Occ=2.000000D+00 E=-4.303142D-01 MO Center= -7.6D-01, 6.8D-01, 5.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203804 1 O pz 13 0.164365 1 O pz Vector 35 Occ=2.000000D+00 E=-4.178251D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.358909 4 C s 159 -0.336863 6 C s 222 -0.248670 9 O pz 251 0.228220 10 O pz 226 -0.224067 9 O pz 255 0.214357 10 O pz 130 -0.206880 5 C s 218 -0.166426 9 O pz 155 -0.154811 6 C s 247 0.152466 10 O pz Vector 36 Occ=2.000000D+00 E=-3.997738D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.204144 11 N pz 284 0.198202 11 N pz 221 0.195747 9 O py 225 0.188894 9 O py 283 0.156621 11 N py 281 -0.153598 11 N s Vector 37 Occ=2.000000D+00 E=-3.882632D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286730 3 O px 7 0.260928 1 O px 11 0.255812 1 O px 69 -0.251357 3 O px 61 -0.191655 3 O px 3 0.175502 1 O px Vector 38 Occ=2.000000D+00 E=-3.625402D-01 MO Center= 8.9D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.221560 9 O py 225 0.219137 9 O py 281 0.185459 11 N s 155 0.169395 6 C s 280 -0.165011 11 N pz 284 -0.162850 11 N pz 279 -0.159603 11 N py 283 -0.160331 11 N py 217 0.151342 9 O py Vector 39 Occ=2.000000D+00 E=-3.475537D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.445992 4 C s 67 -0.343504 3 O pz 71 -0.316657 3 O pz 159 -0.282234 6 C s 63 -0.233491 3 O pz 43 -0.198063 2 C s Vector 40 Occ=0.000000D+00 E=-2.272749D-02 MO Center= 3.3D+00, 4.3D-01, 4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.849527 2 C s 159 1.744256 6 C s 160 1.381070 6 C px 364 -1.187552 18 H s 130 1.130601 5 C s 374 -1.047428 19 H s 198 0.865703 8 C s 344 -0.774183 16 H s 334 -0.703639 15 H s 101 -0.671563 4 C s Vector 41 Occ=0.000000D+00 E=-3.272960D-03 MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.438180 4 C s 344 -2.288475 16 H s 198 2.225289 8 C s 314 -1.670831 13 H s 159 -1.387493 6 C s 364 1.222627 18 H s 178 1.125101 7 H s 133 -0.855308 5 C pz 161 0.847655 6 C py 103 0.601749 4 C py Vector 42 Occ=0.000000D+00 E= 5.694593D-03 MO Center= 1.5D+00, 7.5D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.466849 8 C s 334 2.344047 15 H s 161 1.783633 6 C py 130 -1.742879 5 C s 354 -1.436722 17 H s 131 -1.409909 5 C px 133 -1.407717 5 C pz 159 -1.381328 6 C s 43 -1.368042 2 C s 344 -1.311227 16 H s Vector 43 Occ=0.000000D+00 E= 8.063193D-03 MO Center= 6.8D-01, 1.6D-01, -1.6D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.037265 8 C s 178 2.941084 7 H s 374 -1.911913 19 H s 43 -1.873939 2 C s 162 -1.643528 6 C pz 130 1.270473 5 C s 200 -1.213932 8 C py 324 1.103533 14 H s 314 0.974055 13 H s 159 0.957193 6 C s Vector 44 Occ=0.000000D+00 E= 1.929912D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.142764 4 C s 354 2.089621 17 H s 314 -1.857451 13 H s 159 -1.216412 6 C s 198 -1.208252 8 C s 199 -0.996516 8 C px 103 0.798763 4 C py 324 -0.779345 14 H s 43 0.765281 2 C s 131 0.751006 5 C px Vector 45 Occ=0.000000D+00 E= 3.239456D-02 MO Center= -4.5D-01, 8.2D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.120640 6 C s 101 -6.650414 4 C s 198 -5.633163 8 C s 130 5.595485 5 C s 324 3.879160 14 H s 314 -3.095305 13 H s 103 3.006008 4 C py 344 -2.904409 16 H s 374 2.316011 19 H s 131 -2.199752 5 C px Vector 46 Occ=0.000000D+00 E= 3.324603D-02 MO Center= 1.1D+00, 2.4D-01, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.653057 4 C s 159 -5.090813 6 C s 178 4.081260 7 H s 160 3.555296 6 C px 344 3.065940 16 H s 314 -2.548879 13 H s 133 2.124066 5 C pz 364 -2.125490 18 H s 43 -1.902647 2 C s 130 -1.880553 5 C s Vector 47 Occ=0.000000D+00 E= 3.629176D-02 MO Center= 8.4D-01, 4.9D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.712218 4 C s 198 -5.429130 8 C s 43 -3.826112 2 C s 314 3.434411 13 H s 334 3.304327 15 H s 324 -2.703370 14 H s 344 -2.670253 16 H s 130 2.577791 5 C s 103 -2.510046 4 C py 354 2.360504 17 H s Vector 48 Occ=0.000000D+00 E= 4.708668D-02 MO Center= -1.0D-01, -7.1D-02, 2.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.571519 2 C s 198 6.242434 8 C s 130 -5.463624 5 C s 101 -5.015098 4 C s 334 4.660745 15 H s 324 4.518039 14 H s 103 3.162133 4 C py 304 -3.097326 12 H s 344 -3.075893 16 H s 161 2.888401 6 C py Vector 49 Occ=0.000000D+00 E= 4.953283D-02 MO Center= -6.6D-01, 5.4D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.977905 4 C s 178 -4.225471 7 H s 131 3.253394 5 C px 162 3.155149 6 C pz 344 -3.158425 16 H s 132 -3.022506 5 C py 334 2.817808 15 H s 102 1.954910 4 C px 133 -1.661531 5 C pz 200 -1.598384 8 C py Vector 50 Occ=0.000000D+00 E= 5.492543D-02 MO Center= -2.6D-01, 5.5D-01, 2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.456777 2 C s 198 -3.619032 8 C s 285 3.382586 11 N s 334 3.180201 15 H s 160 -2.899066 6 C px 178 -2.676848 7 H s 200 -2.381804 8 C py 131 2.338345 5 C px 324 2.272938 14 H s 132 -2.231314 5 C py Vector 51 Occ=0.000000D+00 E= 6.713591D-02 MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.493118 8 C s 43 -5.623192 2 C s 178 -4.480365 7 H s 159 -3.818496 6 C s 101 3.638355 4 C s 314 -3.549050 13 H s 161 3.477459 6 C py 130 -3.449827 5 C s 334 3.200411 15 H s 364 3.140229 18 H s Vector 52 Occ=0.000000D+00 E= 7.890059D-02 MO Center= 6.7D-01, -1.9D-01, -2.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.526286 11 N s 101 -5.337943 4 C s 131 -3.962636 5 C px 160 -3.479328 6 C px 178 3.028519 7 H s 198 -2.855860 8 C s 324 -2.815329 14 H s 374 2.083968 19 H s 200 -2.005323 8 C py 130 -1.941717 5 C s Vector 53 Occ=0.000000D+00 E= 8.281900D-02 MO Center= -1.1D+00, 3.1D-01, 4.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.100036 4 C s 43 -11.140510 2 C s 130 4.081677 5 C s 46 3.564008 2 C pz 104 3.325581 4 C pz 162 3.241720 6 C pz 160 -3.199492 6 C px 200 -3.203302 8 C py 45 3.138504 2 C py 285 2.710266 11 N s Vector 54 Occ=0.000000D+00 E= 9.087261D-02 MO Center= 7.3D-02, -1.5D-01, -5.9D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.534785 4 C s 159 -8.366999 6 C s 43 -7.624005 2 C s 160 -7.473858 6 C px 285 6.312704 11 N s 324 3.919002 14 H s 178 3.857553 7 H s 130 -3.050386 5 C s 198 -2.848957 8 C s 314 -2.754591 13 H s Vector 55 Occ=0.000000D+00 E= 9.475755D-02 MO Center= 1.3D-01, -2.4D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.984791 8 C s 43 9.214938 2 C s 130 -8.173242 5 C s 161 7.922049 6 C py 101 -6.854556 4 C s 104 -5.392067 4 C pz 200 3.715100 8 C py 159 -3.449968 6 C s 199 3.132809 8 C px 324 -2.839553 14 H s Vector 56 Occ=0.000000D+00 E= 9.944663D-02 MO Center= -4.9D-02, 2.6D-01, 2.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.613232 6 C s 101 6.434912 4 C s 43 4.281969 2 C s 130 -3.938976 5 C s 161 -3.665630 6 C py 131 3.152384 5 C px 102 3.130920 4 C px 200 2.787925 8 C py 72 -2.678022 3 O s 44 1.757558 2 C px Vector 57 Occ=0.000000D+00 E= 1.040965D-01 MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.655625 4 C s 159 -9.568646 6 C s 131 8.146356 5 C px 162 5.531380 6 C pz 102 4.582449 4 C px 43 -3.873485 2 C s 201 -3.664347 8 C pz 161 -3.592270 6 C py 46 3.152810 2 C pz 178 -2.538110 7 H s Vector 58 Occ=0.000000D+00 E= 1.097071D-01 MO Center= 5.8D-01, 2.3D-01, -8.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.090899 6 C s 130 15.472458 5 C s 198 -14.242766 8 C s 101 -11.384168 4 C s 160 7.916441 6 C px 285 -7.231802 11 N s 162 -5.506061 6 C pz 199 -5.062178 8 C px 102 -4.675596 4 C px 200 -4.214218 8 C py Vector 59 Occ=0.000000D+00 E= 1.184554D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.117458 8 C s 43 10.783299 2 C s 161 4.519162 6 C py 314 -4.210413 13 H s 101 -4.035791 4 C s 132 3.916700 5 C py 133 -3.689751 5 C pz 334 -3.655904 15 H s 344 -3.629726 16 H s 200 3.253717 8 C py Vector 60 Occ=0.000000D+00 E= 1.235491D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.999261 4 C s 159 -15.865209 6 C s 131 8.634075 5 C px 178 7.579701 7 H s 130 -7.032493 5 C s 43 -4.832105 2 C s 162 -3.548812 6 C pz 102 3.398942 4 C px 304 2.560483 12 H s 133 2.430335 5 C pz Vector 61 Occ=0.000000D+00 E= 1.304144D-01 MO Center= 5.6D-01, 4.2D-02, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.479489 8 C s 43 17.136937 2 C s 104 -8.552149 4 C pz 161 -8.176243 6 C py 159 7.592108 6 C s 131 7.131036 5 C px 101 -5.814122 4 C s 178 -5.762461 7 H s 130 5.367329 5 C s 133 4.996582 5 C pz Vector 62 Occ=0.000000D+00 E= 1.354505D-01 MO Center= -6.5D-01, 9.1D-01, 3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.793113 8 C s 130 -7.806939 5 C s 178 6.484118 7 H s 101 -5.650150 4 C s 132 5.547393 5 C py 159 -5.170229 6 C s 161 5.173236 6 C py 334 -4.773754 15 H s 43 4.600291 2 C s 102 4.181215 4 C px Vector 63 Occ=0.000000D+00 E= 1.398451D-01 MO Center= 5.9D-02, 6.8D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.653128 8 C s 159 24.987646 6 C s 130 19.182374 5 C s 101 -17.426754 4 C s 161 -10.958595 6 C py 162 -9.325944 6 C pz 131 -8.292806 5 C px 285 -7.155653 11 N s 133 6.817627 5 C pz 199 -6.820209 8 C px Vector 64 Occ=0.000000D+00 E= 1.438440D-01 MO Center= 4.6D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.323897 8 C s 101 21.319592 4 C s 159 -18.212631 6 C s 43 -16.440287 2 C s 130 -11.380267 5 C s 161 7.889129 6 C py 46 6.633693 2 C pz 200 6.567363 8 C py 104 5.434925 4 C pz 344 5.299618 16 H s Vector 65 Occ=0.000000D+00 E= 1.476990D-01 MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.442829 14 H s 103 8.152760 4 C py 101 -7.703331 4 C s 130 -5.711884 5 C s 314 -4.591547 13 H s 43 4.040808 2 C s 199 4.034896 8 C px 344 3.946015 16 H s 162 -3.435894 6 C pz 133 3.223814 5 C pz Vector 66 Occ=0.000000D+00 E= 1.510867D-01 MO Center= 1.0D+00, 9.0D-01, -1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.140296 4 C s 178 -8.006960 7 H s 162 7.679103 6 C pz 43 -7.604728 2 C s 132 -6.616780 5 C py 103 6.276303 4 C py 160 6.087326 6 C px 285 -5.537283 11 N s 133 -5.136428 5 C pz 314 -4.889851 13 H s Vector 67 Occ=0.000000D+00 E= 1.617555D-01 MO Center= -1.6D-03, 2.3D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.232828 4 C s 198 8.537104 8 C s 344 7.756179 16 H s 324 -6.995633 14 H s 132 6.933914 5 C py 159 -5.970935 6 C s 133 5.331550 5 C pz 334 -5.078544 15 H s 160 4.949897 6 C px 43 -4.354843 2 C s Vector 68 Occ=0.000000D+00 E= 1.654015D-01 MO Center= -1.7D-01, 4.0D-01, -2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.730605 2 C s 198 -15.556957 8 C s 102 12.522751 4 C px 161 -9.336321 6 C py 159 -8.935069 6 C s 160 8.728972 6 C px 131 7.485638 5 C px 46 -7.019319 2 C pz 133 6.054648 5 C pz 130 -5.649914 5 C s Vector 69 Occ=0.000000D+00 E= 1.681940D-01 MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.568105 4 C s 159 -18.177347 6 C s 43 -16.018418 2 C s 131 7.468369 5 C px 161 -5.877004 6 C py 102 5.622227 4 C px 198 -5.548361 8 C s 104 4.932155 4 C pz 133 4.252973 5 C pz 46 3.773912 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741732D-01 MO Center= 2.1D-01, 8.3D-01, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.598738 2 C s 130 -24.016367 5 C s 159 -21.002610 6 C s 198 15.109373 8 C s 131 9.042427 5 C px 102 8.431633 4 C px 334 6.870047 15 H s 132 -6.248717 5 C py 324 5.438932 14 H s 103 5.370571 4 C py Vector 71 Occ=0.000000D+00 E= 1.814621D-01 MO Center= 9.5D-01, 1.6D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.057112 4 C s 43 -19.059682 2 C s 159 -14.465735 6 C s 132 -9.581601 5 C py 104 8.035473 4 C pz 103 7.136714 4 C py 131 6.255100 5 C px 162 5.981414 6 C pz 334 4.908708 15 H s 161 4.477038 6 C py Vector 72 Occ=0.000000D+00 E= 1.984668D-01 MO Center= 1.9D+00, 6.3D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.461153 4 C s 159 -24.106040 6 C s 131 13.494375 5 C px 130 -11.047824 5 C s 102 9.351239 4 C px 198 6.233227 8 C s 178 6.193737 7 H s 133 3.865457 5 C pz 334 -3.774535 15 H s 132 -2.881446 5 C py Vector 73 Occ=0.000000D+00 E= 2.028392D-01 MO Center= 1.1D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.870913 4 C s 159 -33.216972 6 C s 198 19.972377 8 C s 130 -18.230623 5 C s 131 15.510911 5 C px 162 12.265990 6 C pz 43 -9.556428 2 C s 102 9.029958 4 C px 285 6.981104 11 N s 178 -6.585100 7 H s Vector 74 Occ=0.000000D+00 E= 2.130402D-01 MO Center= 1.0D+00, 9.9D-03, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.927076 4 C s 43 -28.186197 2 C s 198 -27.420350 8 C s 130 12.325543 5 C s 132 -10.335982 5 C py 161 -10.223167 6 C py 285 9.002418 11 N s 162 8.706320 6 C pz 104 8.527198 4 C pz 131 8.194577 5 C px Vector 75 Occ=0.000000D+00 E= 2.187300D-01 MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.697379 8 C s 101 13.751262 4 C s 285 -9.098953 11 N s 160 7.459542 6 C px 162 7.344630 6 C pz 178 -7.209110 7 H s 43 -7.141743 2 C s 155 6.288963 6 C s 200 5.085670 8 C py 159 -4.449181 6 C s Vector 76 Occ=0.000000D+00 E= 2.264136D-01 MO Center= 3.3D-01, 8.9D-02, 1.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.502234 2 C s 159 -6.575485 6 C s 161 -6.405959 6 C py 101 6.353040 4 C s 198 -6.034802 8 C s 131 4.415944 5 C px 102 4.188756 4 C px 162 -4.150961 6 C pz 14 -4.020685 1 O s 130 -4.005154 5 C s Vector 77 Occ=0.000000D+00 E= 2.337325D-01 MO Center= -2.8D-01, -6.7D-01, 4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.125371 8 C s 130 -10.827609 5 C s 159 -9.013690 6 C s 161 7.708120 6 C py 43 5.566989 2 C s 133 -4.677093 5 C pz 194 -3.726051 8 C s 160 3.464147 6 C px 200 3.297637 8 C py 126 2.617970 5 C s Vector 78 Occ=0.000000D+00 E= 2.420641D-01 MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.674896 4 C s 43 13.706429 2 C s 198 10.031880 8 C s 104 -8.336922 4 C pz 130 -8.023278 5 C s 132 7.021502 5 C py 133 6.233111 5 C pz 334 -4.546952 15 H s 343 3.829416 16 H s 344 3.807166 16 H s Vector 79 Occ=0.000000D+00 E= 2.453368D-01 MO Center= -3.4D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.454688 2 C s 101 -11.652799 4 C s 159 5.413018 6 C s 39 5.199864 2 C s 285 5.142590 11 N s 198 -4.891470 8 C s 14 -4.632902 1 O s 194 -4.570465 8 C s 46 -3.127862 2 C pz 227 2.883385 9 O s Vector 80 Occ=0.000000D+00 E= 2.547491D-01 MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.494052 8 C s 43 -11.862289 2 C s 161 8.297649 6 C py 285 -5.421691 11 N s 101 4.695107 4 C s 103 4.711221 4 C py 133 -4.464121 5 C pz 131 -3.948213 5 C px 104 3.725244 4 C pz 160 3.655692 6 C px Vector 81 Occ=0.000000D+00 E= 2.621473D-01 MO Center= 9.5D-02, 1.0D+00, -1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.974860 2 C s 101 -14.465908 4 C s 130 -10.447684 5 C s 131 9.965883 5 C px 104 -9.343440 4 C pz 46 -7.691080 2 C pz 344 -6.563445 16 H s 102 6.359109 4 C px 14 -5.951704 1 O s 44 5.844378 2 C px Vector 82 Occ=0.000000D+00 E= 2.654103D-01 MO Center= 2.7D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.334801 6 C s 130 14.207506 5 C s 101 -12.871181 4 C s 198 -10.865079 8 C s 285 -9.383012 11 N s 103 7.616351 4 C py 126 -5.432674 5 C s 132 -5.407505 5 C py 43 5.057380 2 C s 178 -5.072643 7 H s Vector 83 Occ=0.000000D+00 E= 2.728779D-01 MO Center= 9.1D-01, -7.3D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.602947 6 C s 285 -9.925128 11 N s 101 -8.952057 4 C s 178 -6.124262 7 H s 131 -6.077876 5 C px 130 5.878031 5 C s 160 5.820739 6 C px 198 4.678859 8 C s 133 -4.195346 5 C pz 161 3.947944 6 C py Vector 84 Occ=0.000000D+00 E= 2.826384D-01 MO Center= 3.0D-01, -6.8D-01, 9.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.470846 4 C s 159 -25.396926 6 C s 43 -19.251567 2 C s 198 16.363096 8 C s 130 -11.472114 5 C s 162 9.147620 6 C pz 104 8.827796 4 C pz 161 8.802835 6 C py 285 7.008399 11 N s 131 6.257240 5 C px Vector 85 Occ=0.000000D+00 E= 2.905782D-01 MO Center= 3.3D-01, -2.5D-01, -3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.409329 8 C s 159 -23.281524 6 C s 130 -18.772977 5 C s 101 18.265057 4 C s 285 13.929997 11 N s 162 12.212044 6 C pz 160 -10.277965 6 C px 43 -8.348802 2 C s 161 7.921504 6 C py 178 -7.657992 7 H s Vector 86 Occ=0.000000D+00 E= 2.946628D-01 MO Center= -3.5D-01, 9.0D-02, 3.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.509223 4 C s 159 -34.689740 6 C s 198 22.783111 8 C s 130 -18.569093 5 C s 43 -12.419380 2 C s 285 7.021819 11 N s 131 6.860646 5 C px 200 6.343495 8 C py 102 5.629579 4 C px 104 4.649806 4 C pz Vector 87 Occ=0.000000D+00 E= 3.011958D-01 MO Center= -2.4D-01, -4.3D-01, -8.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.828948 4 C s 43 -13.212735 2 C s 160 -8.147520 6 C px 103 7.535707 4 C py 285 7.198696 11 N s 198 -6.470962 8 C s 324 6.074712 14 H s 132 -5.815148 5 C py 159 -5.380687 6 C s 162 5.339687 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077114D-01 MO Center= 3.9D-01, -9.8D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.698211 11 N s 198 -4.805855 8 C s 131 -4.246863 5 C px 200 -4.262856 8 C py 353 -3.863940 17 H s 103 -3.245311 4 C py 101 -3.046973 4 C s 363 -3.060375 18 H s 159 2.940676 6 C s 43 2.683308 2 C s Vector 89 Occ=0.000000D+00 E= 3.112222D-01 MO Center= -2.3D-01, -7.2D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.956946 4 C s 159 -11.974652 6 C s 198 11.203601 8 C s 160 6.544628 6 C px 285 -6.418398 11 N s 43 -6.222842 2 C s 161 6.106533 6 C py 103 -5.707584 4 C py 130 -5.314134 5 C s 303 5.058421 12 H s Vector 90 Occ=0.000000D+00 E= 3.158975D-01 MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.971467 4 C s 159 -8.985820 6 C s 43 -8.627304 2 C s 160 7.018099 6 C px 198 4.655155 8 C s 130 -4.523212 5 C s 14 3.815297 1 O s 324 -3.743148 14 H s 39 -3.673825 2 C s 304 3.596367 12 H s Vector 91 Occ=0.000000D+00 E= 3.229540D-01 MO Center= -3.0D-01, -2.8D-01, -5.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.149386 4 C s 162 8.308383 6 C pz 198 -7.640570 8 C s 159 -6.862712 6 C s 43 -6.425585 2 C s 161 -4.499321 6 C py 324 -4.499572 14 H s 178 -4.128344 7 H s 103 -3.960187 4 C py 256 3.922351 10 O s Vector 92 Occ=0.000000D+00 E= 3.285748D-01 MO Center= -3.2D-01, 2.3D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.708686 4 C s 43 -24.291628 2 C s 159 -14.880998 6 C s 162 9.494218 6 C pz 160 -8.182298 6 C px 198 7.113002 8 C s 303 6.958669 12 H s 131 6.130264 5 C px 104 5.338326 4 C pz 14 -4.477885 1 O s Vector 93 Occ=0.000000D+00 E= 3.318103D-01 MO Center= -5.1D-02, 9.7D-01, 5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.639362 4 C s 43 -10.056239 2 C s 162 -6.832542 6 C pz 178 5.743580 7 H s 130 5.274176 5 C s 256 -5.109542 10 O s 103 -4.595377 4 C py 39 -4.529052 2 C s 159 -4.495172 6 C s 160 4.077626 6 C px Vector 94 Occ=0.000000D+00 E= 3.410744D-01 MO Center= -8.1D-01, -5.8D-01, 6.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.483254 8 C s 43 -9.016678 2 C s 161 8.561462 6 C py 103 8.401384 4 C py 102 -6.685285 4 C px 314 -6.707176 13 H s 160 -4.444806 6 C px 201 4.203217 8 C pz 131 -4.062891 5 C px 130 -4.029330 5 C s Vector 95 Occ=0.000000D+00 E= 3.422621D-01 MO Center= -7.4D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.621794 4 C s 159 -18.252694 6 C s 198 16.930404 8 C s 130 -9.320196 5 C s 160 8.078346 6 C px 285 -7.132932 11 N s 161 4.964057 6 C py 102 4.533842 4 C px 256 -4.052459 10 O s 162 3.494299 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565742D-01 MO Center= -8.1D-01, 9.1D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.296474 11 N s 43 7.831261 2 C s 178 6.158490 7 H s 101 5.783781 4 C s 162 -5.743920 6 C pz 46 -5.457582 2 C pz 102 5.271968 4 C px 131 5.286355 5 C px 160 -4.943182 6 C px 159 -4.838957 6 C s Vector 97 Occ=0.000000D+00 E= 3.655821D-01 MO Center= -8.9D-01, 5.5D-01, 9.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.098455 2 C s 101 -13.059590 4 C s 285 13.049994 11 N s 130 -6.202846 5 C s 160 -5.379543 6 C px 104 -5.219372 4 C pz 103 4.279627 4 C py 303 3.750046 12 H s 353 -3.475596 17 H s 72 -3.236764 3 O s Vector 98 Occ=0.000000D+00 E= 3.773591D-01 MO Center= -5.9D-02, 8.4D-01, 5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.120503 5 C s 198 -26.111812 8 C s 159 23.434159 6 C s 43 -17.523438 2 C s 101 16.123399 4 C s 161 -9.341333 6 C py 285 -8.277256 11 N s 178 -6.664124 7 H s 177 -6.394433 7 H s 46 6.271112 2 C pz Vector 99 Occ=0.000000D+00 E= 3.839986D-01 MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.011497 2 C s 130 -14.170316 5 C s 159 -12.122563 6 C s 198 7.869866 8 C s 72 -7.094551 3 O s 102 5.497018 4 C px 46 -5.124337 2 C pz 131 4.828819 5 C px 285 -4.821784 11 N s 324 4.433339 14 H s Vector 100 Occ=0.000000D+00 E= 3.932039D-01 MO Center= 6.4D-01, -6.3D-01, -8.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.303481 4 C s 159 -25.888472 6 C s 256 14.719652 10 O s 198 -13.646921 8 C s 131 12.794071 5 C px 102 10.661761 4 C px 285 10.097974 11 N s 162 9.362920 6 C pz 132 -8.246657 5 C py 130 -7.955069 5 C s Vector 101 Occ=0.000000D+00 E= 4.031131D-01 MO Center= -5.3D-01, -6.6D-01, -5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.941788 4 C s 159 -17.002914 6 C s 285 10.440725 11 N s 130 -10.307254 5 C s 162 8.757786 6 C pz 256 8.066432 10 O s 43 -7.181445 2 C s 132 -6.845536 5 C py 131 6.409894 5 C px 103 5.773332 4 C py Vector 102 Occ=0.000000D+00 E= 4.140879D-01 MO Center= -1.7D-02, -2.8D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.525645 4 C s 159 -21.630109 6 C s 198 -15.690102 8 C s 285 14.484785 11 N s 131 11.640274 5 C px 102 10.291656 4 C px 14 -9.282012 1 O s 43 9.195438 2 C s 161 -8.939970 6 C py 130 -7.096639 5 C s Vector 103 Occ=0.000000D+00 E= 4.215948D-01 MO Center= -4.5D-01, -1.8D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.000647 2 C s 101 -22.831940 4 C s 14 -14.595623 1 O s 303 8.745068 12 H s 159 7.675882 6 C s 39 7.488990 2 C s 227 -5.121951 9 O s 285 -4.466437 11 N s 45 -4.344267 2 C py 46 -3.916106 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350606D-01 MO Center= -2.0D-01, 2.6D-01, 6.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.845774 4 C s 159 -11.345878 6 C s 14 -5.946562 1 O s 102 4.911194 4 C px 126 -4.715460 5 C s 130 -4.735073 5 C s 132 -4.587589 5 C py 285 4.462773 11 N s 131 4.435999 5 C px 256 -3.070093 10 O s Vector 105 Occ=0.000000D+00 E= 4.498277D-01 MO Center= 1.8D-01, -4.8D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.013644 4 C s 285 8.369567 11 N s 256 -5.915540 10 O s 198 5.372165 8 C s 162 5.016293 6 C pz 159 -4.888101 6 C s 39 4.766629 2 C s 160 -4.743041 6 C px 43 -4.446974 2 C s 303 -4.436235 12 H s Vector 106 Occ=0.000000D+00 E= 4.651463D-01 MO Center= -5.2D-01, 4.9D-02, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.887120 2 C s 14 -8.099852 1 O s 198 -8.132118 8 C s 285 -6.558490 11 N s 39 6.134224 2 C s 103 5.808249 4 C py 227 5.624083 9 O s 132 -5.375421 5 C py 101 -5.141538 4 C s 160 4.682027 6 C px Vector 107 Occ=0.000000D+00 E= 4.704453D-01 MO Center= -1.7D-01, 3.1D-01, -3.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 34.057456 8 C s 159 -22.929157 6 C s 130 -20.708264 5 C s 101 12.134156 4 C s 97 10.404530 4 C s 200 8.298486 8 C py 161 7.647442 6 C py 227 -6.702693 9 O s 194 5.685477 8 C s 43 5.508476 2 C s Vector 108 Occ=0.000000D+00 E= 4.762976D-01 MO Center= 9.5D-01, 1.7D-01, -5.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.746120 8 C s 256 -5.898602 10 O s 194 5.462192 8 C s 126 4.748995 5 C s 155 4.763469 6 C s 200 3.739615 8 C py 161 3.591364 6 C py 227 -3.543252 9 O s 353 3.406893 17 H s 285 -3.287186 11 N s Vector 109 Occ=0.000000D+00 E= 4.957247D-01 MO Center= -8.2D-01, 9.1D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.627328 3 O s 39 -5.636538 2 C s 43 -5.595639 2 C s 155 4.417670 6 C s 133 -4.357062 5 C pz 103 4.318734 4 C py 101 -4.188802 4 C s 194 -3.479998 8 C s 41 -3.434374 2 C py 344 -3.279385 16 H s Vector 110 Occ=0.000000D+00 E= 5.042832D-01 MO Center= -1.4D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.874171 2 C s 155 9.085158 6 C s 194 -7.056141 8 C s 133 -5.817159 5 C pz 39 5.522886 2 C s 14 -5.080934 1 O s 344 -4.339896 16 H s 72 -3.965474 3 O s 131 3.695162 5 C px 159 -3.497578 6 C s center of mass -------------- x = -0.04527407 y = -0.02267856 z = 0.03808587 moments of inertia (a.u.) ------------------ 1479.956908631686 515.797743789522 420.588056626824 515.797743789522 1522.366225279922 -315.176083856415 420.588056626824 -315.176083856415 2187.660512382499 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.104118 -0.184385 -0.184385 2.472889 1 0 1 0 0.110278 -0.577238 -0.577238 1.264754 1 0 0 1 -1.015428 -0.141532 -0.141532 -0.732364 2 2 0 0 -40.084511 -326.640455 -326.640455 613.196399 2 1 1 0 3.666918 132.504280 132.504280 -261.341642 2 1 0 1 5.549461 108.886006 108.886006 -212.222551 2 0 2 0 -54.017562 -306.222788 -306.222788 558.428014 2 0 1 1 -6.542101 -78.323426 -78.323426 150.104751 2 0 0 2 -46.783034 -134.723448 -134.723448 222.663861 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000051 0.000039 -0.000017 2 C -2.872236 2.361623 1.410615 0.000070 -0.000120 0.000041 3 O -3.112605 4.411605 2.340520 -0.000011 0.000039 0.000019 4 C -2.038667 1.997078 -1.314707 -0.000075 0.000148 -0.000065 5 C 0.850228 1.901390 -1.499667 -0.000023 -0.000157 0.000015 6 C 2.135235 -0.192320 0.049819 0.000195 -0.000027 -0.000080 7 H 1.656871 0.052001 2.041600 -0.000062 -0.000013 0.000010 8 C 1.080460 -2.763979 -0.748940 -0.000079 0.000027 0.000014 9 O -0.995207 -3.485816 -0.139475 0.000042 0.000014 -0.000035 10 O 2.576173 -4.114717 -2.220642 0.000033 -0.000013 0.000084 11 N 4.860964 -0.146452 -0.412685 -0.000065 0.000069 0.000083 12 H -2.797054 -1.239662 1.777993 0.000012 0.000010 -0.000005 13 H -2.704989 3.629287 -2.367812 -0.000009 0.000003 0.000010 14 H -2.878951 0.300782 -2.118025 0.000040 -0.000041 0.000040 15 H 1.608383 3.701667 -0.837006 -0.000024 0.000033 -0.000012 16 H 1.400821 1.683481 -3.476909 0.000009 0.000026 -0.000002 17 H 4.151315 -3.156491 -2.361303 -0.000017 0.000008 -0.000035 18 H 5.851467 -0.640220 1.146762 0.000013 -0.000023 -0.000034 19 H 5.446672 1.594458 -0.941723 0.000002 -0.000022 -0.000032 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 11.38 | ---------------------------------------- | WALL | 0.01 | 11.40 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 23 -551.61763274 -5.7D-07 0.00005 0.00002 0.00052 0.00155 1258.3 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33734 -0.00005 2 Stretch 1 12 0.97595 -0.00000 3 Stretch 2 3 1.19797 0.00004 4 Stretch 2 4 1.52042 0.00002 5 Stretch 4 5 1.53270 0.00003 6 Stretch 4 13 1.08670 0.00000 7 Stretch 4 14 1.08820 -0.00000 8 Stretch 5 6 1.53696 0.00000 9 Stretch 5 15 1.09156 0.00002 10 Stretch 5 16 1.09223 0.00000 11 Stretch 6 7 1.09166 0.00002 12 Stretch 6 8 1.53041 -0.00003 13 Stretch 6 11 1.46321 -0.00005 14 Stretch 8 9 1.20681 -0.00005 15 Stretch 8 10 1.32057 -0.00002 16 Stretch 10 17 0.97849 -0.00001 17 Stretch 11 18 1.01193 -0.00001 18 Stretch 11 19 1.01150 -0.00001 19 Bend 1 2 3 121.29812 -0.00000 20 Bend 1 2 4 116.29833 0.00001 21 Bend 2 1 12 110.87587 -0.00001 22 Bend 2 4 5 110.74043 0.00000 23 Bend 2 4 13 106.94467 0.00000 24 Bend 2 4 14 110.89468 -0.00001 25 Bend 3 2 4 122.36611 -0.00000 26 Bend 4 5 6 115.53301 0.00003 27 Bend 4 5 15 108.49654 -0.00003 28 Bend 4 5 16 109.31317 0.00000 29 Bend 5 4 13 108.49016 0.00000 30 Bend 5 4 14 110.81562 -0.00001 31 Bend 5 6 7 109.09405 -0.00002 32 Bend 5 6 8 109.40837 0.00001 33 Bend 5 6 11 109.56894 0.00001 34 Bend 6 5 15 107.16614 0.00000 35 Bend 6 5 16 108.47766 -0.00000 36 Bend 6 8 9 122.65586 0.00001 37 Bend 6 8 10 115.18790 -0.00001 38 Bend 6 11 18 111.71032 0.00002 39 Bend 6 11 19 111.31291 0.00001 40 Bend 7 6 8 106.70267 -0.00001 41 Bend 7 6 11 112.83746 0.00001 42 Bend 8 6 11 109.15218 0.00000 43 Bend 8 10 17 105.95825 0.00001 44 Bend 9 8 10 122.12719 -0.00000 45 Bend 13 4 14 108.82747 0.00001 46 Bend 15 5 16 107.56831 -0.00000 47 Bend 18 11 19 107.58738 -0.00000 48 Torsion 1 2 4 5 -89.79675 -0.00001 49 Torsion 1 2 4 13 152.17662 -0.00001 50 Torsion 1 2 4 14 33.65926 -0.00003 51 Torsion 2 4 5 6 58.66367 -0.00001 52 Torsion 2 4 5 15 -61.64797 -0.00002 53 Torsion 2 4 5 16 -178.68075 0.00000 54 Torsion 3 2 1 12 -173.82645 -0.00000 55 Torsion 3 2 4 5 88.00292 0.00001 56 Torsion 3 2 4 13 -30.02371 0.00000 57 Torsion 3 2 4 14 -148.54107 -0.00001 58 Torsion 4 2 1 12 3.99855 0.00001 59 Torsion 4 5 6 7 -59.10321 0.00002 60 Torsion 4 5 6 8 57.28321 0.00001 61 Torsion 4 5 6 11 176.91397 0.00001 62 Torsion 5 6 8 9 -74.57201 0.00001 63 Torsion 5 6 8 10 103.50479 0.00003 64 Torsion 5 6 11 18 146.08405 0.00000 65 Torsion 5 6 11 19 25.78962 -0.00002 66 Torsion 6 5 4 13 175.74394 -0.00001 67 Torsion 6 5 4 14 -64.83788 0.00000 68 Torsion 6 8 10 17 4.38777 -0.00002 69 Torsion 7 6 5 15 61.92999 0.00001 70 Torsion 7 6 5 16 177.79875 0.00001 71 Torsion 7 6 8 9 43.32120 -0.00001 72 Torsion 7 6 8 10 -138.60199 0.00000 73 Torsion 7 6 11 18 24.32128 0.00001 74 Torsion 7 6 11 19 -95.97315 -0.00001 75 Torsion 8 6 5 15 178.31641 -0.00001 76 Torsion 8 6 5 16 -65.81483 -0.00001 77 Torsion 8 6 11 18 -94.12814 0.00002 78 Torsion 8 6 11 19 145.57743 -0.00000 79 Torsion 9 8 6 11 165.54109 0.00000 80 Torsion 9 8 10 17 -177.52419 -0.00001 81 Torsion 10 8 6 11 -16.38210 0.00001 82 Torsion 11 6 5 15 -62.05283 -0.00000 83 Torsion 11 6 5 16 53.81593 -0.00000 84 Torsion 13 4 5 15 55.43230 -0.00001 85 Torsion 13 4 5 16 -61.60048 0.00001 86 Torsion 14 4 5 15 174.85048 0.00000 87 Torsion 14 4 5 16 57.81770 0.00002 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 23 -551.61763274 -5.7D-07 0.00005 0.00002 0.00052 0.00155 1258.3 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33734 -0.00005 2 Stretch 1 12 0.97595 -0.00000 3 Stretch 2 3 1.19797 0.00004 4 Stretch 2 4 1.52042 0.00002 5 Stretch 4 5 1.53270 0.00003 6 Stretch 4 13 1.08670 0.00000 7 Stretch 4 14 1.08820 -0.00000 8 Stretch 5 6 1.53696 0.00000 9 Stretch 5 15 1.09156 0.00002 10 Stretch 5 16 1.09223 0.00000 11 Stretch 6 7 1.09166 0.00002 12 Stretch 6 8 1.53041 -0.00003 13 Stretch 6 11 1.46321 -0.00005 14 Stretch 8 9 1.20681 -0.00005 15 Stretch 8 10 1.32057 -0.00002 16 Stretch 10 17 0.97849 -0.00001 17 Stretch 11 18 1.01193 -0.00001 18 Stretch 11 19 1.01150 -0.00001 19 Bend 1 2 3 121.29812 -0.00000 20 Bend 1 2 4 116.29833 0.00001 21 Bend 2 1 12 110.87587 -0.00001 22 Bend 2 4 5 110.74043 0.00000 23 Bend 2 4 13 106.94467 0.00000 24 Bend 2 4 14 110.89468 -0.00001 25 Bend 3 2 4 122.36611 -0.00000 26 Bend 4 5 6 115.53301 0.00003 27 Bend 4 5 15 108.49654 -0.00003 28 Bend 4 5 16 109.31317 0.00000 29 Bend 5 4 13 108.49016 0.00000 30 Bend 5 4 14 110.81562 -0.00001 31 Bend 5 6 7 109.09405 -0.00002 32 Bend 5 6 8 109.40837 0.00001 33 Bend 5 6 11 109.56894 0.00001 34 Bend 6 5 15 107.16614 0.00000 35 Bend 6 5 16 108.47766 -0.00000 36 Bend 6 8 9 122.65586 0.00001 37 Bend 6 8 10 115.18790 -0.00001 38 Bend 6 11 18 111.71032 0.00002 39 Bend 6 11 19 111.31291 0.00001 40 Bend 7 6 8 106.70267 -0.00001 41 Bend 7 6 11 112.83746 0.00001 42 Bend 8 6 11 109.15218 0.00000 43 Bend 8 10 17 105.95825 0.00001 44 Bend 9 8 10 122.12719 -0.00000 45 Bend 13 4 14 108.82747 0.00001 46 Bend 15 5 16 107.56831 -0.00000 47 Bend 18 11 19 107.58738 -0.00000 48 Torsion 1 2 4 5 -89.79675 -0.00001 49 Torsion 1 2 4 13 152.17662 -0.00001 50 Torsion 1 2 4 14 33.65926 -0.00003 51 Torsion 2 4 5 6 58.66367 -0.00001 52 Torsion 2 4 5 15 -61.64797 -0.00002 53 Torsion 2 4 5 16 -178.68075 0.00000 54 Torsion 3 2 1 12 -173.82645 -0.00000 55 Torsion 3 2 4 5 88.00292 0.00001 56 Torsion 3 2 4 13 -30.02371 0.00000 57 Torsion 3 2 4 14 -148.54107 -0.00001 58 Torsion 4 2 1 12 3.99855 0.00001 59 Torsion 4 5 6 7 -59.10321 0.00002 60 Torsion 4 5 6 8 57.28321 0.00001 61 Torsion 4 5 6 11 176.91397 0.00001 62 Torsion 5 6 8 9 -74.57201 0.00001 63 Torsion 5 6 8 10 103.50479 0.00003 64 Torsion 5 6 11 18 146.08405 0.00000 65 Torsion 5 6 11 19 25.78962 -0.00002 66 Torsion 6 5 4 13 175.74394 -0.00001 67 Torsion 6 5 4 14 -64.83788 0.00000 68 Torsion 6 8 10 17 4.38777 -0.00002 69 Torsion 7 6 5 15 61.92999 0.00001 70 Torsion 7 6 5 16 177.79875 0.00001 71 Torsion 7 6 8 9 43.32120 -0.00001 72 Torsion 7 6 8 10 -138.60199 0.00000 73 Torsion 7 6 11 18 24.32128 0.00001 74 Torsion 7 6 11 19 -95.97315 -0.00001 75 Torsion 8 6 5 15 178.31641 -0.00001 76 Torsion 8 6 5 16 -65.81483 -0.00001 77 Torsion 8 6 11 18 -94.12814 0.00002 78 Torsion 8 6 11 19 145.57743 -0.00000 79 Torsion 9 8 6 11 165.54109 0.00000 80 Torsion 9 8 10 17 -177.52419 -0.00001 81 Torsion 10 8 6 11 -16.38210 0.00001 82 Torsion 11 6 5 15 -62.05283 -0.00000 83 Torsion 11 6 5 16 53.81593 -0.00000 84 Torsion 13 4 5 15 55.43230 -0.00001 85 Torsion 13 4 5 16 -61.60048 0.00001 86 Torsion 14 4 5 15 174.85048 0.00000 87 Torsion 14 4 5 16 57.81770 0.00002 Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.71753709 0.13581952 1.45966381 2 C 6.0000 -1.51992169 1.24971731 0.74646514 3 O 8.0000 -1.64711992 2.33452086 1.23854990 4 C 6.0000 -1.07881646 1.05680836 -0.69571313 5 C 6.0000 0.44992113 1.00617210 -0.79358953 6 C 6.0000 1.12991781 -0.10177147 0.02636332 7 H 1.0000 0.87677844 0.02751777 1.08036812 8 C 6.0000 0.57175493 -1.46263490 -0.39632222 9 O 8.0000 -0.52664104 -1.84461441 -0.07380706 10 O 8.0000 1.36325198 -2.17741479 -1.17511343 11 N 7.0000 2.57231167 -0.07749916 -0.21838352 12 H 1.0000 -1.48013749 -0.65600108 0.94087351 13 H 1.0000 -1.43141847 1.92053585 -1.25299216 14 H 1.0000 -1.52347531 0.15916700 -1.12081056 15 H 1.0000 0.85111976 1.95883816 -0.44292445 16 H 1.0000 0.74128261 0.89085995 -1.83990101 17 H 1.0000 2.19678138 -1.67034343 -1.24954808 18 H 1.0000 3.09646338 -0.33878992 0.60684021 19 H 1.0000 2.88225488 0.84375111 -0.49833854 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 573.1656454532 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.4728891992 1.2647540765 -0.7323639393 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33734 -0.00697 2 Stretch 1 12 0.97595 -0.00525 3 Stretch 2 3 1.19797 -0.00559 4 Stretch 2 4 1.52042 -0.00513 5 Stretch 4 5 1.53270 -0.00563 6 Stretch 4 13 1.08670 -0.00090 7 Stretch 4 14 1.08820 -0.00069 8 Stretch 5 6 1.53696 -0.00645 9 Stretch 5 15 1.09156 -0.00017 10 Stretch 5 16 1.09223 -0.00064 11 Stretch 6 7 1.09166 0.00055 12 Stretch 6 8 1.53041 -0.00726 13 Stretch 6 11 1.46321 -0.00895 14 Stretch 8 9 1.20681 -0.00593 15 Stretch 8 10 1.32057 -0.00521 16 Stretch 10 17 0.97849 -0.00733 17 Stretch 11 18 1.01193 0.00054 18 Stretch 11 19 1.01150 0.00045 19 Bend 1 2 3 121.29812 0.14468 20 Bend 1 2 4 116.29833 0.14562 21 Bend 2 1 12 110.87587 -0.03240 22 Bend 2 4 5 110.74043 -2.14185 23 Bend 2 4 13 106.94467 0.24283 24 Bend 2 4 14 110.89468 0.51334 25 Bend 3 2 4 122.36611 -0.31677 26 Bend 4 5 6 115.53301 -1.37053 27 Bend 4 5 15 108.49654 -0.18479 28 Bend 4 5 16 109.31317 0.90594 29 Bend 5 4 13 108.49016 0.49859 30 Bend 5 4 14 110.81562 0.31882 31 Bend 5 6 7 109.09405 0.20462 32 Bend 5 6 8 109.40837 -1.63174 33 Bend 5 6 11 109.56894 -0.48488 34 Bend 6 5 15 107.16614 0.21185 35 Bend 6 5 16 108.47766 0.10148 36 Bend 6 8 9 122.65586 -0.26180 37 Bend 6 8 10 115.18790 0.33784 38 Bend 6 11 18 111.71032 -0.29984 39 Bend 6 11 19 111.31291 -0.59440 40 Bend 7 6 8 106.70267 0.42805 41 Bend 7 6 11 112.83746 1.17329 42 Bend 8 6 11 109.15218 0.27996 43 Bend 8 10 17 105.95825 0.99284 44 Bend 9 8 10 122.12719 -0.09948 45 Bend 13 4 14 108.82747 0.64774 46 Bend 15 5 16 107.56831 0.44984 47 Bend 18 11 19 107.58738 -0.20363 48 Torsion 1 2 4 5 -89.79675 -3.08963 49 Torsion 1 2 4 13 152.17662 -2.64857 50 Torsion 1 2 4 14 33.65926 -3.84517 51 Torsion 2 4 5 6 58.66367 -0.23406 52 Torsion 2 4 5 15 -61.64797 0.56878 53 Torsion 2 4 5 16 -178.68075 -0.36026 54 Torsion 3 2 1 12 -173.82645 1.65385 55 Torsion 3 2 4 5 88.00292 -4.09649 56 Torsion 3 2 4 13 -30.02371 -3.65543 57 Torsion 3 2 4 14 -148.54107 -4.85202 58 Torsion 4 2 1 12 3.99855 0.65264 59 Torsion 4 5 6 7 -59.10321 2.71204 60 Torsion 4 5 6 8 57.28321 2.42066 61 Torsion 4 5 6 11 176.91397 1.43093 62 Torsion 5 6 8 9 -74.57201 -3.65373 63 Torsion 5 6 8 10 103.50479 -4.73313 64 Torsion 5 6 11 18 146.08405 7.64620 65 Torsion 5 6 11 19 25.78962 8.53499 66 Torsion 6 5 4 13 175.74394 -0.86665 67 Torsion 6 5 4 14 -64.83788 0.41257 68 Torsion 6 8 10 17 4.38777 0.60321 69 Torsion 7 6 5 15 61.92999 1.72724 70 Torsion 7 6 5 16 177.79875 2.41181 71 Torsion 7 6 8 9 43.32120 -4.03187 72 Torsion 7 6 8 10 -138.60199 -5.11127 73 Torsion 7 6 11 18 24.32128 6.93656 74 Torsion 7 6 11 19 -95.97315 7.82535 75 Torsion 8 6 5 15 178.31641 1.43586 76 Torsion 8 6 5 16 -65.81483 2.12043 77 Torsion 8 6 11 18 -94.12814 5.51717 78 Torsion 8 6 11 19 145.57743 6.40597 79 Torsion 9 8 6 11 165.54109 -2.22429 80 Torsion 9 8 10 17 -177.52419 -0.47145 81 Torsion 10 8 6 11 -16.38210 -3.30370 82 Torsion 11 6 5 15 -62.05283 0.44614 83 Torsion 11 6 5 16 53.81593 1.13070 84 Torsion 13 4 5 15 55.43230 -0.06382 85 Torsion 13 4 5 16 -61.60048 -0.99285 86 Torsion 14 4 5 15 174.85048 1.21541 87 Torsion 14 4 5 16 57.81770 0.28637 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 O | 2.52720 | 1.33734 3 O | 2 C | 2.26383 | 1.19797 4 C | 2 C | 2.87317 | 1.52042 5 C | 4 C | 2.89639 | 1.53270 6 C | 5 C | 2.90444 | 1.53696 7 H | 6 C | 2.06294 | 1.09166 8 C | 6 C | 2.89206 | 1.53041 9 O | 8 C | 2.28055 | 1.20681 10 O | 8 C | 2.49551 | 1.32057 11 N | 6 C | 2.76507 | 1.46321 12 H | 1 O | 1.84428 | 0.97595 13 H | 4 C | 2.05356 | 1.08670 14 H | 4 C | 2.05641 | 1.08820 15 H | 5 C | 2.06275 | 1.09156 16 H | 5 C | 2.06401 | 1.09223 17 H | 10 O | 1.84907 | 0.97849 18 H | 11 N | 1.91227 | 1.01193 19 H | 11 N | 1.91147 | 1.01150 ------------------------------------------------------------------------------ number of included internuclear distances: 18 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 O | 12 H | 110.88 1 O | 2 C | 3 O | 121.30 1 O | 2 C | 4 C | 116.30 3 O | 2 C | 4 C | 122.37 2 C | 4 C | 5 C | 110.74 2 C | 4 C | 13 H | 106.94 2 C | 4 C | 14 H | 110.89 5 C | 4 C | 13 H | 108.49 5 C | 4 C | 14 H | 110.82 13 H | 4 C | 14 H | 108.83 4 C | 5 C | 6 C | 115.53 4 C | 5 C | 15 H | 108.50 4 C | 5 C | 16 H | 109.31 6 C | 5 C | 15 H | 107.17 6 C | 5 C | 16 H | 108.48 15 H | 5 C | 16 H | 107.57 5 C | 6 C | 7 H | 109.09 5 C | 6 C | 8 C | 109.41 5 C | 6 C | 11 N | 109.57 7 H | 6 C | 8 C | 106.70 7 H | 6 C | 11 N | 112.84 8 C | 6 C | 11 N | 109.15 6 C | 8 C | 9 O | 122.66 6 C | 8 C | 10 O | 115.19 9 O | 8 C | 10 O | 122.13 8 C | 10 O | 17 H | 105.96 6 C | 11 N | 18 H | 111.71 6 C | 11 N | 19 H | 111.31 18 H | 11 N | 19 H | 107.59 ------------------------------------------------------------------------------ number of included internuclear angles: 29 ============================================================================== Task times cpu: 1243.8s wall: 1257.7s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- MetaGGA xc detected NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20398E-06 Largest S eigenvalue : 6.20398E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.20D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 1243.9 Time prior to 1st pass: 1243.9 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250088 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -551.6176327393 -1.12D+03 8.81D-08 1.98D-09 1249.9 d= 0,ls=0.0,diis 2 -551.6176327392 8.89D-11 1.39D-07 2.96D-09 1255.8 Total DFT energy = -551.617632739180 One electron energy = -1889.455026894858 Coulomb energy = 836.337878925702 Exchange-Corr. energy = -71.666130223267 Nuclear repulsion energy = 573.165645453244 Numeric. integr. density = 78.000035731222 Total iterative time = 11.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056992D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566378 4 C s 89 0.453385 4 C s Vector 11 Occ=2.000000D+00 E=-1.264175D+00 MO Center= 8.1D-01, -1.9D+00, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.397359 10 O s 219 0.250857 9 O s 252 0.245236 10 O s 190 0.228679 8 C s Vector 12 Occ=2.000000D+00 E=-1.226667D+00 MO Center= -1.6D+00, 8.6D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390467 1 O s 64 0.263203 3 O s 10 0.234754 1 O s 35 0.233316 2 C s 68 0.154686 3 O s Vector 13 Occ=2.000000D+00 E=-1.175095D+00 MO Center= 2.8D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.403890 9 O s 248 -0.307682 10 O s 223 0.298132 9 O s 252 -0.200849 10 O s Vector 14 Occ=2.000000D+00 E=-1.138879D+00 MO Center= -1.6D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.395066 3 O s 6 -0.330100 1 O s 68 0.271149 3 O s 10 -0.214347 1 O s Vector 15 Occ=2.000000D+00 E=-1.053158D+00 MO Center= 2.1D+00, -1.3D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.419102 11 N s 281 0.227517 11 N s 151 0.223572 6 C s Vector 16 Occ=2.000000D+00 E=-9.240717D-01 MO Center= 1.8D-01, 7.5D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.304922 5 C s 93 0.265806 4 C s 277 -0.173925 11 N s Vector 17 Occ=2.000000D+00 E=-8.335742D-01 MO Center= 3.9D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.288353 6 C s 93 0.263474 4 C s 190 -0.162194 8 C s 277 0.162183 11 N s Vector 18 Occ=2.000000D+00 E=-7.588332D-01 MO Center= 2.3D-01, 3.5D-01, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.298227 5 C s 190 -0.204196 8 C s 93 -0.167303 4 C s 35 -0.163439 2 C s Vector 19 Occ=2.000000D+00 E=-7.218320D-01 MO Center= 9.3D-01, -1.5D+00, -7.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.258807 10 O px 190 -0.191051 8 C s 245 0.174145 10 O px 253 0.164547 10 O px 155 0.155401 6 C s Vector 20 Occ=2.000000D+00 E=-6.957417D-01 MO Center= -1.3D+00, 2.6D-01, 8.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285075 1 O py 35 0.250315 2 C s 4 0.191782 1 O py 12 0.175721 1 O py Vector 21 Occ=2.000000D+00 E=-6.435500D-01 MO Center= 6.3D-01, -2.2D-01, -2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.155434 8 C s Vector 22 Occ=2.000000D+00 E=-6.231952D-01 MO Center= 1.4D+00, 4.4D-02, -4.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.167438 11 N pz 362 0.162906 18 H s Vector 23 Occ=2.000000D+00 E=-6.028826D-01 MO Center= 8.9D-01, -3.8D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.181419 11 N px 152 0.167707 6 C px Vector 24 Occ=2.000000D+00 E=-5.916196D-01 MO Center= -3.5D-01, 3.7D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.177910 2 C s Vector 25 Occ=2.000000D+00 E=-5.773133D-01 MO Center= 1.5D-01, -5.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.201832 9 O px 101 0.154508 4 C s 224 0.150653 9 O px Vector 26 Occ=2.000000D+00 E=-5.535133D-01 MO Center= 4.6D-01, -7.3D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.176829 10 O pz 191 0.173524 8 C px Vector 27 Occ=2.000000D+00 E=-5.423786D-01 MO Center= -7.8D-01, 4.3D-01, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.248256 4 C s 9 -0.185779 1 O pz 66 0.158182 3 O py 159 -0.155564 6 C s 43 -0.151833 2 C s Vector 28 Occ=2.000000D+00 E=-5.319174D-01 MO Center= -5.6D-01, 7.3D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225019 4 C s 159 -0.175513 6 C s 36 -0.162633 2 C px Vector 29 Occ=2.000000D+00 E=-5.220706D-01 MO Center= -2.9D-01, 5.5D-01, 5.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.171952 10 O py Vector 30 Occ=2.000000D+00 E=-4.940164D-01 MO Center= -3.7D-02, -1.9D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.175022 5 C s 159 0.159864 6 C s Vector 31 Occ=2.000000D+00 E=-4.792853D-01 MO Center= -1.5D-01, -2.3D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.250260 6 C s 130 0.238293 5 C s 198 -0.217106 8 C s 250 0.177378 10 O py Vector 32 Occ=2.000000D+00 E=-4.633426D-01 MO Center= 2.6D-02, 4.5D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.172092 8 C s Vector 33 Occ=2.000000D+00 E=-4.484751D-01 MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.221286 5 C px 94 0.210400 4 C px 127 -0.182728 5 C px Vector 34 Occ=2.000000D+00 E=-4.303144D-01 MO Center= -7.6D-01, 6.8D-01, 5.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.203803 1 O pz 13 0.164364 1 O pz Vector 35 Occ=2.000000D+00 E=-4.178260D-01 MO Center= 3.3D-01, -1.7D+00, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.358911 4 C s 159 -0.336866 6 C s 222 -0.248671 9 O pz 251 0.228223 10 O pz 226 -0.224067 9 O pz 255 0.214359 10 O pz 130 -0.206881 5 C s 218 -0.166426 9 O pz 155 -0.154812 6 C s 247 0.152468 10 O pz Vector 36 Occ=2.000000D+00 E=-3.997745D-01 MO Center= 1.2D+00, -6.4D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.204137 11 N pz 284 0.198196 11 N pz 221 0.195755 9 O py 225 0.188901 9 O py 283 0.156615 11 N py 281 -0.153591 11 N s Vector 37 Occ=2.000000D+00 E=-3.882630D-01 MO Center= -1.4D+00, 1.1D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286730 3 O px 7 0.260926 1 O px 11 0.255810 1 O px 69 -0.251357 3 O px 61 -0.191655 3 O px 3 0.175501 1 O px Vector 38 Occ=2.000000D+00 E=-3.625410D-01 MO Center= 8.9D-01, -6.8D-01, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.221551 9 O py 225 0.219127 9 O py 281 0.185463 11 N s 155 0.169398 6 C s 280 -0.165018 11 N pz 284 -0.162857 11 N pz 279 -0.159608 11 N py 283 -0.160336 11 N py 217 0.151336 9 O py Vector 39 Occ=2.000000D+00 E=-3.475530D-01 MO Center= -1.5D+00, 1.8D+00, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.445992 4 C s 67 -0.343505 3 O pz 71 -0.316658 3 O pz 159 -0.282235 6 C s 63 -0.233492 3 O pz 43 -0.198062 2 C s Vector 40 Occ=0.000000D+00 E=-2.272735D-02 MO Center= 3.3D+00, 4.3D-01, 4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.849535 2 C s 159 1.744262 6 C s 160 1.381073 6 C px 364 -1.187554 18 H s 130 1.130604 5 C s 374 -1.047428 19 H s 198 0.865702 8 C s 344 -0.774182 16 H s 334 -0.703642 15 H s 101 -0.671565 4 C s Vector 41 Occ=0.000000D+00 E=-3.272907D-03 MO Center= 8.7D-01, 9.5D-01, -1.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.438203 4 C s 344 -2.288466 16 H s 198 2.225295 8 C s 314 -1.670836 13 H s 159 -1.387507 6 C s 364 1.222622 18 H s 178 1.125103 7 H s 133 -0.855304 5 C pz 161 0.847651 6 C py 103 0.601749 4 C py Vector 42 Occ=0.000000D+00 E= 5.694636D-03 MO Center= 1.5D+00, 7.5D-02, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.466845 8 C s 334 2.344042 15 H s 161 1.783636 6 C py 130 -1.742880 5 C s 354 -1.436697 17 H s 131 -1.409897 5 C px 133 -1.407716 5 C pz 159 -1.381344 6 C s 43 -1.368030 2 C s 344 -1.311230 16 H s Vector 43 Occ=0.000000D+00 E= 8.063135D-03 MO Center= 6.8D-01, 1.6D-01, -1.6D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -3.037299 8 C s 178 2.941078 7 H s 374 -1.911902 19 H s 43 -1.873938 2 C s 162 -1.643532 6 C pz 130 1.270509 5 C s 200 -1.213941 8 C py 324 1.103551 14 H s 314 0.974034 13 H s 159 0.957236 6 C s Vector 44 Occ=0.000000D+00 E= 1.929908D-02 MO Center= 7.0D-01, -8.5D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.142749 4 C s 354 2.089628 17 H s 314 -1.857448 13 H s 159 -1.216401 6 C s 198 -1.208283 8 C s 199 -0.996518 8 C px 103 0.798769 4 C py 324 -0.779321 14 H s 43 0.765331 2 C s 131 0.751039 5 C px Vector 45 Occ=0.000000D+00 E= 3.239444D-02 MO Center= -4.5D-01, 8.2D-02, -6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.120659 6 C s 101 -6.650467 4 C s 198 -5.633109 8 C s 130 5.595472 5 C s 324 3.879167 14 H s 314 -3.095338 13 H s 103 3.006029 4 C py 344 -2.904393 16 H s 374 2.316024 19 H s 131 -2.199757 5 C px Vector 46 Occ=0.000000D+00 E= 3.324601D-02 MO Center= 1.1D+00, 2.4D-01, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.653179 4 C s 159 -5.090785 6 C s 178 4.081239 7 H s 160 3.555276 6 C px 344 3.065872 16 H s 314 -2.548803 13 H s 133 2.124032 5 C pz 364 -2.125527 18 H s 43 -1.902768 2 C s 130 -1.880453 5 C s Vector 47 Occ=0.000000D+00 E= 3.629182D-02 MO Center= 8.4D-01, 4.9D-01, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.711948 4 C s 198 -5.429271 8 C s 43 -3.826119 2 C s 314 3.434455 13 H s 334 3.304313 15 H s 324 -2.703341 14 H s 344 -2.670334 16 H s 130 2.577950 5 C s 103 -2.510044 4 C py 354 2.360540 17 H s Vector 48 Occ=0.000000D+00 E= 4.708661D-02 MO Center= -1.0D-01, -7.1D-02, 2.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.571452 2 C s 198 6.242323 8 C s 130 -5.463575 5 C s 101 -5.015162 4 C s 334 4.660688 15 H s 324 4.518031 14 H s 103 3.162096 4 C py 304 -3.097371 12 H s 344 -3.075827 16 H s 161 2.888356 6 C py Vector 49 Occ=0.000000D+00 E= 4.953280D-02 MO Center= -6.6D-01, 5.4D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.977755 4 C s 178 -4.225527 7 H s 131 3.253402 5 C px 162 3.155195 6 C pz 344 -3.158505 16 H s 132 -3.022574 5 C py 334 2.817954 15 H s 102 1.954938 4 C px 133 -1.661607 5 C pz 200 -1.598334 8 C py Vector 50 Occ=0.000000D+00 E= 5.492545D-02 MO Center= -2.6D-01, 5.5D-01, 2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.456806 2 C s 198 -3.619016 8 C s 285 3.382567 11 N s 334 3.180170 15 H s 160 -2.899035 6 C px 178 -2.676828 7 H s 200 -2.381795 8 C py 131 2.338323 5 C px 324 2.272906 14 H s 132 -2.231285 5 C py Vector 51 Occ=0.000000D+00 E= 6.713589D-02 MO Center= 1.1D-01, 3.4D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 6.493212 8 C s 43 -5.623100 2 C s 178 -4.480392 7 H s 159 -3.818532 6 C s 101 3.638327 4 C s 314 -3.549051 13 H s 161 3.477484 6 C py 130 -3.449891 5 C s 334 3.200425 15 H s 364 3.140232 18 H s Vector 52 Occ=0.000000D+00 E= 7.890061D-02 MO Center= 6.7D-01, -1.9D-01, -2.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.526230 11 N s 101 -5.338088 4 C s 131 -3.962672 5 C px 160 -3.479271 6 C px 178 3.028483 7 H s 198 -2.855780 8 C s 324 -2.815345 14 H s 374 2.083950 19 H s 200 -2.005291 8 C py 130 -1.941717 5 C s Vector 53 Occ=0.000000D+00 E= 8.281901D-02 MO Center= -1.1D+00, 3.1D-01, 4.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.100028 4 C s 43 -11.140583 2 C s 130 4.081727 5 C s 46 3.564033 2 C pz 104 3.325589 4 C pz 162 3.241703 6 C pz 160 -3.199513 6 C px 200 -3.203330 8 C py 45 3.138500 2 C py 285 2.710282 11 N s Vector 54 Occ=0.000000D+00 E= 9.087260D-02 MO Center= 7.3D-02, -1.5D-01, -5.9D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.534763 4 C s 159 -8.367010 6 C s 43 -7.624016 2 C s 160 -7.473907 6 C px 285 6.312777 11 N s 324 3.919005 14 H s 178 3.857573 7 H s 130 -3.050405 5 C s 198 -2.849005 8 C s 314 -2.754595 13 H s Vector 55 Occ=0.000000D+00 E= 9.475754D-02 MO Center= 1.3D-01, -2.4D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.984751 8 C s 43 9.214965 2 C s 130 -8.173229 5 C s 161 7.922044 6 C py 101 -6.854584 4 C s 104 -5.392086 4 C pz 200 3.715087 8 C py 159 -3.449946 6 C s 199 3.132818 8 C px 324 -2.839528 14 H s Vector 56 Occ=0.000000D+00 E= 9.944664D-02 MO Center= -4.9D-02, 2.6D-01, 2.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.613432 6 C s 101 6.435185 4 C s 43 4.281892 2 C s 130 -3.939078 5 C s 161 -3.665600 6 C py 131 3.152474 5 C px 102 3.130973 4 C px 200 2.787979 8 C py 72 -2.678017 3 O s 44 1.757535 2 C px Vector 57 Occ=0.000000D+00 E= 1.040965D-01 MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.655546 4 C s 159 -9.568596 6 C s 131 8.146345 5 C px 162 5.531408 6 C pz 102 4.582448 4 C px 43 -3.873475 2 C s 201 -3.664370 8 C pz 161 -3.592263 6 C py 46 3.152789 2 C pz 178 -2.538134 7 H s Vector 58 Occ=0.000000D+00 E= 1.097072D-01 MO Center= 5.8D-01, 2.3D-01, -8.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.090832 6 C s 130 15.472454 5 C s 198 -14.242757 8 C s 101 -11.384036 4 C s 160 7.916457 6 C px 285 -7.231820 11 N s 162 -5.506056 6 C pz 199 -5.062163 8 C px 102 -4.675581 4 C px 200 -4.214200 8 C py Vector 59 Occ=0.000000D+00 E= 1.184554D-01 MO Center= -5.1D-01, 1.4D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.117447 8 C s 43 10.783388 2 C s 161 4.519163 6 C py 314 -4.210389 13 H s 101 -4.035931 4 C s 132 3.916704 5 C py 133 -3.689766 5 C pz 334 -3.655884 15 H s 344 -3.629701 16 H s 200 3.253705 8 C py Vector 60 Occ=0.000000D+00 E= 1.235491D-01 MO Center= 8.7D-01, 3.2D-01, 5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.999095 4 C s 159 -15.865093 6 C s 131 8.634073 5 C px 178 7.579712 7 H s 130 -7.032460 5 C s 43 -4.831890 2 C s 162 -3.548840 6 C pz 102 3.398894 4 C px 304 2.560471 12 H s 133 2.430290 5 C pz Vector 61 Occ=0.000000D+00 E= 1.304145D-01 MO Center= 5.6D-01, 4.2D-02, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -17.479904 8 C s 43 17.136962 2 C s 104 -8.552185 4 C pz 161 -8.176383 6 C py 159 7.592549 6 C s 131 7.130914 5 C px 101 -5.814513 4 C s 178 -5.762463 7 H s 130 5.367623 5 C s 133 4.996611 5 C pz Vector 62 Occ=0.000000D+00 E= 1.354505D-01 MO Center= -6.5D-01, 9.1D-01, 3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 11.792911 8 C s 130 -7.806781 5 C s 178 6.484125 7 H s 101 -5.650342 4 C s 132 5.547372 5 C py 159 -5.169997 6 C s 161 5.173160 6 C py 334 -4.773714 15 H s 43 4.600346 2 C s 102 4.181157 4 C px Vector 63 Occ=0.000000D+00 E= 1.398452D-01 MO Center= 5.9D-02, 6.8D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -25.653208 8 C s 159 24.987817 6 C s 130 19.182473 5 C s 101 -17.426937 4 C s 161 -10.958596 6 C py 162 -9.325972 6 C pz 131 -8.292901 5 C px 285 -7.155660 11 N s 133 6.817533 5 C pz 199 -6.820136 8 C px Vector 64 Occ=0.000000D+00 E= 1.438439D-01 MO Center= 4.6D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 25.323560 8 C s 101 21.319669 4 C s 159 -18.212508 6 C s 43 -16.440297 2 C s 130 -11.380083 5 C s 161 7.888975 6 C py 46 6.633706 2 C pz 200 6.567300 8 C py 104 5.434852 4 C pz 344 5.299615 16 H s Vector 65 Occ=0.000000D+00 E= 1.476989D-01 MO Center= -4.5D-01, 6.0D-01, -1.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.442933 14 H s 103 8.152868 4 C py 101 -7.703082 4 C s 130 -5.712074 5 C s 314 -4.591563 13 H s 43 4.040520 2 C s 199 4.034861 8 C px 344 3.945979 16 H s 162 -3.435785 6 C pz 133 3.223707 5 C pz Vector 66 Occ=0.000000D+00 E= 1.510867D-01 MO Center= 1.0D+00, 9.0D-01, -1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.140394 4 C s 178 -8.007000 7 H s 162 7.679153 6 C pz 43 -7.604833 2 C s 132 -6.616770 5 C py 103 6.276222 4 C py 160 6.087348 6 C px 285 -5.537292 11 N s 133 -5.136466 5 C pz 314 -4.889813 13 H s Vector 67 Occ=0.000000D+00 E= 1.617556D-01 MO Center= -1.6D-03, 2.3D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.233428 4 C s 198 8.536699 8 C s 344 7.756271 16 H s 324 -6.995677 14 H s 132 6.933841 5 C py 159 -5.971324 6 C s 133 5.331768 5 C pz 334 -5.078605 15 H s 160 4.950022 6 C px 43 -4.354663 2 C s Vector 68 Occ=0.000000D+00 E= 1.654015D-01 MO Center= -1.7D-01, 4.0D-01, -2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.730481 2 C s 198 -15.557314 8 C s 102 12.522958 4 C px 161 -9.336463 6 C py 159 -8.935351 6 C s 160 8.728904 6 C px 131 7.485873 5 C px 46 -7.019276 2 C pz 133 6.054683 5 C pz 130 -5.649911 5 C s Vector 69 Occ=0.000000D+00 E= 1.681941D-01 MO Center= 1.3D+00, -4.7D-01, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.567862 4 C s 159 -18.176994 6 C s 43 -16.018886 2 C s 131 7.468304 5 C px 161 -5.876875 6 C py 102 5.622054 4 C px 198 -5.548440 8 C s 104 4.932246 4 C pz 133 4.252800 5 C pz 46 3.774039 2 C pz Vector 70 Occ=0.000000D+00 E= 1.741732D-01 MO Center= 2.1D-01, 8.3D-01, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.598801 2 C s 130 -24.016234 5 C s 159 -21.002381 6 C s 198 15.109217 8 C s 131 9.042340 5 C px 102 8.431568 4 C px 334 6.869992 15 H s 132 -6.248614 5 C py 324 5.438887 14 H s 103 5.370489 4 C py Vector 71 Occ=0.000000D+00 E= 1.814623D-01 MO Center= 9.5D-01, 1.6D-01, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.057390 4 C s 43 -19.059423 2 C s 159 -14.466141 6 C s 132 -9.581728 5 C py 104 8.035442 4 C pz 103 7.136783 4 C py 131 6.255308 5 C px 162 5.981525 6 C pz 334 4.908801 15 H s 161 4.477062 6 C py Vector 72 Occ=0.000000D+00 E= 1.984669D-01 MO Center= 1.9D+00, 6.3D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.461340 4 C s 159 -24.106071 6 C s 131 13.494400 5 C px 130 -11.047774 5 C s 102 9.351238 4 C px 198 6.233168 8 C s 178 6.193711 7 H s 133 3.865461 5 C pz 334 -3.774522 15 H s 132 -2.881486 5 C py Vector 73 Occ=0.000000D+00 E= 2.028394D-01 MO Center= 1.1D+00, 4.3D-01, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.870468 4 C s 159 -33.216834 6 C s 198 19.972663 8 C s 130 -18.230713 5 C s 131 15.510791 5 C px 162 12.265953 6 C pz 43 -9.556163 2 C s 102 9.029894 4 C px 285 6.981019 11 N s 178 -6.585123 7 H s Vector 74 Occ=0.000000D+00 E= 2.130404D-01 MO Center= 1.0D+00, 9.9D-03, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.927030 4 C s 43 -28.186309 2 C s 198 -27.420100 8 C s 130 12.325580 5 C s 132 -10.335916 5 C py 161 -10.223096 6 C py 285 9.002289 11 N s 162 8.706416 6 C pz 104 8.527170 4 C pz 131 8.194554 5 C px Vector 75 Occ=0.000000D+00 E= 2.187300D-01 MO Center= 1.0D+00, -1.9D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.697509 8 C s 101 13.751208 4 C s 285 -9.098966 11 N s 160 7.459631 6 C px 162 7.344442 6 C pz 178 -7.208965 7 H s 43 -7.141389 2 C s 155 6.288915 6 C s 200 5.085733 8 C py 159 -4.449345 6 C s Vector 76 Occ=0.000000D+00 E= 2.264135D-01 MO Center= 3.3D-01, 8.9D-02, 1.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.502147 2 C s 159 -6.575913 6 C s 161 -6.405819 6 C py 101 6.353351 4 C s 198 -6.034819 8 C s 131 4.415979 5 C px 102 4.188854 4 C px 162 -4.150975 6 C pz 14 -4.020717 1 O s 130 -4.005460 5 C s Vector 77 Occ=0.000000D+00 E= 2.337323D-01 MO Center= -2.8D-01, -6.7D-01, 4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 17.125498 8 C s 130 -10.827702 5 C s 159 -9.013549 6 C s 161 7.708174 6 C py 43 5.567230 2 C s 133 -4.676976 5 C pz 194 -3.726141 8 C s 160 3.464168 6 C px 200 3.297673 8 C py 126 2.617980 5 C s Vector 78 Occ=0.000000D+00 E= 2.420640D-01 MO Center= -1.5D-01, 5.4D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.675102 4 C s 43 13.706691 2 C s 198 10.031522 8 C s 104 -8.336994 4 C pz 130 -8.023126 5 C s 132 7.021472 5 C py 133 6.233175 5 C pz 334 -4.546960 15 H s 343 3.829439 16 H s 344 3.807157 16 H s Vector 79 Occ=0.000000D+00 E= 2.453367D-01 MO Center= -3.4D-01, -7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.454658 2 C s 101 -11.652916 4 C s 159 5.413200 6 C s 39 5.199876 2 C s 285 5.142481 11 N s 198 -4.891627 8 C s 14 -4.632901 1 O s 194 -4.570475 8 C s 46 -3.127854 2 C pz 227 2.883422 9 O s Vector 80 Occ=0.000000D+00 E= 2.547490D-01 MO Center= -4.5D-01, 3.1D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.494039 8 C s 43 -11.862592 2 C s 161 8.297699 6 C py 285 -5.421709 11 N s 101 4.695228 4 C s 103 4.711180 4 C py 133 -4.464095 5 C pz 131 -3.948291 5 C px 104 3.725307 4 C pz 160 3.655727 6 C px Vector 81 Occ=0.000000D+00 E= 2.621472D-01 MO Center= 9.5D-02, 1.0D+00, -1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.974695 2 C s 101 -14.465716 4 C s 130 -10.447640 5 C s 131 9.965889 5 C px 104 -9.343387 4 C pz 46 -7.691033 2 C pz 344 -6.563478 16 H s 102 6.359083 4 C px 14 -5.951682 1 O s 44 5.844372 2 C px Vector 82 Occ=0.000000D+00 E= 2.654103D-01 MO Center= 2.7D-01, 4.0D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.334930 6 C s 130 14.207596 5 C s 101 -12.871244 4 C s 198 -10.865051 8 C s 285 -9.383109 11 N s 103 7.616406 4 C py 126 -5.432661 5 C s 132 -5.407517 5 C py 43 5.057256 2 C s 178 -5.072664 7 H s Vector 83 Occ=0.000000D+00 E= 2.728781D-01 MO Center= 9.1D-01, -7.3D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.602909 6 C s 285 -9.925116 11 N s 101 -8.952071 4 C s 178 -6.124258 7 H s 131 -6.077825 5 C px 130 5.877984 5 C s 160 5.820739 6 C px 198 4.678848 8 C s 133 -4.195364 5 C pz 161 3.947941 6 C py Vector 84 Occ=0.000000D+00 E= 2.826385D-01 MO Center= 3.0D-01, -6.8D-01, 9.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.470734 4 C s 159 -25.396612 6 C s 43 -19.251484 2 C s 198 16.362590 8 C s 130 -11.471792 5 C s 162 9.147419 6 C pz 104 8.827755 4 C pz 161 8.802654 6 C py 285 7.008179 11 N s 131 6.257245 5 C px Vector 85 Occ=0.000000D+00 E= 2.905782D-01 MO Center= 3.3D-01, -2.5D-01, -3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 29.409943 8 C s 159 -23.282231 6 C s 130 -18.773348 5 C s 101 18.265903 4 C s 285 13.930088 11 N s 162 12.212220 6 C pz 160 -10.277964 6 C px 43 -8.349198 2 C s 161 7.921773 6 C py 178 -7.658055 7 H s Vector 86 Occ=0.000000D+00 E= 2.946628D-01 MO Center= -3.5D-01, 9.0D-02, 3.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.509148 4 C s 159 -34.689423 6 C s 198 22.782603 8 C s 130 -18.568758 5 C s 43 -12.419478 2 C s 285 7.021668 11 N s 131 6.860643 5 C px 200 6.343399 8 C py 102 5.629562 4 C px 104 4.649814 4 C pz Vector 87 Occ=0.000000D+00 E= 3.011957D-01 MO Center= -2.4D-01, -4.3D-01, -8.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.828838 4 C s 43 -13.212700 2 C s 160 -8.147656 6 C px 103 7.535596 4 C py 285 7.198745 11 N s 198 -6.471027 8 C s 324 6.074655 14 H s 132 -5.815081 5 C py 159 -5.380632 6 C s 162 5.339815 6 C pz Vector 88 Occ=0.000000D+00 E= 3.077115D-01 MO Center= 3.9D-01, -9.8D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 7.698427 11 N s 198 -4.806181 8 C s 131 -4.246778 5 C px 200 -4.262963 8 C py 353 -3.863968 17 H s 103 -3.245190 4 C py 101 -3.046949 4 C s 363 -3.060434 18 H s 159 2.940803 6 C s 43 2.683277 2 C s Vector 89 Occ=0.000000D+00 E= 3.112221D-01 MO Center= -2.3D-01, -7.2D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.957094 4 C s 159 -11.974609 6 C s 198 11.203370 8 C s 160 6.544677 6 C px 285 -6.418201 11 N s 43 -6.222979 2 C s 161 6.106482 6 C py 103 -5.707711 4 C py 130 -5.314023 5 C s 303 5.058487 12 H s Vector 90 Occ=0.000000D+00 E= 3.158974D-01 MO Center= -1.0D+00, -1.2D-01, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.971869 4 C s 159 -8.986048 6 C s 43 -8.627424 2 C s 160 7.018015 6 C px 198 4.655281 8 C s 130 -4.523289 5 C s 14 3.815314 1 O s 324 -3.743189 14 H s 39 -3.673841 2 C s 304 3.596361 12 H s Vector 91 Occ=0.000000D+00 E= 3.229541D-01 MO Center= -3.0D-01, -2.8D-01, -5.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.149025 4 C s 162 8.308288 6 C pz 198 -7.640892 8 C s 159 -6.862341 6 C s 43 -6.425408 2 C s 161 -4.499466 6 C py 324 -4.499592 14 H s 178 -4.128316 7 H s 103 -3.960283 4 C py 256 3.922360 10 O s Vector 92 Occ=0.000000D+00 E= 3.285748D-01 MO Center= -3.2D-01, 2.3D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.708587 4 C s 43 -24.291490 2 C s 159 -14.880942 6 C s 162 9.494107 6 C pz 160 -8.182344 6 C px 198 7.112945 8 C s 303 6.958630 12 H s 131 6.130302 5 C px 104 5.338299 4 C pz 14 -4.477881 1 O s Vector 93 Occ=0.000000D+00 E= 3.318104D-01 MO Center= -5.1D-02, 9.7D-01, 5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.638793 4 C s 43 -10.055935 2 C s 162 -6.832666 6 C pz 178 5.743592 7 H s 130 5.274227 5 C s 256 -5.109583 10 O s 103 -4.595348 4 C py 39 -4.529067 2 C s 159 -4.494877 6 C s 160 4.077663 6 C px Vector 94 Occ=0.000000D+00 E= 3.410741D-01 MO Center= -8.1D-01, -5.8D-01, 6.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.484201 8 C s 43 -9.016994 2 C s 161 8.561768 6 C py 103 8.401557 4 C py 102 -6.685009 4 C px 314 -6.707305 13 H s 160 -4.444376 6 C px 201 4.203272 8 C pz 131 -4.062716 5 C px 130 -4.029841 5 C s Vector 95 Occ=0.000000D+00 E= 3.422620D-01 MO Center= -7.4D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.622395 4 C s 159 -18.252782 6 C s 198 16.929458 8 C s 130 -9.319910 5 C s 160 8.078579 6 C px 285 -7.132983 11 N s 161 4.963493 6 C py 102 4.534303 4 C px 256 -4.052377 10 O s 162 3.494351 6 C pz Vector 96 Occ=0.000000D+00 E= 3.565742D-01 MO Center= -8.1D-01, 9.1D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.296412 11 N s 43 7.831302 2 C s 178 6.158509 7 H s 101 5.783592 4 C s 162 -5.743980 6 C pz 46 -5.457581 2 C pz 102 5.271937 4 C px 131 5.286315 5 C px 160 -4.943176 6 C px 159 -4.838758 6 C s Vector 97 Occ=0.000000D+00 E= 3.655820D-01 MO Center= -8.9D-01, 5.5D-01, 9.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.098606 2 C s 101 -13.059844 4 C s 285 13.049956 11 N s 130 -6.202828 5 C s 160 -5.379566 6 C px 104 -5.219407 4 C pz 103 4.279640 4 C py 303 3.750064 12 H s 353 -3.475586 17 H s 72 -3.236791 3 O s Vector 98 Occ=0.000000D+00 E= 3.773591D-01 MO Center= -5.9D-02, 8.4D-01, 5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.120683 5 C s 198 -26.111840 8 C s 159 23.434340 6 C s 43 -17.523731 2 C s 101 16.123379 4 C s 161 -9.341320 6 C py 285 -8.277230 11 N s 178 -6.664120 7 H s 177 -6.394453 7 H s 46 6.271184 2 C pz Vector 99 Occ=0.000000D+00 E= 3.839986D-01 MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.011206 2 C s 130 -14.169901 5 C s 159 -12.122326 6 C s 198 7.869501 8 C s 72 -7.094566 3 O s 102 5.496985 4 C px 46 -5.124253 2 C pz 131 4.828814 5 C px 285 -4.821862 11 N s 324 4.433316 14 H s Vector 100 Occ=0.000000D+00 E= 3.932041D-01 MO Center= 6.4D-01, -6.3D-01, -8.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.303196 4 C s 159 -25.888210 6 C s 256 14.719570 10 O s 198 -13.647018 8 C s 131 12.794011 5 C px 102 10.661694 4 C px 285 10.097932 11 N s 162 9.362801 6 C pz 132 -8.246576 5 C py 130 -7.954905 5 C s Vector 101 Occ=0.000000D+00 E= 4.031130D-01 MO Center= -5.3D-01, -6.6D-01, -5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.942310 4 C s 159 -17.003331 6 C s 285 10.440895 11 N s 130 -10.307476 5 C s 162 8.757928 6 C pz 256 8.066568 10 O s 43 -7.181478 2 C s 132 -6.845625 5 C py 131 6.410063 5 C px 103 5.773323 4 C py Vector 102 Occ=0.000000D+00 E= 4.140878D-01 MO Center= -1.7D-02, -2.8D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.525469 4 C s 159 -21.629967 6 C s 198 -15.690169 8 C s 285 14.484808 11 N s 131 11.640250 5 C px 102 10.291644 4 C px 14 -9.282108 1 O s 43 9.195589 2 C s 161 -8.939993 6 C py 130 -7.096579 5 C s Vector 103 Occ=0.000000D+00 E= 4.215946D-01 MO Center= -4.5D-01, -1.8D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.000709 2 C s 101 -22.832405 4 C s 14 -14.595541 1 O s 303 8.745053 12 H s 159 7.676171 6 C s 39 7.488968 2 C s 227 -5.122023 9 O s 285 -4.466704 11 N s 45 -4.344252 2 C py 46 -3.916097 2 C pz Vector 104 Occ=0.000000D+00 E= 4.350606D-01 MO Center= -2.0D-01, 2.6D-01, 6.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.845380 4 C s 159 -11.345735 6 C s 14 -5.946736 1 O s 102 4.911198 4 C px 126 -4.715457 5 C s 130 -4.735101 5 C s 132 -4.587547 5 C py 285 4.462603 11 N s 131 4.435943 5 C px 256 -3.070079 10 O s Vector 105 Occ=0.000000D+00 E= 4.498277D-01 MO Center= 1.8D-01, -4.8D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.013480 4 C s 285 8.369473 11 N s 256 -5.915533 10 O s 198 5.372047 8 C s 162 5.016271 6 C pz 159 -4.888049 6 C s 39 4.766746 2 C s 160 -4.742967 6 C px 43 -4.446640 2 C s 303 -4.436191 12 H s Vector 106 Occ=0.000000D+00 E= 4.651462D-01 MO Center= -5.2D-01, 4.9D-02, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.887014 2 C s 14 -8.099786 1 O s 198 -8.132742 8 C s 285 -6.558494 11 N s 39 6.134185 2 C s 103 5.808187 4 C py 227 5.624202 9 O s 132 -5.375474 5 C py 101 -5.141747 4 C s 160 4.682003 6 C px Vector 107 Occ=0.000000D+00 E= 4.704452D-01 MO Center= -1.7D-01, 3.1D-01, -3.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 34.057596 8 C s 159 -22.929250 6 C s 130 -20.708396 5 C s 101 12.134125 4 C s 97 10.404492 4 C s 200 8.298522 8 C py 161 7.647479 6 C py 227 -6.702682 9 O s 194 5.685561 8 C s 43 5.508787 2 C s Vector 108 Occ=0.000000D+00 E= 4.762977D-01 MO Center= 9.5D-01, 1.7D-01, -5.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.745667 8 C s 256 -5.898586 10 O s 194 5.462147 8 C s 126 4.748988 5 C s 155 4.763493 6 C s 200 3.739504 8 C py 161 3.591260 6 C py 227 -3.543163 9 O s 353 3.406866 17 H s 285 -3.287120 11 N s Vector 109 Occ=0.000000D+00 E= 4.957247D-01 MO Center= -8.2D-01, 9.1D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.627344 3 O s 39 -5.636510 2 C s 43 -5.595697 2 C s 155 4.417627 6 C s 133 -4.357025 5 C pz 103 4.318739 4 C py 101 -4.188818 4 C s 194 -3.479972 8 C s 41 -3.434378 2 C py 344 -3.279368 16 H s Vector 110 Occ=0.000000D+00 E= 5.042832D-01 MO Center= -1.4D-02, 1.0D+00, -4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.874230 2 C s 155 9.085136 6 C s 194 -7.056127 8 C s 133 -5.817175 5 C pz 39 5.522935 2 C s 14 -5.080986 1 O s 344 -4.339915 16 H s 72 -3.965458 3 O s 131 3.695147 5 C px 159 -3.497536 6 C s center of mass -------------- x = -0.04527407 y = -0.02267856 z = 0.03808587 moments of inertia (a.u.) ------------------ 1479.956908631686 515.797743789522 420.588056626824 515.797743789522 1522.366225279922 -315.176083856415 420.588056626824 -315.176083856415 2187.660512382499 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.104143 -0.184373 -0.184373 2.472889 1 0 1 0 0.110290 -0.577232 -0.577232 1.264754 1 0 0 1 -1.015438 -0.141537 -0.141537 -0.732364 2 2 0 0 -40.084495 -326.640447 -326.640447 613.196399 2 1 1 0 3.666792 132.504217 132.504217 -261.341642 2 1 0 1 5.549417 108.885984 108.885984 -212.222551 2 0 2 0 -54.017511 -306.222763 -306.222763 558.428014 2 0 1 1 -6.542035 -78.323393 -78.323393 150.104751 2 0 0 2 -46.782999 -134.723430 -134.723430 222.663861 Saving state for dft with suffix hess /people/bylaska/Projects/SNWC/tntjob_48786/dft-m06-2x-C5H9N1O4-48786.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 1270.7 date: Sun Apr 24 11:22:10 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20221E-06 Largest S eigenvalue : 6.20221E-06 Time after variat. SCF: 1256.0 Time prior to 1st pass: 1256.0 Resetting Diis Total DFT energy = -551.617628949769 One electron energy = -1889.617768067133 Coulomb energy = 836.419090213250 Exchange-Corr. energy = -71.666982568277 Nuclear repulsion energy = 573.248031472391 Numeric. integr. density = 78.000035577186 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.235674 0.256662 2.758365 0.000812 -0.000494 -0.001267 2 C -2.872236 2.361623 1.410615 0.000000 0.000000 0.000000 3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 1293.2 date: Sun Apr 24 11:22:32 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20575E-06 Largest S eigenvalue : 6.20575E-06 Time after variat. SCF: 1278.0 Time prior to 1st pass: 1278.0 Resetting Diis Total DFT energy = -551.617627758384 One electron energy = -1889.291492738134 Coulomb energy = 836.256342495455 Exchange-Corr. energy = -71.665276186571 Nuclear repulsion energy = 573.082798670867 Numeric. integr. density = 78.000035873848 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.255674 0.256662 2.758365 -0.000937 0.000575 0.001244 2 C -2.872236 2.361623 1.410615 0.000000 0.000000 0.000000 3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 1315.5 date: Sun Apr 24 11:22:55 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20520E-06 Largest S eigenvalue : 6.20520E-06 Time after variat. SCF: 1300.1 Time prior to 1st pass: 1300.1 Resetting Diis Total DFT energy = -551.617599006285 One electron energy = -1889.585644605643 Coulomb energy = 836.403244879608 Exchange-Corr. energy = -71.667242588636 Nuclear repulsion energy = 573.232043308386 Numeric. integr. density = 78.000034362304 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.266662 2.758365 -0.000572 0.006610 0.000554 2 C -2.872236 2.361623 1.410615 0.000000 0.000000 0.000000 3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 1337.8 date: Sun Apr 24 11:23:17 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20276E-06 Largest S eigenvalue : 6.20276E-06 Time after variat. SCF: 1322.1 Time prior to 1st pass: 1322.1 Resetting Diis Total DFT energy = -551.617600271465 One electron energy = -1889.325192492218 Coulomb energy = 836.272852780077 Exchange-Corr. energy = -71.665049167935 Nuclear repulsion energy = 573.099788608611 Numeric. integr. density = 78.000037069904 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.246662 2.758365 0.000519 -0.006514 -0.000717 2 C -2.872236 2.361623 1.410615 0.000000 0.000000 0.000000 3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 1360.1 date: Sun Apr 24 11:23:39 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20267E-06 Largest S eigenvalue : 6.20267E-06 Time after variat. SCF: 1344.2 Time prior to 1st pass: 1344.2 Resetting Diis Total DFT energy = -551.617612957870 One electron energy = -1889.211829556808 Coulomb energy = 836.218745074488 Exchange-Corr. energy = -71.663703577019 Nuclear repulsion energy = 573.039175101469 Numeric. integr. density = 78.000036689835 Total iterative time = 17.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.768365 -0.001290 0.000670 0.003810 2 C -2.872236 2.361623 1.410615 0.000000 0.000000 0.000000 3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 1382.5 date: Sun Apr 24 11:24:02 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20532E-06 Largest S eigenvalue : 6.20532E-06 Time after variat. SCF: 1366.3 Time prior to 1st pass: 1366.3 Resetting Diis Total DFT energy = -551.617612490039 One electron energy = -1889.698040893630 Coulomb energy = 836.456966523348 Exchange-Corr. energy = -71.668573674712 Nuclear repulsion energy = 573.292035554956 Numeric. integr. density = 78.000034714747 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.748365 0.001209 -0.000596 -0.003856 2 C -2.872236 2.361623 1.410615 0.000000 0.000000 0.000000 3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 1404.8 date: Sun Apr 24 11:24:24 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20523E-06 Largest S eigenvalue : 6.20523E-06 Time after variat. SCF: 1388.3 Time prior to 1st pass: 1388.3 Resetting Diis Total DFT energy = -551.617617809977 One electron energy = -1889.528213130968 Coulomb energy = 836.374155515879 Exchange-Corr. energy = -71.666266706466 Nuclear repulsion energy = 573.202706511578 Numeric. integr. density = 78.000036881853 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000779 -0.000281 0.000434 2 C -2.862236 2.361623 1.410615 0.002968 -0.000635 -0.001142 3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 2 xyz: 1(-) wall time: 1429.8 date: Sun Apr 24 11:24:49 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20275E-06 Largest S eigenvalue : 6.20275E-06 Time after variat. SCF: 1412.9 Time prior to 1st pass: 1412.9 Resetting Diis Total DFT energy = -551.617365494668 One electron energy = -1889.380655098329 Coulomb energy = 836.300978548909 Exchange-Corr. energy = -71.665516267523 Nuclear repulsion energy = 573.127827322274 Numeric. integr. density = 78.000039999629 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 0.000685 0.000460 -0.000527 2 C -2.882236 2.361623 1.410615 -0.002808 0.000140 0.001231 3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 2 xyz: 2(+) wall time: 1454.7 date: Sun Apr 24 11:25:14 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21264E-06 Largest S eigenvalue : 6.21264E-06 Time after variat. SCF: 1437.6 Time prior to 1st pass: 1437.6 Resetting Diis Total DFT energy = -551.617333769812 One electron energy = -1889.424646575701 Coulomb energy = 836.327253769616 Exchange-Corr. energy = -71.667273364269 Nuclear repulsion energy = 573.147332400542 Numeric. integr. density = 78.000041701735 Total iterative time = 29.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000210 -0.001967 0.000563 2 C -2.872236 2.371623 1.410615 -0.000441 0.009376 0.001943 3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 2 xyz: 2(-) wall time: 1491.6 date: Sun Apr 24 11:25:51 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19530E-06 Largest S eigenvalue : 6.19530E-06 Time after variat. SCF: 1474.0 Time prior to 1st pass: 1474.0 Resetting Diis Total DFT energy = -551.617583454111 One electron energy = -1889.486815978682 Coulomb energy = 836.349120499023 Exchange-Corr. energy = -71.664629646928 Nuclear repulsion energy = 573.184741672476 Numeric. integr. density = 78.000034596067 Total iterative time = 29.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 0.000136 0.002234 -0.000712 2 C -2.872236 2.351623 1.410615 0.000542 -0.009728 -0.001654 3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 2 xyz: 3(+) wall time: 1528.5 date: Sun Apr 24 11:26:28 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21078E-06 Largest S eigenvalue : 6.21078E-06 Time after variat. SCF: 1510.6 Time prior to 1st pass: 1510.6 Resetting Diis Total DFT energy = -551.617346814494 One electron energy = -1889.469477594550 Coulomb energy = 836.346347292907 Exchange-Corr. energy = -71.667347098239 Nuclear repulsion energy = 573.173130585388 Numeric. integr. density = 78.000038984460 Total iterative time = 29.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 0.000422 0.001369 -0.002131 2 C -2.872236 2.361623 1.420615 -0.001054 0.001450 0.006331 3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 2 xyz: 3(-) wall time: 1565.3 date: Sun Apr 24 11:27:05 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19719E-06 Largest S eigenvalue : 6.19719E-06 Time after variat. SCF: 1547.1 Time prior to 1st pass: 1547.1 Resetting Diis Total DFT energy = -551.617601603060 One electron energy = -1889.440562058525 Coulomb energy = 836.329314010929 Exchange-Corr. energy = -71.664487792133 Nuclear repulsion energy = 573.158134236670 Numeric. integr. density = 78.000037338748 Total iterative time = 29.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000504 -0.001167 0.002029 2 C -2.872236 2.361623 1.400615 0.001211 -0.001915 -0.006281 3 O -3.112605 4.411605 2.340520 0.000000 0.000000 0.000000 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 3 xyz: 1(+) wall time: 1602.2 date: Sun Apr 24 11:27:41 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20358E-06 Largest S eigenvalue : 6.20358E-06 Time after variat. SCF: 1583.5 Time prior to 1st pass: 1583.5 Resetting Diis Total DFT energy = -551.617630426906 One electron energy = -1889.551814246273 Coulomb energy = 836.386894041007 Exchange-Corr. energy = -71.666556879791 Nuclear repulsion energy = 573.213846658151 Numeric. integr. density = 78.000035675475 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 0.000125 -0.000047 -0.000070 2 C -2.872236 2.361623 1.410615 -0.000891 0.000653 0.000501 3 O -3.102605 4.411605 2.340520 0.000490 -0.000756 -0.000530 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 3 xyz: 1(-) wall time: 1628.3 date: Sun Apr 24 11:28:07 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20441E-06 Largest S eigenvalue : 6.20441E-06 Time after variat. SCF: 1609.3 Time prior to 1st pass: 1609.3 Resetting Diis Total DFT energy = -551.617630325152 One electron energy = -1889.357204217872 Coulomb energy = 836.288357535117 Exchange-Corr. energy = -71.665698416317 Nuclear repulsion energy = 573.116914773919 Numeric. integr. density = 78.000035803162 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000229 0.000121 0.000039 2 C -2.872236 2.361623 1.410615 0.001041 -0.000911 -0.000431 3 O -3.122605 4.411605 2.340520 -0.000525 0.000860 0.000580 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 3 xyz: 2(+) wall time: 1654.4 date: Sun Apr 24 11:28:34 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20190E-06 Largest S eigenvalue : 6.20190E-06 Time after variat. SCF: 1635.0 Time prior to 1st pass: 1635.0 Resetting Diis Total DFT energy = -551.617592385699 One electron energy = -1889.115392235077 Coulomb energy = 836.166129627558 Exchange-Corr. energy = -71.662121946736 Nuclear repulsion energy = 572.993792168556 Numeric. integr. density = 78.000035839266 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000008 -0.001065 -0.000076 2 C -2.872236 2.361623 1.410615 0.000778 -0.006441 -0.002615 3 O -3.112605 4.421605 2.340520 -0.000768 0.007557 0.002877 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 3 xyz: 2(-) wall time: 1680.4 date: Sun Apr 24 11:29:00 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20609E-06 Largest S eigenvalue : 6.20609E-06 Time after variat. SCF: 1660.7 Time prior to 1st pass: 1660.7 Resetting Diis Total DFT energy = -551.617592171952 One electron energy = -1889.795917664263 Coulomb energy = 836.510243271793 Exchange-Corr. energy = -71.670199900701 Nuclear repulsion energy = 573.338282121220 Numeric. integr. density = 78.000035574739 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000096 0.001160 0.000044 2 C -2.872236 2.361623 1.410615 -0.000667 0.006415 0.002816 3 O -3.112605 4.401605 2.340520 0.000776 -0.007709 -0.002960 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 3 xyz: 3(+) wall time: 1706.5 date: Sun Apr 24 11:29:26 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20411E-06 Largest S eigenvalue : 6.20411E-06 Time after variat. SCF: 1686.5 Time prior to 1st pass: 1686.5 Resetting Diis Total DFT energy = -551.617620142853 One electron energy = -1889.294272866859 Coulomb energy = 836.257437350340 Exchange-Corr. energy = -71.664548405162 Nuclear repulsion energy = 573.083763778828 Numeric. integr. density = 78.000035711793 Total iterative time = 17.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000111 0.000207 0.000350 2 C -2.872236 2.361623 1.410615 0.000509 -0.002781 -0.002466 3 O -3.112605 4.411605 2.350520 -0.000536 0.002952 0.002416 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 3 xyz: 3(-) wall time: 1732.6 date: Sun Apr 24 11:29:52 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20389E-06 Largest S eigenvalue : 6.20389E-06 Time after variat. SCF: 1712.2 Time prior to 1st pass: 1712.2 Resetting Diis Total DFT energy = -551.617620548371 One electron energy = -1889.615218722463 Coulomb energy = 836.418047456813 Exchange-Corr. energy = -71.667722510079 Nuclear repulsion energy = 573.247273227359 Numeric. integr. density = 78.000035765308 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 0.000008 -0.000131 -0.000383 2 C -2.872236 2.361623 1.410615 -0.000374 0.002578 0.002542 3 O -3.112605 4.411605 2.330520 0.000520 -0.002913 -0.002374 4 C -2.038667 1.997078 -1.314707 0.000000 0.000000 0.000000 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 4 xyz: 1(+) wall time: 1758.7 date: Sun Apr 24 11:30:18 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.15857E-06 Largest S eigenvalue : 6.15857E-06 Time after variat. SCF: 1738.0 Time prior to 1st pass: 1738.0 Resetting Diis Total DFT energy = -551.617610296508 One electron energy = -1889.558729419345 Coulomb energy = 836.389933137572 Exchange-Corr. energy = -71.666151778748 Nuclear repulsion energy = 573.217337764012 Numeric. integr. density = 78.000033325500 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 0.000105 -0.000011 0.000093 2 C -2.872236 2.361623 1.410615 -0.000904 -0.000088 0.000233 3 O -3.112605 4.411605 2.340520 0.000183 0.000097 0.000116 4 C -2.028667 1.997078 -1.314707 0.004548 0.000285 0.000321 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 4 xyz: 1(-) wall time: 1786.4 date: Sun Apr 24 11:30:46 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.24889E-06 Largest S eigenvalue : 6.24889E-06 Time after variat. SCF: 1765.3 Time prior to 1st pass: 1765.3 Resetting Diis Total DFT energy = -551.617609421074 One electron energy = -1889.351312906676 Coulomb energy = 836.285789927951 Exchange-Corr. energy = -71.666108871011 Nuclear repulsion energy = 573.114022428662 Numeric. integr. density = 78.000037692086 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000210 0.000088 -0.000124 2 C -2.872236 2.361623 1.410615 0.001041 -0.000144 -0.000152 3 O -3.112605 4.411605 2.340520 -0.000206 -0.000023 -0.000080 4 C -2.048667 1.997078 -1.314707 -0.004609 -0.000002 -0.000463 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 4 xyz: 2(+) wall time: 1814.1 date: Sun Apr 24 11:31:13 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.22305E-06 Largest S eigenvalue : 6.22305E-06 Time after variat. SCF: 1792.6 Time prior to 1st pass: 1792.6 Resetting Diis Total DFT energy = -551.617598686751 One electron energy = -1889.387189096892 Coulomb energy = 836.303553943891 Exchange-Corr. energy = -71.666053192651 Nuclear repulsion energy = 573.132089658900 Numeric. integr. density = 78.000037213995 Total iterative time = 17.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000173 -0.000016 0.000321 2 C -2.872236 2.361623 1.410615 0.000060 -0.000928 0.000014 3 O -3.112605 4.411605 2.340520 0.000142 -0.000138 -0.000439 4 C -2.038667 2.007078 -1.314707 0.000029 0.006722 -0.000259 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 4 xyz: 2(-) wall time: 1841.7 date: Sun Apr 24 11:31:41 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.18483E-06 Largest S eigenvalue : 6.18483E-06 Time after variat. SCF: 1820.0 Time prior to 1st pass: 1820.0 Resetting Diis Total DFT energy = -551.617601281161 One electron energy = -1889.522377896079 Coulomb energy = 836.371935108864 Exchange-Corr. energy = -71.666207675241 Nuclear repulsion energy = 573.199049181296 Numeric. integr. density = 78.000034027627 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 0.000069 0.000089 -0.000351 2 C -2.872236 2.361623 1.410615 0.000081 0.000700 0.000073 3 O -3.112605 4.411605 2.340520 -0.000164 0.000214 0.000474 4 C -2.038667 1.987078 -1.314707 -0.000255 -0.006432 0.000035 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 4 xyz: 3(+) wall time: 1869.4 date: Sun Apr 24 11:32:09 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21216E-06 Largest S eigenvalue : 6.21216E-06 Time after variat. SCF: 1847.3 Time prior to 1st pass: 1847.3 Resetting Diis Total DFT energy = -551.617606995463 One electron energy = -1889.607702671760 Coulomb energy = 836.415839489983 Exchange-Corr. energy = -71.666830591974 Nuclear repulsion energy = 573.241086778287 Numeric. integr. density = 78.000033244377 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 0.000056 0.000133 -0.000238 2 C -2.872236 2.361623 1.410615 0.000312 -0.000179 -0.001795 3 O -3.112605 4.411605 2.340520 0.000105 -0.000164 -0.000172 4 C -2.038667 1.997078 -1.304707 0.000299 0.000006 0.005168 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 4 xyz: 3(-) wall time: 1897.1 date: Sun Apr 24 11:32:36 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19589E-06 Largest S eigenvalue : 6.19589E-06 Time after variat. SCF: 1874.6 Time prior to 1st pass: 1874.6 Resetting Diis Total DFT energy = -551.617606079643 One electron energy = -1889.302418890557 Coulomb energy = 836.259964079916 Exchange-Corr. energy = -71.665438183902 Nuclear repulsion energy = 573.090286914901 Numeric. integr. density = 78.000038106436 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000157 -0.000054 0.000202 2 C -2.872236 2.361623 1.410615 -0.000152 -0.000063 0.001822 3 O -3.112605 4.411605 2.340520 -0.000126 0.000238 0.000205 4 C -2.038667 1.997078 -1.324707 -0.000488 0.000311 -0.005228 5 C 0.850228 1.901390 -1.499667 0.000000 0.000000 0.000000 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 5 xyz: 1(+) wall time: 1924.8 date: Sun Apr 24 11:33:04 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.18836E-06 Largest S eigenvalue : 6.18836E-06 Time after variat. SCF: 1902.1 Time prior to 1st pass: 1902.1 Resetting Diis Total DFT energy = -551.617608336726 One electron energy = -1889.394342340142 Coulomb energy = 836.307059295234 Exchange-Corr. energy = -71.666172160335 Nuclear repulsion energy = 573.135846868518 Numeric. integr. density = 78.000035225368 Total iterative time = 17.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000045 0.000064 -0.000043 2 C -2.872236 2.361623 1.410615 -0.000099 -0.000073 0.000219 3 O -3.112605 4.411605 2.340520 0.000004 -0.000002 -0.000023 4 C -2.038667 1.997078 -1.314707 -0.001888 0.000148 -0.000033 5 C 0.860228 1.901390 -1.499667 0.004849 0.000211 -0.000175 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 5 xyz: 1(-) wall time: 1953.7 date: Sun Apr 24 11:33:33 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21918E-06 Largest S eigenvalue : 6.21918E-06 Time after variat. SCF: 1930.7 Time prior to 1st pass: 1930.7 Resetting Diis Total DFT energy = -551.617607959274 One electron energy = -1889.515944971032 Coulomb energy = 836.368785879073 Exchange-Corr. energy = -71.666091962500 Nuclear repulsion energy = 573.195643095185 Numeric. integr. density = 78.000035138895 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000059 0.000012 0.000012 2 C -2.872236 2.361623 1.410615 0.000241 -0.000159 -0.000138 3 O -3.112605 4.411605 2.340520 -0.000027 0.000079 0.000062 4 C -2.038667 1.997078 -1.314707 0.001804 0.000148 -0.000103 5 C 0.840228 1.901390 -1.499667 -0.004973 -0.000526 0.000222 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 5 xyz: 2(+) wall time: 1982.7 date: Sun Apr 24 11:34:02 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.24989E-06 Largest S eigenvalue : 6.24989E-06 Time after variat. SCF: 1959.3 Time prior to 1st pass: 1959.3 Resetting Diis Total DFT energy = -551.617607295641 One electron energy = -1889.317396680726 Coulomb energy = 836.268664955211 Exchange-Corr. energy = -71.666006409066 Nuclear repulsion energy = 573.097130838940 Numeric. integr. density = 78.000034882042 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000043 0.000044 -0.000004 2 C -2.872236 2.361623 1.410615 0.000118 -0.000154 0.000029 3 O -3.112605 4.411605 2.340520 -0.000025 0.000039 0.000003 4 C -2.038667 1.997078 -1.314707 -0.000066 -0.000637 -0.000061 5 C 0.850228 1.911390 -1.499667 0.000372 0.005287 0.000577 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 5 xyz: 2(-) wall time: 2011.6 date: Sun Apr 24 11:34:31 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.15890E-06 Largest S eigenvalue : 6.15890E-06 Time after variat. SCF: 1988.0 Time prior to 1st pass: 1988.0 Resetting Diis Total DFT energy = -551.617603972378 One electron energy = -1889.592533314751 Coulomb energy = 836.407026797235 Exchange-Corr. energy = -71.666255286303 Nuclear repulsion energy = 573.234157831441 Numeric. integr. density = 78.000036305646 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000060 0.000032 -0.000027 2 C -2.872236 2.361623 1.410615 0.000023 -0.000079 0.000053 3 O -3.112605 4.411605 2.340520 0.000003 0.000037 0.000034 4 C -2.038667 1.997078 -1.314707 -0.000082 0.000934 -0.000072 5 C 0.850228 1.891390 -1.499667 -0.000354 -0.005545 -0.000474 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 5 xyz: 3(+) wall time: 2040.5 date: Sun Apr 24 11:35:00 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.16528E-06 Largest S eigenvalue : 6.16528E-06 Time after variat. SCF: 2016.6 Time prior to 1st pass: 2016.6 Resetting Diis Total DFT energy = -551.617603977245 One electron energy = -1889.567021808836 Coulomb energy = 836.394062702993 Exchange-Corr. energy = -71.666259835210 Nuclear repulsion energy = 573.221614963808 Numeric. integr. density = 78.000036384110 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000098 0.000055 -0.000046 2 C -2.872236 2.361623 1.410615 0.000459 -0.000115 0.000083 3 O -3.112605 4.411605 2.340520 -0.000048 0.000013 -0.000028 4 C -2.038667 1.997078 -1.314707 0.000043 0.000156 -0.000853 5 C 0.850228 1.901390 -1.489667 -0.000196 0.000350 0.005704 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 5 xyz: 3(-) wall time: 2069.5 date: Sun Apr 24 11:35:29 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.24284E-06 Largest S eigenvalue : 6.24284E-06 Time after variat. SCF: 2045.2 Time prior to 1st pass: 2045.2 Resetting Diis Total DFT energy = -551.617604142113 One electron energy = -1889.342499993227 Coulomb energy = 836.281416598196 Exchange-Corr. energy = -71.665999875530 Nuclear repulsion energy = 573.109479128448 Numeric. integr. density = 78.000034943994 Total iterative time = 17.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000006 0.000020 0.000015 2 C -2.872236 2.361623 1.410615 -0.000318 -0.000115 -0.000001 3 O -3.112605 4.411605 2.340520 0.000025 0.000063 0.000065 4 C -2.038667 1.997078 -1.314707 -0.000191 0.000142 0.000725 5 C 0.850228 1.901390 -1.509667 0.000201 -0.000692 -0.005785 6 C 2.135235 -0.192320 0.049819 0.000000 0.000000 0.000000 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 6 xyz: 1(+) wall time: 2098.4 date: Sun Apr 24 11:35:58 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.24348E-06 Largest S eigenvalue : 6.24348E-06 Time after variat. SCF: 2073.8 Time prior to 1st pass: 2073.8 Resetting Diis Total DFT energy = -551.617604935340 One electron energy = -1889.384894197913 Coulomb energy = 836.302198676733 Exchange-Corr. energy = -71.665865649762 Nuclear repulsion energy = 573.130956235602 Numeric. integr. density = 78.000033486651 Total iterative time = 17.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000061 0.000035 -0.000013 2 C -2.872236 2.361623 1.410615 0.000063 -0.000102 0.000033 3 O -3.112605 4.411605 2.340520 -0.000007 0.000036 0.000021 4 C -2.038667 1.997078 -1.314707 -0.000225 0.000376 -0.000219 5 C 0.850228 1.901390 -1.499667 -0.000918 0.000190 -0.000213 6 C 2.145235 -0.192320 0.049819 0.005368 0.000058 -0.000629 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 6 xyz: 1(-) wall time: 2128.3 date: Sun Apr 24 11:36:28 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.16470E-06 Largest S eigenvalue : 6.16470E-06 Time after variat. SCF: 2103.4 Time prior to 1st pass: 2103.4 Resetting Diis Total DFT energy = -551.617608894024 One electron energy = -1889.525459030163 Coulomb energy = 836.373658457465 Exchange-Corr. energy = -71.666406516876 Nuclear repulsion energy = 573.200598195550 Numeric. integr. density = 78.000037790390 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000042 0.000041 -0.000019 2 C -2.872236 2.361623 1.410615 0.000077 -0.000133 0.000050 3 O -3.112605 4.411605 2.340520 -0.000015 0.000040 0.000016 4 C -2.038667 1.997078 -1.314707 0.000079 -0.000081 0.000090 5 C 0.850228 1.901390 -1.499667 0.000873 -0.000514 0.000251 6 C 2.125235 -0.192320 0.049819 -0.004891 -0.000112 0.000442 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 6 xyz: 2(+) wall time: 2158.3 date: Sun Apr 24 11:36:57 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.14758E-06 Largest S eigenvalue : 6.14758E-06 Time after variat. SCF: 2133.0 Time prior to 1st pass: 2133.0 Resetting Diis Total DFT energy = -551.617609359948 One electron energy = -1889.417101138798 Coulomb energy = 836.318196117541 Exchange-Corr. energy = -71.665649506988 Nuclear repulsion energy = 573.146945168298 Numeric. integr. density = 78.000035032173 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000053 0.000043 -0.000012 2 C -2.872236 2.361623 1.410615 0.000075 -0.000127 0.000023 3 O -3.112605 4.411605 2.340520 -0.000009 0.000047 0.000026 4 C -2.038667 1.997078 -1.314707 -0.000030 0.000147 -0.000081 5 C 0.850228 1.901390 -1.499667 0.000103 -0.001459 0.000395 6 C 2.135235 -0.182320 0.049819 0.000260 0.004664 0.000099 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 6 xyz: 2(-) wall time: 2188.5 date: Sun Apr 24 11:37:28 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.26074E-06 Largest S eigenvalue : 6.26074E-06 Time after variat. SCF: 2162.6 Time prior to 1st pass: 2162.6 Resetting Diis Total DFT energy = -551.617608992527 One electron energy = -1889.492956167486 Coulomb energy = 836.357553401857 Exchange-Corr. energy = -71.666622549364 Nuclear repulsion energy = 573.184416322466 Numeric. integr. density = 78.000036395518 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000050 0.000032 -0.000018 2 C -2.872236 2.361623 1.410615 0.000065 -0.000107 0.000059 3 O -3.112605 4.411605 2.340520 -0.000013 0.000029 0.000011 4 C -2.038667 1.997078 -1.314707 -0.000118 0.000151 -0.000051 5 C 0.850228 1.901390 -1.499667 -0.000130 0.001117 -0.000342 6 C 2.135235 -0.202320 0.049819 0.000086 -0.004735 -0.000315 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 6 xyz: 3(+) wall time: 2218.5 date: Sun Apr 24 11:37:58 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21749E-06 Largest S eigenvalue : 6.21749E-06 Time after variat. SCF: 2192.2 Time prior to 1st pass: 2192.2 Resetting Diis Total DFT energy = -551.617603218538 One electron energy = -1889.371657123583 Coulomb energy = 836.296609372559 Exchange-Corr. energy = -71.666069631635 Nuclear repulsion energy = 573.123514164121 Numeric. integr. density = 78.000036716931 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000075 0.000049 -0.000037 2 C -2.872236 2.361623 1.410615 0.000085 -0.000163 0.000092 3 O -3.112605 4.411605 2.340520 -0.000012 0.000043 0.000005 4 C -2.038667 1.997078 -1.314707 -0.000081 0.000094 -0.000052 5 C 0.850228 1.901390 -1.499667 -0.000147 0.000291 -0.001084 6 C 2.135235 -0.192320 0.059819 -0.000360 0.000186 0.005991 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 6 xyz: 3(-) wall time: 2248.4 date: Sun Apr 24 11:38:28 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19012E-06 Largest S eigenvalue : 6.19012E-06 Time after variat. SCF: 2221.8 Time prior to 1st pass: 2221.8 Resetting Diis Total DFT energy = -551.617601884745 One electron energy = -1889.537587766599 Coulomb energy = 836.378738264296 Exchange-Corr. energy = -71.666195025066 Nuclear repulsion energy = 573.207442642624 Numeric. integr. density = 78.000034508475 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000027 0.000027 0.000005 2 C -2.872236 2.361623 1.410615 0.000055 -0.000071 -0.000008 3 O -3.112605 4.411605 2.340520 -0.000010 0.000033 0.000032 4 C -2.038667 1.997078 -1.314707 -0.000066 0.000202 -0.000078 5 C 0.850228 1.901390 -1.499667 0.000109 -0.000621 0.001121 6 C 2.135235 -0.192320 0.039819 0.000705 -0.000214 -0.006041 7 H 1.656871 0.052001 2.041600 0.000000 0.000000 0.000000 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 7 xyz: 1(+) wall time: 2278.4 date: Sun Apr 24 11:38:58 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20817E-06 Largest S eigenvalue : 6.20817E-06 Time after variat. SCF: 2251.4 Time prior to 1st pass: 2251.4 Resetting Diis Total DFT energy = -551.617629551970 One electron energy = -1889.446839918372 Coulomb energy = 836.334088832814 Exchange-Corr. energy = -71.666537351788 Nuclear repulsion energy = 573.161658885375 Numeric. integr. density = 78.000037828843 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000058 0.000024 0.000002 2 C -2.872236 2.361623 1.410615 0.000058 -0.000077 0.000030 3 O -3.112605 4.411605 2.340520 -0.000009 0.000025 0.000017 4 C -2.038667 1.997078 -1.314707 -0.000063 0.000142 -0.000065 5 C 0.850228 1.901390 -1.499667 0.000010 -0.000177 -0.000142 6 C 2.135235 -0.192320 0.049819 -0.000400 0.000016 0.000417 7 H 1.666871 0.052001 2.041600 0.000687 -0.000076 -0.000573 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 7 xyz: 1(-) wall time: 2308.5 date: Sun Apr 24 11:39:28 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19994E-06 Largest S eigenvalue : 6.19994E-06 Time after variat. SCF: 2281.2 Time prior to 1st pass: 2281.2 Resetting Diis Total DFT energy = -551.617628370184 One electron energy = -1889.463145029587 Coulomb energy = 836.341648025876 Exchange-Corr. energy = -71.665719863125 Nuclear repulsion energy = 573.169588496652 Numeric. integr. density = 78.000033616140 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000045 0.000054 -0.000034 2 C -2.872236 2.361623 1.410615 0.000083 -0.000161 0.000053 3 O -3.112605 4.411605 2.340520 -0.000013 0.000052 0.000020 4 C -2.038667 1.997078 -1.314707 -0.000085 0.000154 -0.000065 5 C 0.850228 1.901390 -1.499667 -0.000058 -0.000137 0.000172 6 C 2.135235 -0.192320 0.049819 0.000792 -0.000072 -0.000584 7 H 1.646871 0.052001 2.041600 -0.000815 0.000052 0.000597 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 7 xyz: 2(+) wall time: 2338.6 date: Sun Apr 24 11:39:58 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21632E-06 Largest S eigenvalue : 6.21632E-06 Time after variat. SCF: 2311.0 Time prior to 1st pass: 2311.0 Resetting Diis Total DFT energy = -551.617629825438 One electron energy = -1889.448533047866 Coulomb energy = 836.334383294421 Exchange-Corr. energy = -71.665859622827 Nuclear repulsion energy = 573.162379550835 Numeric. integr. density = 78.000035076563 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000049 0.000034 -0.000015 2 C -2.872236 2.361623 1.410615 0.000084 -0.000110 0.000043 3 O -3.112605 4.411605 2.340520 -0.000015 0.000033 0.000014 4 C -2.038667 1.997078 -1.314707 -0.000080 0.000158 -0.000070 5 C 0.850228 1.901390 -1.499667 -0.000066 -0.000129 0.000275 6 C 2.135235 -0.192320 0.049819 0.000235 -0.000554 -0.000440 7 H 1.656871 0.062001 2.041600 -0.000128 0.000597 0.000371 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 7 xyz: 2(-) wall time: 2368.6 date: Sun Apr 24 11:40:28 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19181E-06 Largest S eigenvalue : 6.19181E-06 Time after variat. SCF: 2340.7 Time prior to 1st pass: 2340.7 Resetting Diis Total DFT energy = -551.617629580033 One electron energy = -1889.461385292884 Coulomb energy = 836.341321330855 Exchange-Corr. energy = -71.666395185329 Nuclear repulsion energy = 573.168829567325 Numeric. integr. density = 78.000036301423 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000055 0.000041 -0.000015 2 C -2.872236 2.361623 1.410615 0.000056 -0.000121 0.000040 3 O -3.112605 4.411605 2.340520 -0.000007 0.000043 0.000022 4 C -2.038667 1.997078 -1.314707 -0.000066 0.000140 -0.000061 5 C 0.850228 1.901390 -1.499667 0.000020 -0.000186 -0.000245 6 C 2.135235 -0.192320 0.049819 0.000154 0.000495 0.000266 7 H 1.656871 0.042001 2.041600 0.000001 -0.000620 -0.000339 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 7 xyz: 3(+) wall time: 2398.8 date: Sun Apr 24 11:40:58 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20197E-06 Largest S eigenvalue : 6.20197E-06 Time after variat. SCF: 2370.5 Time prior to 1st pass: 2370.5 Resetting Diis Total DFT energy = -551.617616413277 One electron energy = -1889.407793803625 Coulomb energy = 836.316158615922 Exchange-Corr. energy = -71.664244539719 Nuclear repulsion energy = 573.138263314146 Numeric. integr. density = 78.000036959085 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000032 0.000032 -0.000011 2 C -2.872236 2.361623 1.410615 0.000059 -0.000104 0.000041 3 O -3.112605 4.411605 2.340520 -0.000012 0.000037 0.000018 4 C -2.038667 1.997078 -1.314707 -0.000070 0.000147 -0.000063 5 C 0.850228 1.901390 -1.499667 -0.000014 -0.000156 -0.000165 6 C 2.135235 -0.192320 0.049819 0.000707 -0.000366 -0.003016 7 H 1.656871 0.052001 2.051600 -0.000632 0.000332 0.003169 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 7 xyz: 3(-) wall time: 2428.9 date: Sun Apr 24 11:41:28 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20600E-06 Largest S eigenvalue : 6.20600E-06 Time after variat. SCF: 2400.4 Time prior to 1st pass: 2400.4 Resetting Diis Total DFT energy = -551.617616052581 One electron energy = -1889.502421309401 Coulomb energy = 836.359686207350 Exchange-Corr. energy = -71.668033859405 Nuclear repulsion energy = 573.193152908876 Numeric. integr. density = 78.000034500641 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000071 0.000044 -0.000020 2 C -2.872236 2.361623 1.410615 0.000081 -0.000131 0.000043 3 O -3.112605 4.411605 2.340520 -0.000010 0.000039 0.000018 4 C -2.038667 1.997078 -1.314707 -0.000077 0.000150 -0.000068 5 C 0.850228 1.901390 -1.499667 -0.000033 -0.000158 0.000196 6 C 2.135235 -0.192320 0.049819 -0.000352 0.000326 0.002965 7 H 1.656871 0.052001 2.031600 0.000539 -0.000373 -0.003256 8 C 1.080460 -2.763979 -0.748940 0.000000 0.000000 0.000000 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 8 xyz: 1(+) wall time: 2459.0 date: Sun Apr 24 11:41:58 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20025E-06 Largest S eigenvalue : 6.20025E-06 Time after variat. SCF: 2430.1 Time prior to 1st pass: 2430.1 Resetting Diis Total DFT energy = -551.617587499633 One electron energy = -1889.409425431186 Coulomb energy = 836.314996621129 Exchange-Corr. energy = -71.664544571538 Nuclear repulsion energy = 573.141385881962 Numeric. integr. density = 78.000034322884 Total iterative time = 29.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000025 -0.000129 -0.000019 2 C -2.872236 2.361623 1.410615 0.000091 0.000028 -0.000021 3 O -3.112605 4.411605 2.340520 -0.000017 -0.000034 0.000014 4 C -2.038667 1.997078 -1.314707 -0.000061 0.000169 -0.000048 5 C 0.850228 1.901390 -1.499667 0.000113 -0.000032 0.000122 6 C 2.135235 -0.192320 0.049819 -0.000645 -0.000137 -0.000223 7 H 1.656871 0.052001 2.041600 -0.000026 0.000046 0.000044 8 C 1.090460 -2.763979 -0.748940 0.009125 0.001655 -0.002335 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 8 xyz: 1(-) wall time: 2501.4 date: Sun Apr 24 11:42:41 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20759E-06 Largest S eigenvalue : 6.20759E-06 Time after variat. SCF: 2472.2 Time prior to 1st pass: 2472.2 Resetting Diis Total DFT energy = -551.617585182091 One electron energy = -1889.501456012094 Coulomb energy = 836.361164092666 Exchange-Corr. energy = -71.667763609360 Nuclear repulsion energy = 573.190470346696 Numeric. integr. density = 78.000037076911 Total iterative time = 29.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000078 0.000207 -0.000013 2 C -2.872236 2.361623 1.410615 0.000049 -0.000267 0.000104 3 O -3.112605 4.411605 2.340520 -0.000005 0.000112 0.000024 4 C -2.038667 1.997078 -1.314707 -0.000087 0.000126 -0.000082 5 C 0.850228 1.901390 -1.499667 -0.000161 -0.000282 -0.000091 6 C 2.135235 -0.192320 0.049819 0.001032 0.000076 0.000062 7 H 1.656871 0.052001 2.041600 -0.000099 -0.000073 -0.000024 8 C 1.070460 -2.763979 -0.748940 -0.009438 -0.001710 0.002397 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 8 xyz: 2(+) wall time: 2543.8 date: Sun Apr 24 11:43:23 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19383E-06 Largest S eigenvalue : 6.19383E-06 Time after variat. SCF: 2514.3 Time prior to 1st pass: 2514.3 Resetting Diis Total DFT energy = -551.617604151246 One electron energy = -1889.513062273485 Coulomb energy = 836.364437194077 Exchange-Corr. energy = -71.664838976669 Nuclear repulsion energy = 573.195859904830 Numeric. integr. density = 78.000035782137 Total iterative time = 29.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000060 -0.000029 -0.000024 2 C -2.872236 2.361623 1.410615 0.000095 -0.000104 -0.000007 3 O -3.112605 4.411605 2.340520 -0.000020 0.000034 0.000035 4 C -2.038667 1.997078 -1.314707 -0.000066 0.000152 -0.000062 5 C 0.850228 1.901390 -1.499667 0.000013 -0.000504 0.000025 6 C 2.135235 -0.192320 0.049819 -0.000162 -0.001558 -0.000335 7 H 1.656871 0.052001 2.041600 -0.000040 -0.000059 -0.000001 8 C 1.080460 -2.753979 -0.748940 0.001636 0.005672 0.000898 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 8 xyz: 2(-) wall time: 2586.3 date: Sun Apr 24 11:44:06 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21381E-06 Largest S eigenvalue : 6.21381E-06 Time after variat. SCF: 2556.4 Time prior to 1st pass: 2556.4 Resetting Diis Total DFT energy = -551.617605123269 One electron energy = -1889.396848330775 Coulomb energy = 836.311249311763 Exchange-Corr. energy = -71.667411420642 Nuclear repulsion energy = 573.135405316385 Numeric. integr. density = 78.000035758991 Total iterative time = 29.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000043 0.000105 -0.000008 2 C -2.872236 2.361623 1.410615 0.000046 -0.000132 0.000090 3 O -3.112605 4.411605 2.340520 -0.000003 0.000044 0.000003 4 C -2.038667 1.997078 -1.314707 -0.000082 0.000143 -0.000069 5 C 0.850228 1.901390 -1.499667 -0.000058 0.000186 0.000007 6 C 2.135235 -0.192320 0.049819 0.000532 0.001472 0.000160 7 H 1.656871 0.052001 2.041600 -0.000084 0.000031 0.000021 8 C 1.080460 -2.773979 -0.748940 -0.001762 -0.005581 -0.000884 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 8 xyz: 3(+) wall time: 2628.7 date: Sun Apr 24 11:44:48 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19056E-06 Largest S eigenvalue : 6.19056E-06 Time after variat. SCF: 2598.5 Time prior to 1st pass: 2598.5 Resetting Diis Total DFT energy = -551.617611775834 One electron energy = -1889.454804915222 Coulomb energy = 836.337712794011 Exchange-Corr. energy = -71.666266840175 Nuclear repulsion energy = 573.165747185552 Numeric. integr. density = 78.000035983506 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000064 0.000084 -0.000021 2 C -2.872236 2.361623 1.410615 0.000067 -0.000181 0.000055 3 O -3.112605 4.411605 2.340520 -0.000012 0.000066 0.000024 4 C -2.038667 1.997078 -1.314707 -0.000088 0.000144 -0.000082 5 C 0.850228 1.901390 -1.499667 0.000089 0.000014 0.000119 6 C 2.135235 -0.192320 0.049819 0.000026 -0.000317 -0.001123 7 H 1.656871 0.052001 2.041600 -0.000158 -0.000355 -0.000102 8 C 1.080460 -2.763979 -0.738940 -0.002520 0.000912 0.004187 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 8 xyz: 3(-) wall time: 2659.3 date: Sun Apr 24 11:45:18 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21738E-06 Largest S eigenvalue : 6.21738E-06 Time after variat. SCF: 2628.8 Time prior to 1st pass: 2628.8 Resetting Diis Total DFT energy = -551.617611701966 One electron energy = -1889.454193047153 Coulomb energy = 836.337582645669 Exchange-Corr. energy = -71.666005380894 Nuclear repulsion energy = 573.165004080413 Numeric. integr. density = 78.000035428323 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000039 -0.000009 -0.000011 2 C -2.872236 2.361623 1.410615 0.000073 -0.000053 0.000029 3 O -3.112605 4.411605 2.340520 -0.000011 0.000010 0.000013 4 C -2.038667 1.997078 -1.314707 -0.000059 0.000151 -0.000049 5 C 0.850228 1.901390 -1.499667 -0.000135 -0.000329 -0.000088 6 C 2.135235 -0.192320 0.049819 0.000360 0.000255 0.000965 7 H 1.656871 0.052001 2.041600 0.000033 0.000326 0.000120 8 C 1.080460 -2.763979 -0.758940 0.002401 -0.000878 -0.004191 9 O -0.995207 -3.485816 -0.139475 0.000000 0.000000 0.000000 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 9 xyz: 1(+) wall time: 2689.8 date: Sun Apr 24 11:45:49 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20154E-06 Largest S eigenvalue : 6.20154E-06 Time after variat. SCF: 2659.1 Time prior to 1st pass: 2659.1 Resetting Diis Total DFT energy = -551.617593866293 One electron energy = -1889.704088925257 Coulomb energy = 836.460358270152 Exchange-Corr. energy = -71.669918977175 Nuclear repulsion energy = 573.296055765987 Numeric. integr. density = 78.000038206659 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000067 0.000228 0.000015 2 C -2.872236 2.361623 1.410615 0.000046 -0.000249 0.000115 3 O -3.112605 4.411605 2.340520 -0.000006 0.000108 0.000017 4 C -2.038667 1.997078 -1.314707 -0.000101 0.000140 -0.000097 5 C 0.850228 1.901390 -1.499667 -0.000102 -0.000152 -0.000019 6 C 2.135235 -0.192320 0.049819 0.000051 -0.000187 0.000069 7 H 1.656871 0.052001 2.041600 -0.000072 -0.000008 0.000007 8 C 1.080460 -2.763979 -0.748940 -0.006439 -0.002149 0.001493 9 O -0.985207 -3.485816 -0.139475 0.007381 0.002245 -0.002159 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 9 xyz: 1(-) wall time: 2720.5 date: Sun Apr 24 11:46:20 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20639E-06 Largest S eigenvalue : 6.20639E-06 Time after variat. SCF: 2689.5 Time prior to 1st pass: 2689.5 Resetting Diis Total DFT energy = -551.617595272854 One electron energy = -1889.207013731379 Coulomb energy = 836.215918736084 Exchange-Corr. energy = -71.662400818328 Nuclear repulsion energy = 573.035900540769 Numeric. integr. density = 78.000033314713 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000036 -0.000152 -0.000047 2 C -2.872236 2.361623 1.410615 0.000094 0.000013 -0.000032 3 O -3.112605 4.411605 2.340520 -0.000016 -0.000031 0.000020 4 C -2.038667 1.997078 -1.314707 -0.000046 0.000153 -0.000034 5 C 0.850228 1.901390 -1.499667 0.000056 -0.000163 0.000050 6 C 2.135235 -0.192320 0.049819 0.000334 0.000125 -0.000229 7 H 1.656871 0.052001 2.041600 -0.000052 -0.000017 0.000013 8 C 1.080460 -2.763979 -0.748940 0.006077 0.002110 -0.001391 9 O -1.005207 -3.485816 -0.139475 -0.007075 -0.002121 0.002002 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 9 xyz: 2(+) wall time: 2751.2 date: Sun Apr 24 11:46:50 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20294E-06 Largest S eigenvalue : 6.20294E-06 Time after variat. SCF: 2719.9 Time prior to 1st pass: 2719.9 Resetting Diis Total DFT energy = -551.617622567590 One electron energy = -1889.702008824820 Coulomb energy = 836.461717829069 Exchange-Corr. energy = -71.667413248719 Nuclear repulsion energy = 573.290081676880 Numeric. integr. density = 78.000036220458 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 0.000016 -0.000021 -0.000073 2 C -2.872236 2.361623 1.410615 0.000072 -0.000074 0.000034 3 O -3.112605 4.411605 2.340520 -0.000010 0.000018 0.000014 4 C -2.038667 1.997078 -1.314707 -0.000069 0.000126 -0.000051 5 C 0.850228 1.901390 -1.499667 -0.000032 -0.000122 0.000014 6 C 2.135235 -0.192320 0.049819 -0.000132 -0.000018 -0.000016 7 H 1.656871 0.052001 2.041600 -0.000070 -0.000012 0.000018 8 C 1.080460 -2.763979 -0.748940 -0.002218 -0.001890 0.000448 9 O -0.995207 -3.475816 -0.139475 0.002232 0.001869 -0.000386 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 9 xyz: 2(-) wall time: 2782.3 date: Sun Apr 24 11:47:21 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20501E-06 Largest S eigenvalue : 6.20501E-06 Time after variat. SCF: 2750.3 Time prior to 1st pass: 2750.3 Resetting Diis Total DFT energy = -551.617622598431 One electron energy = -1889.207702496085 Coulomb energy = 836.213896832818 Exchange-Corr. energy = -71.664856703900 Nuclear repulsion energy = 573.041039768735 Numeric. integr. density = 78.000035280258 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000118 0.000097 0.000040 2 C -2.872236 2.361623 1.410615 0.000069 -0.000161 0.000049 3 O -3.112605 4.411605 2.340520 -0.000012 0.000058 0.000023 4 C -2.038667 1.997078 -1.314707 -0.000078 0.000167 -0.000079 5 C 0.850228 1.901390 -1.499667 -0.000015 -0.000191 0.000016 6 C 2.135235 -0.192320 0.049819 0.000516 -0.000040 -0.000145 7 H 1.656871 0.052001 2.041600 -0.000054 -0.000013 0.000003 8 C 1.080460 -2.763979 -0.748940 0.002049 0.001954 -0.000418 9 O -0.995207 -3.495816 -0.139475 -0.002133 -0.001849 0.000314 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 9 xyz: 3(+) wall time: 2813.0 date: Sun Apr 24 11:47:52 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19988E-06 Largest S eigenvalue : 6.19988E-06 Time after variat. SCF: 2780.8 Time prior to 1st pass: 2780.8 Resetting Diis Total DFT energy = -551.617627071563 One electron energy = -1889.398810665559 Coulomb energy = 836.309753991988 Exchange-Corr. energy = -71.664890681730 Nuclear repulsion energy = 573.136320283737 Numeric. integr. density = 78.000034956504 Total iterative time = 17.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000001 -0.000109 -0.000007 2 C -2.872236 2.361623 1.410615 0.000098 -0.000015 -0.000036 3 O -3.112605 4.411605 2.340520 -0.000018 -0.000011 0.000029 4 C -2.038667 1.997078 -1.314707 -0.000085 0.000156 -0.000067 5 C 0.850228 1.901390 -1.499667 -0.000034 -0.000188 0.000013 6 C 2.135235 -0.192320 0.049819 0.000189 -0.000053 0.000078 7 H 1.656871 0.052001 2.041600 -0.000058 0.000022 0.000033 8 C 1.080460 -2.763979 -0.748940 0.001457 0.000478 -0.001328 9 O -0.995207 -3.485816 -0.129475 -0.002083 -0.000348 0.001258 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 9 xyz: 3(-) wall time: 2843.7 date: Sun Apr 24 11:48:23 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20801E-06 Largest S eigenvalue : 6.20801E-06 Time after variat. SCF: 2811.2 Time prior to 1st pass: 2811.2 Resetting Diis Total DFT energy = -551.617625938761 One electron energy = -1889.510298107778 Coulomb energy = 836.365569329529 Exchange-Corr. energy = -71.667371850140 Nuclear repulsion energy = 573.194474689628 Numeric. integr. density = 78.000036446799 Total iterative time = 17.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000102 0.000183 -0.000025 2 C -2.872236 2.361623 1.410615 0.000041 -0.000218 0.000121 3 O -3.112605 4.411605 2.340520 -0.000004 0.000087 0.000007 4 C -2.038667 1.997078 -1.314707 -0.000060 0.000139 -0.000064 5 C 0.850228 1.901390 -1.499667 -0.000011 -0.000129 0.000018 6 C 2.135235 -0.192320 0.049819 0.000194 -0.000009 -0.000243 7 H 1.656871 0.052001 2.041600 -0.000066 -0.000047 -0.000014 8 C 1.080460 -2.763979 -0.748940 -0.001594 -0.000420 0.001330 9 O -0.995207 -3.485816 -0.149475 0.002169 0.000372 -0.001311 10 O 2.576173 -4.114717 -2.220642 0.000000 0.000000 0.000000 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 10 xyz: 1(+) wall time: 2874.5 date: Sun Apr 24 11:48:54 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20397E-06 Largest S eigenvalue : 6.20397E-06 Time after variat. SCF: 2841.7 Time prior to 1st pass: 2841.7 Resetting Diis Total DFT energy = -551.617603864697 One electron energy = -1889.309724121253 Coulomb energy = 836.262328125739 Exchange-Corr. energy = -71.665742832512 Nuclear repulsion energy = 573.095534963329 Numeric. integr. density = 78.000036141274 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000063 0.000112 -0.000012 2 C -2.872236 2.361623 1.410615 0.000062 -0.000177 0.000068 3 O -3.112605 4.411605 2.340520 -0.000010 0.000070 0.000020 4 C -2.038667 1.997078 -1.314707 -0.000083 0.000149 -0.000074 5 C 0.850228 1.901390 -1.499667 -0.000019 -0.000169 0.000014 6 C 2.135235 -0.192320 0.049819 0.000198 -0.000014 0.000003 7 H 1.656871 0.052001 2.041600 -0.000047 -0.000011 0.000010 8 C 1.080460 -2.763979 -0.748940 -0.001681 0.000800 0.000902 9 O -0.995207 -3.485816 -0.139475 -0.000828 0.000294 0.000606 10 O 2.586173 -4.114717 -2.220642 0.005735 0.001159 -0.001603 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 10 xyz: 1(-) wall time: 2905.2 date: Sun Apr 24 11:49:24 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20395E-06 Largest S eigenvalue : 6.20395E-06 Time after variat. SCF: 2872.2 Time prior to 1st pass: 2872.2 Resetting Diis Total DFT energy = -551.617604290015 One electron energy = -1889.600534356389 Coulomb energy = 836.413520206329 Exchange-Corr. energy = -71.666538737370 Nuclear repulsion energy = 573.235948597415 Numeric. integr. density = 78.000035379492 Total iterative time = 17.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000040 -0.000036 -0.000019 2 C -2.872236 2.361623 1.410615 0.000078 -0.000057 0.000015 3 O -3.112605 4.411605 2.340520 -0.000012 0.000006 0.000016 4 C -2.038667 1.997078 -1.314707 -0.000064 0.000149 -0.000056 5 C 0.850228 1.901390 -1.499667 -0.000027 -0.000145 0.000016 6 C 2.135235 -0.192320 0.049819 0.000188 -0.000040 -0.000164 7 H 1.656871 0.052001 2.041600 -0.000078 -0.000015 0.000011 8 C 1.080460 -2.763979 -0.748940 0.001572 -0.000773 -0.000915 9 O -0.995207 -3.485816 -0.139475 0.000910 -0.000274 -0.000683 10 O 2.566173 -4.114717 -2.220642 -0.005619 -0.001074 0.001804 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 10 xyz: 2(+) wall time: 2936.0 date: Sun Apr 24 11:49:55 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19278E-06 Largest S eigenvalue : 6.19278E-06 Time after variat. SCF: 2902.7 Time prior to 1st pass: 2902.7 Resetting Diis Total DFT energy = -551.617612617623 One electron energy = -1889.725269127015 Coulomb energy = 836.472616244143 Exchange-Corr. energy = -71.668650547951 Nuclear repulsion energy = 573.303690813200 Numeric. integr. density = 78.000035078143 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000044 0.000035 -0.000012 2 C -2.872236 2.361623 1.410615 0.000063 -0.000102 0.000048 3 O -3.112605 4.411605 2.340520 -0.000007 0.000031 0.000014 4 C -2.038667 1.997078 -1.314707 -0.000075 0.000150 -0.000064 5 C 0.850228 1.901390 -1.499667 -0.000042 -0.000159 -0.000015 6 C 2.135235 -0.192320 0.049819 0.000377 -0.000207 -0.000415 7 H 1.656871 0.052001 2.041600 -0.000091 -0.000079 0.000004 8 C 1.080460 -2.763979 -0.748940 0.000345 -0.002131 -0.001028 9 O -0.995207 -3.485816 -0.139475 0.000115 0.000342 0.000031 10 O 2.576173 -4.104717 -2.220642 0.001145 0.003786 0.001537 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 10 xyz: 2(-) wall time: 2966.9 date: Sun Apr 24 11:50:26 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21498E-06 Largest S eigenvalue : 6.21498E-06 Time after variat. SCF: 2933.2 Time prior to 1st pass: 2933.2 Resetting Diis Total DFT energy = -551.617612746093 One electron energy = -1889.184781941401 Coulomb energy = 836.203173393631 Exchange-Corr. energy = -71.663629171494 Nuclear repulsion energy = 573.027624973171 Numeric. integr. density = 78.000036358564 Total iterative time = 17.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000059 0.000042 -0.000020 2 C -2.872236 2.361623 1.410615 0.000077 -0.000134 0.000035 3 O -3.112605 4.411605 2.340520 -0.000015 0.000046 0.000024 4 C -2.038667 1.997078 -1.314707 -0.000073 0.000145 -0.000067 5 C 0.850228 1.901390 -1.499667 -0.000004 -0.000156 0.000045 6 C 2.135235 -0.192320 0.049819 0.000013 0.000147 0.000250 7 H 1.656871 0.052001 2.041600 -0.000034 0.000051 0.000016 8 C 1.080460 -2.763979 -0.748940 -0.000472 0.002173 0.001028 9 O -0.995207 -3.485816 -0.139475 -0.000034 -0.000315 -0.000101 10 O 2.576173 -4.124717 -2.220642 -0.001070 -0.003794 -0.001336 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 10 xyz: 3(+) wall time: 2997.7 date: Sun Apr 24 11:50:57 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21137E-06 Largest S eigenvalue : 6.21137E-06 Time after variat. SCF: 2963.8 Time prior to 1st pass: 2963.8 Resetting Diis Total DFT energy = -551.617621466992 One electron energy = -1889.647095678669 Coulomb energy = 836.434673519595 Exchange-Corr. energy = -71.667809373926 Nuclear repulsion energy = 573.262610066007 Numeric. integr. density = 78.000035225106 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000046 0.000003 -0.000016 2 C -2.872236 2.361623 1.410615 0.000070 -0.000078 0.000031 3 O -3.112605 4.411605 2.340520 -0.000010 0.000020 0.000016 4 C -2.038667 1.997078 -1.314707 -0.000065 0.000151 -0.000051 5 C 0.850228 1.901390 -1.499667 -0.000060 -0.000196 -0.000040 6 C 2.135235 -0.192320 0.049819 0.000355 -0.000220 -0.000064 7 H 1.656871 0.052001 2.041600 -0.000069 -0.000017 0.000016 8 C 1.080460 -2.763979 -0.748940 0.000664 -0.001214 -0.001666 9 O -0.995207 -3.485816 -0.139475 0.000561 -0.000023 -0.000149 10 O 2.576173 -4.114717 -2.210642 -0.001708 0.001440 0.002151 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 10 xyz: 3(-) wall time: 3028.4 date: Sun Apr 24 11:51:28 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19647E-06 Largest S eigenvalue : 6.19647E-06 Time after variat. SCF: 2994.2 Time prior to 1st pass: 2994.2 Resetting Diis Total DFT energy = -551.617623346310 One electron energy = -1889.262522624226 Coulomb energy = 836.240896214647 Exchange-Corr. energy = -71.664460231402 Nuclear repulsion energy = 573.068463294670 Numeric. integr. density = 78.000036257855 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000057 0.000073 -0.000016 2 C -2.872236 2.361623 1.410615 0.000070 -0.000156 0.000053 3 O -3.112605 4.411605 2.340520 -0.000012 0.000057 0.000021 4 C -2.038667 1.997078 -1.314707 -0.000083 0.000145 -0.000079 5 C 0.850228 1.901390 -1.499667 0.000014 -0.000118 0.000071 6 C 2.135235 -0.192320 0.049819 0.000034 0.000163 -0.000095 7 H 1.656871 0.052001 2.041600 -0.000055 -0.000010 0.000003 8 C 1.080460 -2.763979 -0.748940 -0.000781 0.001244 0.001676 9 O -0.995207 -3.485816 -0.139475 -0.000475 0.000047 0.000076 10 O 2.576173 -4.114717 -2.230642 0.001716 -0.001448 -0.001960 11 N 4.860964 -0.146452 -0.412685 0.000000 0.000000 0.000000 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 11 xyz: 1(+) wall time: 3059.2 date: Sun Apr 24 11:51:58 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21776E-06 Largest S eigenvalue : 6.21776E-06 Time after variat. SCF: 3024.6 Time prior to 1st pass: 3024.6 Resetting Diis Total DFT energy = -551.617606642816 One electron energy = -1889.191661799560 Coulomb energy = 836.202418553360 Exchange-Corr. energy = -71.665196660405 Nuclear repulsion energy = 573.036833263789 Numeric. integr. density = 78.000035575079 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000065 0.000048 -0.000011 2 C -2.872236 2.361623 1.410615 0.000081 -0.000137 0.000027 3 O -3.112605 4.411605 2.340520 -0.000014 0.000052 0.000028 4 C -2.038667 1.997078 -1.314707 -0.000071 0.000181 -0.000084 5 C 0.850228 1.901390 -1.499667 -0.000332 -0.000145 0.000014 6 C 2.135235 -0.192320 0.049819 -0.001893 0.000109 0.000327 7 H 1.656871 0.052001 2.041600 -0.000266 -0.000020 0.000040 8 C 1.080460 -2.763979 -0.748940 -0.000318 -0.000044 -0.000001 9 O -0.995207 -3.485816 -0.139475 -0.000007 -0.000046 -0.000029 10 O 2.576173 -4.114717 -2.220642 -0.000005 -0.000055 0.000098 11 N 4.870964 -0.146452 -0.412685 0.005261 0.000970 0.001313 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 11 xyz: 1(-) wall time: 3090.0 date: Sun Apr 24 11:52:29 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19032E-06 Largest S eigenvalue : 6.19032E-06 Time after variat. SCF: 3055.0 Time prior to 1st pass: 3055.0 Resetting Diis Total DFT energy = -551.617604525367 One electron energy = -1889.719169528140 Coulomb energy = 836.473733489254 Exchange-Corr. energy = -71.667074943484 Nuclear repulsion energy = 573.294906457004 Numeric. integr. density = 78.000035862785 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000038 0.000027 -0.000021 2 C -2.872236 2.361623 1.410615 0.000060 -0.000096 0.000056 3 O -3.112605 4.411605 2.340520 -0.000009 0.000024 0.000009 4 C -2.038667 1.997078 -1.314707 -0.000076 0.000115 -0.000046 5 C 0.850228 1.901390 -1.499667 0.000290 -0.000172 0.000017 6 C 2.135235 -0.192320 0.049819 0.002357 -0.000164 -0.000502 7 H 1.656871 0.052001 2.041600 0.000143 -0.000007 -0.000022 8 C 1.080460 -2.763979 -0.748940 0.000186 0.000100 0.000022 9 O -0.995207 -3.485816 -0.139475 0.000084 0.000070 -0.000040 10 O 2.576173 -4.114717 -2.220642 0.000064 0.000033 0.000075 11 N 4.850964 -0.146452 -0.412685 -0.005498 -0.000839 -0.001099 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 11 xyz: 2(+) wall time: 3120.8 date: Sun Apr 24 11:53:00 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20707E-06 Largest S eigenvalue : 6.20707E-06 Time after variat. SCF: 3085.6 Time prior to 1st pass: 3085.6 Resetting Diis Total DFT energy = -551.617604767746 One electron energy = -1889.433415046833 Coulomb energy = 836.326190212919 Exchange-Corr. energy = -71.667008208486 Nuclear repulsion energy = 573.156628274654 Numeric. integr. density = 78.000035004618 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000050 0.000059 -0.000019 2 C -2.872236 2.361623 1.410615 0.000059 -0.000131 0.000070 3 O -3.112605 4.411605 2.340520 -0.000008 0.000044 0.000012 4 C -2.038667 1.997078 -1.314707 -0.000067 0.000123 -0.000040 5 C 0.850228 1.901390 -1.499667 0.000252 -0.000168 -0.000026 6 C 2.135235 -0.192320 0.049819 0.000015 -0.000851 0.000088 7 H 1.656871 0.052001 2.041600 -0.000033 -0.000001 0.000016 8 C 1.080460 -2.763979 -0.748940 -0.000292 -0.000027 0.000005 9 O -0.995207 -3.485816 -0.139475 -0.000067 -0.000055 -0.000023 10 O 2.576173 -4.114717 -2.220642 -0.000175 -0.000093 0.000078 11 N 4.860964 -0.136452 -0.412685 0.000870 0.005513 -0.002215 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 11 xyz: 2(-) wall time: 3151.6 date: Sun Apr 24 11:53:31 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20110E-06 Largest S eigenvalue : 6.20110E-06 Time after variat. SCF: 3116.1 Time prior to 1st pass: 3116.1 Resetting Diis Total DFT energy = -551.617606709905 One electron energy = -1889.476268606159 Coulomb energy = 836.349384513421 Exchange-Corr. energy = -71.665254672309 Nuclear repulsion energy = 573.174532055142 Numeric. integr. density = 78.000036369457 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000054 0.000017 -0.000011 2 C -2.872236 2.361623 1.410615 0.000082 -0.000101 0.000014 3 O -3.112605 4.411605 2.340520 -0.000014 0.000032 0.000024 4 C -2.038667 1.997078 -1.314707 -0.000080 0.000174 -0.000091 5 C 0.850228 1.901390 -1.499667 -0.000296 -0.000147 0.000057 6 C 2.135235 -0.192320 0.049819 0.000366 0.000792 -0.000248 7 H 1.656871 0.052001 2.041600 -0.000094 -0.000026 0.000005 8 C 1.080460 -2.763979 -0.748940 0.000161 0.000081 0.000014 9 O -0.995207 -3.485816 -0.139475 0.000141 0.000077 -0.000046 10 O 2.576173 -4.114717 -2.220642 0.000234 0.000075 0.000099 11 N 4.860964 -0.156452 -0.412685 -0.000955 -0.005255 0.002323 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 11 xyz: 3(+) wall time: 3182.4 date: Sun Apr 24 11:54:02 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21727E-06 Largest S eigenvalue : 6.21727E-06 Time after variat. SCF: 3146.6 Time prior to 1st pass: 3146.6 Resetting Diis Total DFT energy = -551.617609076357 One electron energy = -1889.467251465247 Coulomb energy = 836.343398349713 Exchange-Corr. energy = -71.667175857871 Nuclear repulsion energy = 573.173419897049 Numeric. integr. density = 78.000035335586 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000038 0.000028 0.000001 2 C -2.872236 2.361623 1.410615 0.000065 -0.000099 0.000015 3 O -3.112605 4.411605 2.340520 -0.000010 0.000038 0.000028 4 C -2.038667 1.997078 -1.314707 -0.000087 0.000189 -0.000069 5 C 0.850228 1.901390 -1.499667 -0.000254 -0.000156 0.000031 6 C 2.135235 -0.192320 0.049819 0.000321 0.000136 -0.000994 7 H 1.656871 0.052001 2.041600 0.000255 0.000020 0.000039 8 C 1.080460 -2.763979 -0.748940 0.000001 -0.000013 -0.000029 9 O -0.995207 -3.485816 -0.139475 -0.000003 0.000015 0.000002 10 O 2.576173 -4.114717 -2.220642 -0.000067 -0.000049 0.000140 11 N 4.860964 -0.146452 -0.402685 0.001181 -0.002219 0.004636 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 11 xyz: 3(-) wall time: 3213.2 date: Sun Apr 24 11:54:32 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19067E-06 Largest S eigenvalue : 6.19067E-06 Time after variat. SCF: 3177.0 Time prior to 1st pass: 3177.0 Resetting Diis Total DFT energy = -551.617611205576 One electron energy = -1889.442090899097 Coulomb energy = 836.332009577274 Exchange-Corr. energy = -71.665082663611 Nuclear repulsion energy = 573.157552779858 Numeric. integr. density = 78.000035984925 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000065 0.000047 -0.000031 2 C -2.872236 2.361623 1.410615 0.000075 -0.000133 0.000068 3 O -3.112605 4.411605 2.340520 -0.000012 0.000037 0.000009 4 C -2.038667 1.997078 -1.314707 -0.000060 0.000108 -0.000062 5 C 0.850228 1.901390 -1.499667 0.000208 -0.000159 -0.000001 6 C 2.135235 -0.192320 0.049819 0.000061 -0.000189 0.000830 7 H 1.656871 0.052001 2.041600 -0.000378 -0.000047 -0.000019 8 C 1.080460 -2.763979 -0.748940 -0.000134 0.000067 0.000048 9 O -0.995207 -3.485816 -0.139475 0.000078 0.000008 -0.000072 10 O 2.576173 -4.114717 -2.220642 0.000123 0.000030 0.000035 11 N 4.860964 -0.146452 -0.422685 -0.001252 0.002316 -0.004395 12 H -2.797054 -1.239662 1.777993 0.000000 0.000000 0.000000 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 12 xyz: 1(+) wall time: 3244.0 date: Sun Apr 24 11:55:03 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20283E-06 Largest S eigenvalue : 6.20283E-06 Time after variat. SCF: 3207.5 Time prior to 1st pass: 3207.5 Resetting Diis Total DFT energy = -551.617629987731 One electron energy = -1889.466534820817 Coulomb energy = 836.342906620980 Exchange-Corr. energy = -71.665844821542 Nuclear repulsion energy = 573.171843033648 Numeric. integr. density = 78.000036449253 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000523 0.000893 0.000665 2 C -2.872236 2.361623 1.410615 0.000047 -0.000096 -0.000073 3 O -3.112605 4.411605 2.340520 0.000042 -0.000035 0.000047 4 C -2.038667 1.997078 -1.314707 -0.000088 0.000137 -0.000049 5 C 0.850228 1.901390 -1.499667 -0.000016 -0.000166 0.000026 6 C 2.135235 -0.192320 0.049819 0.000188 -0.000030 -0.000071 7 H 1.656871 0.052001 2.041600 -0.000067 -0.000020 0.000004 8 C 1.080460 -2.763979 -0.748940 -0.000217 0.000021 0.000078 9 O -0.995207 -3.485816 -0.139475 0.000094 -0.000009 -0.000102 10 O 2.576173 -4.114717 -2.220642 0.000081 -0.000027 0.000056 11 N 4.860964 -0.146452 -0.412685 -0.000056 0.000080 0.000076 12 H -2.787054 -1.239662 1.777993 0.000501 -0.000723 -0.000589 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 12 xyz: 1(-) wall time: 3274.8 date: Sun Apr 24 11:55:34 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20510E-06 Largest S eigenvalue : 6.20510E-06 Time after variat. SCF: 3237.9 Time prior to 1st pass: 3237.9 Resetting Diis Total DFT energy = -551.617630519410 One electron energy = -1889.443369903637 Coulomb energy = 836.332824552517 Exchange-Corr. energy = -71.666417521956 Nuclear repulsion energy = 573.159332353666 Numeric. integr. density = 78.000035462855 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 0.000405 -0.000809 -0.000692 2 C -2.872236 2.361623 1.410615 0.000095 -0.000136 0.000155 3 O -3.112605 4.411605 2.340520 -0.000065 0.000110 -0.000010 4 C -2.038667 1.997078 -1.314707 -0.000060 0.000159 -0.000082 5 C 0.850228 1.901390 -1.499667 -0.000030 -0.000149 0.000004 6 C 2.135235 -0.192320 0.049819 0.000199 -0.000025 -0.000090 7 H 1.656871 0.052001 2.041600 -0.000057 -0.000006 0.000015 8 C 1.080460 -2.763979 -0.748940 0.000071 0.000033 -0.000054 9 O -0.995207 -3.485816 -0.139475 -0.000015 0.000033 0.000031 10 O 2.576173 -4.114717 -2.220642 -0.000019 0.000005 0.000116 11 N 4.860964 -0.146452 -0.412685 -0.000075 0.000059 0.000091 12 H -2.807054 -1.239662 1.777993 -0.000461 0.000733 0.000574 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 12 xyz: 2(+) wall time: 3305.6 date: Sun Apr 24 11:56:05 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20361E-06 Largest S eigenvalue : 6.20361E-06 Time after variat. SCF: 3268.5 Time prior to 1st pass: 3268.5 Resetting Diis Total DFT energy = -551.617614119482 One electron energy = -1889.494302400851 Coulomb energy = 836.353934653335 Exchange-Corr. energy = -71.667675984381 Nuclear repulsion energy = 573.190429612415 Numeric. integr. density = 78.000035858462 Total iterative time = 17.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 0.000716 -0.002993 -0.001677 2 C -2.872236 2.361623 1.410615 0.000122 -0.000609 -0.000095 3 O -3.112605 4.411605 2.340520 -0.000015 0.000082 0.000064 4 C -2.038667 1.997078 -1.314707 -0.000078 0.000178 -0.000069 5 C 0.850228 1.901390 -1.499667 -0.000043 -0.000157 0.000006 6 C 2.135235 -0.192320 0.049819 0.000187 -0.000026 -0.000066 7 H 1.656871 0.052001 2.041600 -0.000070 -0.000011 0.000005 8 C 1.080460 -2.763979 -0.748940 0.000095 0.000111 -0.000028 9 O -0.995207 -3.485816 -0.139475 -0.000091 -0.000089 0.000008 10 O 2.576173 -4.114717 -2.220642 -0.000053 -0.000004 0.000129 11 N 4.860964 -0.146452 -0.412685 -0.000067 0.000048 0.000080 12 H -2.797054 -1.229662 1.777993 -0.000728 0.003461 0.001711 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 12 xyz: 2(-) wall time: 3336.5 date: Sun Apr 24 11:56:36 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20436E-06 Largest S eigenvalue : 6.20436E-06 Time after variat. SCF: 3299.0 Time prior to 1st pass: 3299.0 Resetting Diis Total DFT energy = -551.617614639124 One electron energy = -1889.415963328492 Coulomb energy = 836.321934772005 Exchange-Corr. energy = -71.664601944648 Nuclear repulsion energy = 573.141015862011 Numeric. integr. density = 78.000035708806 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000789 0.002998 0.001580 2 C -2.872236 2.361623 1.410615 0.000020 0.000369 0.000175 3 O -3.112605 4.411605 2.340520 -0.000007 -0.000006 -0.000027 4 C -2.038667 1.997078 -1.314707 -0.000070 0.000118 -0.000061 5 C 0.850228 1.901390 -1.499667 -0.000003 -0.000158 0.000025 6 C 2.135235 -0.192320 0.049819 0.000201 -0.000030 -0.000095 7 H 1.656871 0.052001 2.041600 -0.000054 -0.000015 0.000015 8 C 1.080460 -2.763979 -0.748940 -0.000244 -0.000059 0.000052 9 O -0.995207 -3.485816 -0.139475 0.000174 0.000114 -0.000080 10 O 2.576173 -4.114717 -2.220642 0.000116 -0.000018 0.000042 11 N 4.860964 -0.146452 -0.412685 -0.000063 0.000091 0.000086 12 H -2.797054 -1.249662 1.777993 0.000719 -0.003365 -0.001650 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 12 xyz: 3(+) wall time: 3367.3 date: Sun Apr 24 11:57:06 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20285E-06 Largest S eigenvalue : 6.20285E-06 Time after variat. SCF: 3329.4 Time prior to 1st pass: 3329.4 Resetting Diis Total DFT energy = -551.617624041974 One electron energy = -1889.456062117854 Coulomb energy = 836.338348295560 Exchange-Corr. energy = -71.667034598843 Nuclear repulsion energy = 573.167124379162 Numeric. integr. density = 78.000036233196 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 0.000653 -0.001969 -0.001851 2 C -2.872236 2.361623 1.410615 -0.000047 -0.000016 0.000267 3 O -3.112605 4.411605 2.340520 0.000022 0.000165 0.000004 4 C -2.038667 1.997078 -1.314707 -0.000058 0.000185 -0.000081 5 C 0.850228 1.901390 -1.499667 -0.000025 -0.000162 0.000006 6 C 2.135235 -0.192320 0.049819 0.000193 -0.000023 -0.000071 7 H 1.656871 0.052001 2.041600 -0.000069 -0.000016 0.000009 8 C 1.080460 -2.763979 -0.748940 0.000063 0.000070 -0.000034 9 O -0.995207 -3.485816 -0.139475 -0.000070 0.000003 -0.000052 10 O 2.576173 -4.114717 -2.220642 -0.000024 -0.000005 0.000126 11 N 4.860964 -0.146452 -0.412685 -0.000069 0.000058 0.000078 12 H -2.797054 -1.239662 1.787993 -0.000576 0.001714 0.001689 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 12 xyz: 3(-) wall time: 3398.1 date: Sun Apr 24 11:57:37 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20513E-06 Largest S eigenvalue : 6.20513E-06 Time after variat. SCF: 3359.9 Time prior to 1st pass: 3359.9 Resetting Diis Total DFT energy = -551.617623826764 One electron energy = -1889.453936131564 Coulomb energy = 836.337416648708 Exchange-Corr. energy = -71.665231819696 Nuclear repulsion energy = 573.164127475787 Numeric. integr. density = 78.000035268878 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000744 0.002008 0.001821 2 C -2.872236 2.361623 1.410615 0.000186 -0.000215 -0.000185 3 O -3.112605 4.411605 2.340520 -0.000044 -0.000090 0.000032 4 C -2.038667 1.997078 -1.314707 -0.000090 0.000110 -0.000049 5 C 0.850228 1.901390 -1.499667 -0.000021 -0.000153 0.000025 6 C 2.135235 -0.192320 0.049819 0.000194 -0.000033 -0.000090 7 H 1.656871 0.052001 2.041600 -0.000055 -0.000010 0.000012 8 C 1.080460 -2.763979 -0.748940 -0.000209 -0.000017 0.000058 9 O -0.995207 -3.485816 -0.139475 0.000151 0.000022 -0.000018 10 O 2.576173 -4.114717 -2.220642 0.000086 -0.000017 0.000046 11 N 4.860964 -0.146452 -0.412685 -0.000061 0.000081 0.000088 12 H -2.797054 -1.239662 1.767993 0.000588 -0.001659 -0.001698 13 H -2.704989 3.629287 -2.367812 0.000000 0.000000 0.000000 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 13 xyz: 1(+) wall time: 3428.9 date: Sun Apr 24 11:58:08 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19854E-06 Largest S eigenvalue : 6.19854E-06 Time after variat. SCF: 3390.4 Time prior to 1st pass: 3390.4 Resetting Diis Total DFT energy = -551.617628491966 One electron energy = -1889.476333973728 Coulomb energy = 836.348302414173 Exchange-Corr. energy = -71.666762960688 Nuclear repulsion energy = 573.177166028276 Numeric. integr. density = 78.000036253085 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000057 0.000032 0.000019 2 C -2.872236 2.361623 1.410615 0.000097 -0.000204 0.000093 3 O -3.112605 4.411605 2.340520 -0.000015 0.000032 0.000015 4 C -2.038667 1.997078 -1.314707 -0.000800 0.000857 -0.000551 5 C 0.850228 1.901390 -1.499667 -0.000165 0.000118 -0.000166 6 C 2.135235 -0.192320 0.049819 0.000138 -0.000040 -0.000059 7 H 1.656871 0.052001 2.041600 -0.000061 -0.000016 0.000011 8 C 1.080460 -2.763979 -0.748940 -0.000084 0.000011 0.000012 9 O -0.995207 -3.485816 -0.139475 0.000052 0.000013 -0.000034 10 O 2.576173 -4.114717 -2.220642 0.000033 -0.000007 0.000087 11 N 4.860964 -0.146452 -0.412685 -0.000076 0.000083 0.000072 12 H -2.797054 -1.239662 1.777993 0.000010 0.000016 -0.000005 13 H -2.694989 3.629287 -2.367812 0.000836 -0.000782 0.000495 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 13 xyz: 1(-) wall time: 3459.8 date: Sun Apr 24 11:58:39 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20938E-06 Largest S eigenvalue : 6.20938E-06 Time after variat. SCF: 3420.8 Time prior to 1st pass: 3420.8 Resetting Diis Total DFT energy = -551.617628431067 One electron energy = -1889.433622162011 Coulomb energy = 836.327416850663 Exchange-Corr. energy = -71.665493785776 Nuclear repulsion energy = 573.154070666056 Numeric. integr. density = 78.000035201223 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000047 0.000044 -0.000050 2 C -2.872236 2.361623 1.410615 0.000043 -0.000029 -0.000010 3 O -3.112605 4.411605 2.340520 -0.000007 0.000044 0.000021 4 C -2.038667 1.997078 -1.314707 0.000661 -0.000557 0.000418 5 C 0.850228 1.901390 -1.499667 0.000115 -0.000431 0.000195 6 C 2.135235 -0.192320 0.049819 0.000248 -0.000016 -0.000104 7 H 1.656871 0.052001 2.041600 -0.000064 -0.000011 0.000010 8 C 1.080460 -2.763979 -0.748940 -0.000050 0.000042 0.000007 9 O -0.995207 -3.485816 -0.139475 0.000023 0.000009 -0.000035 10 O 2.576173 -4.114717 -2.220642 0.000025 -0.000012 0.000088 11 N 4.860964 -0.146452 -0.412685 -0.000054 0.000056 0.000094 12 H -2.797054 -1.239662 1.777993 0.000015 0.000001 -0.000005 13 H -2.714989 3.629287 -2.367812 -0.000861 0.000783 -0.000474 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 13 xyz: 2(+) wall time: 3490.6 date: Sun Apr 24 11:59:10 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20221E-06 Largest S eigenvalue : 6.20221E-06 Time after variat. SCF: 3451.3 Time prior to 1st pass: 3451.3 Resetting Diis Total DFT energy = -551.617620340567 One electron energy = -1889.418106246327 Coulomb energy = 836.319727808607 Exchange-Corr. energy = -71.664662279254 Nuclear repulsion energy = 573.145420376407 Numeric. integr. density = 78.000035927287 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000044 0.000044 -0.000014 2 C -2.872236 2.361623 1.410615 0.000039 -0.000094 0.000038 3 O -3.112605 4.411605 2.340520 -0.000008 0.000041 -0.000004 4 C -2.038667 1.997078 -1.314707 0.000633 -0.002140 0.001079 5 C 0.850228 1.901390 -1.499667 -0.000022 -0.000157 0.000005 6 C 2.135235 -0.192320 0.049819 0.000191 -0.000017 -0.000087 7 H 1.656871 0.052001 2.041600 -0.000064 -0.000013 0.000011 8 C 1.080460 -2.763979 -0.748940 -0.000075 0.000031 0.000013 9 O -0.995207 -3.485816 -0.139475 0.000044 0.000001 -0.000031 10 O 2.576173 -4.114717 -2.220642 0.000033 -0.000011 0.000084 11 N 4.860964 -0.146452 -0.412685 -0.000067 0.000071 0.000083 12 H -2.797054 -1.239662 1.777993 0.000013 0.000010 -0.000013 13 H -2.704989 3.639287 -2.367812 -0.000775 0.002431 -0.001222 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 13 xyz: 2(-) wall time: 3521.5 date: Sun Apr 24 11:59:41 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20572E-06 Largest S eigenvalue : 6.20572E-06 Time after variat. SCF: 3481.8 Time prior to 1st pass: 3481.8 Resetting Diis Total DFT energy = -551.617620084961 One electron energy = -1889.492020667422 Coulomb energy = 836.356084209935 Exchange-Corr. energy = -71.667607247499 Nuclear repulsion energy = 573.185923620024 Numeric. integr. density = 78.000035533048 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000060 0.000032 -0.000016 2 C -2.872236 2.361623 1.410615 0.000103 -0.000141 0.000044 3 O -3.112605 4.411605 2.340520 -0.000014 0.000035 0.000041 4 C -2.038667 1.997078 -1.314707 -0.000812 0.002490 -0.001256 5 C 0.850228 1.901390 -1.499667 -0.000024 -0.000159 0.000026 6 C 2.135235 -0.192320 0.049819 0.000196 -0.000039 -0.000075 7 H 1.656871 0.052001 2.041600 -0.000061 -0.000013 0.000009 8 C 1.080460 -2.763979 -0.748940 -0.000062 0.000022 0.000007 9 O -0.995207 -3.485816 -0.139475 0.000032 0.000023 -0.000039 10 O 2.576173 -4.114717 -2.220642 0.000026 -0.000008 0.000090 11 N 4.860964 -0.146452 -0.412685 -0.000063 0.000068 0.000083 12 H -2.797054 -1.239662 1.777993 0.000011 0.000008 0.000004 13 H -2.704989 3.619287 -2.367812 0.000788 -0.002481 0.001287 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 13 xyz: 3(+) wall time: 3552.3 date: Sun Apr 24 12:00:11 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20407E-06 Largest S eigenvalue : 6.20407E-06 Time after variat. SCF: 3512.3 Time prior to 1st pass: 3512.3 Resetting Diis Total DFT energy = -551.617625860446 One electron energy = -1889.489552595768 Coulomb energy = 836.354818729303 Exchange-Corr. energy = -71.667168036370 Nuclear repulsion energy = 573.184276042389 Numeric. integr. density = 78.000035757497 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000018 0.000048 -0.000081 2 C -2.872236 2.361623 1.410615 -0.000045 0.000174 -0.000139 3 O -3.112605 4.411605 2.340520 0.000002 0.000024 0.000056 4 C -2.038667 1.997078 -1.314707 -0.000557 0.001278 -0.001292 5 C 0.850228 1.901390 -1.499667 -0.000027 -0.000187 0.000028 6 C 2.135235 -0.192320 0.049819 0.000196 -0.000033 -0.000075 7 H 1.656871 0.052001 2.041600 -0.000060 -0.000014 0.000011 8 C 1.080460 -2.763979 -0.748940 -0.000075 0.000027 0.000014 9 O -0.995207 -3.485816 -0.139475 0.000046 0.000012 -0.000031 10 O 2.576173 -4.114717 -2.220642 0.000032 -0.000010 0.000085 11 N 4.860964 -0.146452 -0.412685 -0.000063 0.000069 0.000086 12 H -2.797054 -1.239662 1.777993 0.000013 -0.000008 -0.000008 13 H -2.704989 3.629287 -2.357812 0.000479 -0.001264 0.001339 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 13 xyz: 3(-) wall time: 3583.2 date: Sun Apr 24 12:00:42 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20391E-06 Largest S eigenvalue : 6.20391E-06 Time after variat. SCF: 3542.8 Time prior to 1st pass: 3542.8 Resetting Diis Total DFT energy = -551.617626130351 One electron energy = -1889.420492863529 Coulomb energy = 836.320943675044 Exchange-Corr. energy = -71.665092926742 Nuclear repulsion energy = 573.147015984876 Numeric. integr. density = 78.000035716194 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000086 0.000028 0.000051 2 C -2.872236 2.361623 1.410615 0.000185 -0.000404 0.000218 3 O -3.112605 4.411605 2.340520 -0.000024 0.000051 -0.000018 4 C -2.038667 1.997078 -1.314707 0.000400 -0.000959 0.001161 5 C 0.850228 1.901390 -1.499667 -0.000020 -0.000129 0.000002 6 C 2.135235 -0.192320 0.049819 0.000191 -0.000023 -0.000087 7 H 1.656871 0.052001 2.041600 -0.000065 -0.000012 0.000009 8 C 1.080460 -2.763979 -0.748940 -0.000061 0.000027 0.000006 9 O -0.995207 -3.485816 -0.139475 0.000030 0.000011 -0.000039 10 O 2.576173 -4.114717 -2.220642 0.000028 -0.000010 0.000089 11 N 4.860964 -0.146452 -0.412685 -0.000066 0.000070 0.000080 12 H -2.797054 -1.239662 1.777993 0.000011 0.000025 -0.000001 13 H -2.704989 3.629287 -2.377812 -0.000490 0.001247 -0.001318 14 H -2.878951 0.300782 -2.118025 0.000000 0.000000 0.000000 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 14 xyz: 1(+) wall time: 3614.0 date: Sun Apr 24 12:01:13 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21205E-06 Largest S eigenvalue : 6.21205E-06 Time after variat. SCF: 3573.2 Time prior to 1st pass: 3573.2 Resetting Diis Total DFT energy = -551.617627152500 One electron energy = -1889.486000913340 Coulomb energy = 836.352347719731 Exchange-Corr. energy = -71.666938883134 Nuclear repulsion energy = 573.182964924243 Numeric. integr. density = 78.000036236529 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000054 0.000043 -0.000021 2 C -2.872236 2.361623 1.410615 0.000115 -0.000031 0.000054 3 O -3.112605 4.411605 2.340520 -0.000025 0.000053 0.000061 4 C -2.038667 1.997078 -1.314707 -0.000980 -0.000778 -0.000504 5 C 0.850228 1.901390 -1.499667 -0.000181 -0.000446 -0.000115 6 C 2.135235 -0.192320 0.049819 0.000194 -0.000038 -0.000082 7 H 1.656871 0.052001 2.041600 -0.000061 -0.000012 0.000008 8 C 1.080460 -2.763979 -0.748940 -0.000102 0.000036 0.000007 9 O -0.995207 -3.485816 -0.139475 0.000056 0.000018 -0.000031 10 O 2.576173 -4.114717 -2.220642 0.000037 -0.000009 0.000086 11 N 4.860964 -0.146452 -0.412685 -0.000065 0.000075 0.000087 12 H -2.797054 -1.239662 1.777993 0.000019 0.000009 -0.000007 13 H -2.704989 3.629287 -2.367812 0.000037 0.000083 0.000068 14 H -2.868951 0.300782 -2.118025 0.001071 0.000968 0.000497 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 14 xyz: 1(-) wall time: 3644.8 date: Sun Apr 24 12:01:44 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19596E-06 Largest S eigenvalue : 6.19596E-06 Time after variat. SCF: 3603.7 Time prior to 1st pass: 3603.7 Resetting Diis Total DFT energy = -551.617627893641 One electron energy = -1889.423977611000 Coulomb energy = 836.323375917151 Exchange-Corr. energy = -71.665319498487 Nuclear repulsion energy = 573.148293298696 Numeric. integr. density = 78.000035266202 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000049 0.000032 -0.000011 2 C -2.872236 2.361623 1.410615 0.000025 -0.000201 0.000029 3 O -3.112605 4.411605 2.340520 0.000003 0.000023 -0.000024 4 C -2.038667 1.997078 -1.314707 0.000836 0.001061 0.000367 5 C 0.850228 1.901390 -1.499667 0.000131 0.000129 0.000145 6 C 2.135235 -0.192320 0.049819 0.000193 -0.000018 -0.000080 7 H 1.656871 0.052001 2.041600 -0.000064 -0.000014 0.000012 8 C 1.080460 -2.763979 -0.748940 -0.000033 0.000019 0.000013 9 O -0.995207 -3.485816 -0.139475 0.000020 0.000006 -0.000038 10 O 2.576173 -4.114717 -2.220642 0.000023 -0.000011 0.000088 11 N 4.860964 -0.146452 -0.412685 -0.000066 0.000064 0.000080 12 H -2.797054 -1.239662 1.777993 0.000005 0.000009 -0.000002 13 H -2.704989 3.629287 -2.367812 -0.000056 -0.000077 -0.000048 14 H -2.888951 0.300782 -2.118025 -0.000993 -0.001037 -0.000410 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 14 xyz: 2(+) wall time: 3675.6 date: Sun Apr 24 12:02:15 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20115E-06 Largest S eigenvalue : 6.20115E-06 Time after variat. SCF: 3634.2 Time prior to 1st pass: 3634.2 Resetting Diis Total DFT energy = -551.617619684756 One electron energy = -1889.475022271984 Coulomb energy = 836.347650553659 Exchange-Corr. energy = -71.667636718719 Nuclear repulsion energy = 573.177388752287 Numeric. integr. density = 78.000036334529 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000044 0.000049 -0.000008 2 C -2.872236 2.361623 1.410615 0.000082 -0.000178 0.000026 3 O -3.112605 4.411605 2.340520 -0.000015 0.000056 0.000005 4 C -2.038667 1.997078 -1.314707 -0.001037 -0.002305 -0.000983 5 C 0.850228 1.901390 -1.499667 -0.000027 -0.000130 0.000032 6 C 2.135235 -0.192320 0.049819 0.000184 -0.000028 -0.000076 7 H 1.656871 0.052001 2.041600 -0.000061 -0.000014 0.000009 8 C 1.080460 -2.763979 -0.748940 -0.000044 0.000017 0.000013 9 O -0.995207 -3.485816 -0.139475 0.000054 -0.000029 -0.000020 10 O 2.576173 -4.114717 -2.220642 0.000023 -0.000006 0.000090 11 N 4.860964 -0.146452 -0.412685 -0.000064 0.000068 0.000083 12 H -2.797054 -1.239662 1.777993 0.000007 0.000019 0.000005 13 H -2.704989 3.629287 -2.367812 -0.000107 -0.000182 -0.000090 14 H -2.878951 0.310782 -2.118025 0.001060 0.002629 0.001021 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 14 xyz: 2(-) wall time: 3706.4 date: Sun Apr 24 12:02:46 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20683E-06 Largest S eigenvalue : 6.20683E-06 Time after variat. SCF: 3664.7 Time prior to 1st pass: 3664.7 Resetting Diis Total DFT energy = -551.617618953469 One electron energy = -1889.435106267117 Coulomb energy = 836.328153484310 Exchange-Corr. energy = -71.664634226850 Nuclear repulsion energy = 573.153968056188 Numeric. integr. density = 78.000035166504 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000060 0.000027 -0.000024 2 C -2.872236 2.361623 1.410615 0.000059 -0.000055 0.000058 3 O -3.112605 4.411605 2.340520 -0.000007 0.000021 0.000032 4 C -2.038667 1.997078 -1.314707 0.000849 0.002541 0.000815 5 C 0.850228 1.901390 -1.499667 -0.000018 -0.000184 -0.000002 6 C 2.135235 -0.192320 0.049819 0.000202 -0.000028 -0.000086 7 H 1.656871 0.052001 2.041600 -0.000064 -0.000013 0.000012 8 C 1.080460 -2.763979 -0.748940 -0.000093 0.000036 0.000007 9 O -0.995207 -3.485816 -0.139475 0.000023 0.000051 -0.000049 10 O 2.576173 -4.114717 -2.220642 0.000036 -0.000014 0.000084 11 N 4.860964 -0.146452 -0.412685 -0.000066 0.000071 0.000083 12 H -2.797054 -1.239662 1.777993 0.000017 -0.000001 -0.000015 13 H -2.704989 3.629287 -2.367812 0.000087 0.000186 0.000109 14 H -2.878951 0.290782 -2.118025 -0.000941 -0.002649 -0.000905 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 14 xyz: 3(+) wall time: 3737.2 date: Sun Apr 24 12:03:16 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20655E-06 Largest S eigenvalue : 6.20655E-06 Time after variat. SCF: 3695.1 Time prior to 1st pass: 3695.1 Resetting Diis Total DFT energy = -551.617627371974 One electron energy = -1889.487764173337 Coulomb energy = 836.353592840153 Exchange-Corr. energy = -71.666972920898 Nuclear repulsion energy = 573.183516882107 Numeric. integr. density = 78.000036035579 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000036 0.000071 -0.000000 2 C -2.872236 2.361623 1.410615 -0.000098 -0.000418 -0.000029 3 O -3.112605 4.411605 2.340520 0.000036 0.000015 -0.000052 4 C -2.038667 1.997078 -1.314707 -0.000518 -0.000710 -0.001016 5 C 0.850228 1.901390 -1.499667 -0.000015 -0.000117 0.000028 6 C 2.135235 -0.192320 0.049819 0.000187 -0.000034 -0.000081 7 H 1.656871 0.052001 2.041600 -0.000061 -0.000013 0.000009 8 C 1.080460 -2.763979 -0.748940 -0.000100 0.000027 0.000026 9 O -0.995207 -3.485816 -0.139475 0.000056 0.000022 -0.000037 10 O 2.576173 -4.114717 -2.220642 0.000038 -0.000013 0.000077 11 N 4.860964 -0.146452 -0.412685 -0.000065 0.000070 0.000084 12 H -2.797054 -1.239662 1.777993 0.000007 0.000015 -0.000029 13 H -2.704989 3.629287 -2.367812 0.000075 0.000132 0.000087 14 H -2.878951 0.300782 -2.108025 0.000496 0.000929 0.001036 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 14 xyz: 3(-) wall time: 3768.1 date: Sun Apr 24 12:03:47 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20154E-06 Largest S eigenvalue : 6.20154E-06 Time after variat. SCF: 3725.6 Time prior to 1st pass: 3725.6 Resetting Diis Total DFT energy = -551.617628002909 One electron energy = -1889.422219523886 Coulomb energy = 836.322136296819 Exchange-Corr. energy = -71.665285580760 Nuclear repulsion energy = 573.147740804918 Numeric. integr. density = 78.000035441735 Total iterative time = 17.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000068 0.000006 -0.000031 2 C -2.872236 2.361623 1.410615 0.000239 0.000180 0.000107 3 O -3.112605 4.411605 2.340520 -0.000058 0.000062 0.000089 4 C -2.038667 1.997078 -1.314707 0.000363 0.000996 0.000891 5 C 0.850228 1.901390 -1.499667 -0.000033 -0.000198 0.000004 6 C 2.135235 -0.192320 0.049819 0.000199 -0.000021 -0.000081 7 H 1.656871 0.052001 2.041600 -0.000064 -0.000013 0.000011 8 C 1.080460 -2.763979 -0.748940 -0.000039 0.000025 -0.000005 9 O -0.995207 -3.485816 -0.139475 0.000021 0.000004 -0.000033 10 O 2.576173 -4.114717 -2.220642 0.000022 -0.000007 0.000097 11 N 4.860964 -0.146452 -0.412685 -0.000065 0.000068 0.000083 12 H -2.797054 -1.239662 1.777993 0.000017 0.000003 0.000022 13 H -2.704989 3.629287 -2.367812 -0.000094 -0.000126 -0.000067 14 H -2.878951 0.300782 -2.128025 -0.000410 -0.000999 -0.000961 15 H 1.608383 3.701667 -0.837006 0.000000 0.000000 0.000000 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 15 xyz: 1(+) wall time: 3799.0 date: Sun Apr 24 12:04:18 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20720E-06 Largest S eigenvalue : 6.20720E-06 Time after variat. SCF: 3756.1 Time prior to 1st pass: 3756.1 Resetting Diis Total DFT energy = -551.617628165872 One electron energy = -1889.433855335449 Coulomb energy = 836.327965754377 Exchange-Corr. energy = -71.665464691566 Nuclear repulsion energy = 573.153726106766 Numeric. integr. density = 78.000035240874 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000052 0.000042 -0.000010 2 C -2.872236 2.361623 1.410615 0.000078 -0.000147 0.000024 3 O -3.112605 4.411605 2.340520 -0.000005 0.000055 0.000021 4 C -2.038667 1.997078 -1.314707 -0.000246 -0.000137 -0.000173 5 C 0.850228 1.901390 -1.499667 -0.000835 -0.001014 -0.000290 6 C 2.135235 -0.192320 0.049819 0.000221 0.000112 -0.000048 7 H 1.656871 0.052001 2.041600 -0.000060 -0.000021 0.000015 8 C 1.080460 -2.763979 -0.748940 -0.000096 0.000028 -0.000011 9 O -0.995207 -3.485816 -0.139475 0.000049 0.000013 -0.000032 10 O 2.576173 -4.114717 -2.220642 0.000031 -0.000005 0.000097 11 N 4.860964 -0.146452 -0.412685 -0.000047 0.000079 0.000082 12 H -2.797054 -1.239662 1.777993 0.000011 0.000012 -0.000009 13 H -2.704989 3.629287 -2.367812 0.000002 0.000004 0.000006 14 H -2.878951 0.300782 -2.118025 -0.000023 -0.000033 0.000051 15 H 1.618383 3.701667 -0.837006 0.000938 0.000940 0.000359 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 15 xyz: 1(-) wall time: 3829.8 date: Sun Apr 24 12:04:49 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20094E-06 Largest S eigenvalue : 6.20094E-06 Time after variat. SCF: 3786.6 Time prior to 1st pass: 3786.6 Resetting Diis Total DFT energy = -551.617627594712 One electron energy = -1889.476143859519 Coulomb energy = 836.347774435513 Exchange-Corr. energy = -71.666793801706 Nuclear repulsion energy = 573.177535631000 Numeric. integr. density = 78.000036178333 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000052 0.000034 -0.000021 2 C -2.872236 2.361623 1.410615 0.000062 -0.000085 0.000059 3 O -3.112605 4.411605 2.340520 -0.000018 0.000021 0.000016 4 C -2.038667 1.997078 -1.314707 0.000102 0.000436 0.000043 5 C 0.850228 1.901390 -1.499667 0.000782 0.000708 0.000322 6 C 2.135235 -0.192320 0.049819 0.000166 -0.000168 -0.000115 7 H 1.656871 0.052001 2.041600 -0.000065 -0.000006 0.000006 8 C 1.080460 -2.763979 -0.748940 -0.000040 0.000026 0.000032 9 O -0.995207 -3.485816 -0.139475 0.000027 0.000011 -0.000038 10 O 2.576173 -4.114717 -2.220642 0.000028 -0.000015 0.000078 11 N 4.860964 -0.146452 -0.412685 -0.000083 0.000061 0.000084 12 H -2.797054 -1.239662 1.777993 0.000014 0.000006 -0.000001 13 H -2.704989 3.629287 -2.367812 -0.000022 0.000002 0.000012 14 H -2.878951 0.300782 -2.118025 0.000102 -0.000050 0.000028 15 H 1.598383 3.701667 -0.837006 -0.000981 -0.000885 -0.000386 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 15 xyz: 2(+) wall time: 3860.6 date: Sun Apr 24 12:05:20 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20216E-06 Largest S eigenvalue : 6.20216E-06 Time after variat. SCF: 3817.1 Time prior to 1st pass: 3817.1 Resetting Diis Total DFT energy = -551.617618570540 One electron energy = -1889.407832699377 Coulomb energy = 836.315377857379 Exchange-Corr. energy = -71.664540511335 Nuclear repulsion energy = 573.139376782793 Numeric. integr. density = 78.000035762948 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000053 0.000038 -0.000013 2 C -2.872236 2.361623 1.410615 0.000067 -0.000114 0.000044 3 O -3.112605 4.411605 2.340520 -0.000010 0.000039 0.000021 4 C -2.038667 1.997078 -1.314707 -0.000080 0.000171 -0.000056 5 C 0.850228 1.901390 -1.499667 -0.000864 -0.002637 -0.000750 6 C 2.135235 -0.192320 0.049819 0.000132 -0.000296 -0.000135 7 H 1.656871 0.052001 2.041600 -0.000067 -0.000002 0.000011 8 C 1.080460 -2.763979 -0.748940 -0.000031 0.000028 0.000051 9 O -0.995207 -3.485816 -0.139475 0.000022 0.000009 -0.000038 10 O 2.576173 -4.114717 -2.220642 0.000033 -0.000016 0.000074 11 N 4.860964 -0.146452 -0.412685 -0.000080 0.000090 0.000085 12 H -2.797054 -1.239662 1.777993 0.000016 0.000005 -0.000008 13 H -2.704989 3.629287 -2.367812 -0.000011 0.000010 0.000011 14 H -2.878951 0.300782 -2.118025 0.000049 -0.000035 0.000037 15 H 1.608383 3.711667 -0.837006 0.000867 0.002744 0.000788 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 15 xyz: 2(-) wall time: 3891.5 date: Sun Apr 24 12:05:51 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20585E-06 Largest S eigenvalue : 6.20585E-06 Time after variat. SCF: 3847.6 Time prior to 1st pass: 3847.6 Resetting Diis Total DFT energy = -551.617618725357 One electron energy = -1889.502365533818 Coulomb energy = 836.360458169574 Exchange-Corr. energy = -71.667732073967 Nuclear repulsion energy = 573.192020712854 Numeric. integr. density = 78.000035649750 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000050 0.000038 -0.000018 2 C -2.872236 2.361623 1.410615 0.000073 -0.000120 0.000039 3 O -3.112605 4.411605 2.340520 -0.000012 0.000037 0.000016 4 C -2.038667 1.997078 -1.314707 -0.000068 0.000124 -0.000076 5 C 0.850228 1.901390 -1.499667 0.000859 0.002401 0.000815 6 C 2.135235 -0.192320 0.049819 0.000255 0.000243 -0.000028 7 H 1.656871 0.052001 2.041600 -0.000057 -0.000025 0.000010 8 C 1.080460 -2.763979 -0.748940 -0.000107 0.000025 -0.000030 9 O -0.995207 -3.485816 -0.139475 0.000055 0.000016 -0.000032 10 O 2.576173 -4.114717 -2.220642 0.000027 -0.000005 0.000100 11 N 4.860964 -0.146452 -0.412685 -0.000051 0.000049 0.000081 12 H -2.797054 -1.239662 1.777993 0.000008 0.000013 -0.000001 13 H -2.704989 3.629287 -2.367812 -0.000008 -0.000005 0.000009 14 H -2.878951 0.300782 -2.118025 0.000029 -0.000048 0.000043 15 H 1.608383 3.691667 -0.837006 -0.000954 -0.002757 -0.000847 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 15 xyz: 3(+) wall time: 3922.4 date: Sun Apr 24 12:06:22 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20559E-06 Largest S eigenvalue : 6.20559E-06 Time after variat. SCF: 3878.1 Time prior to 1st pass: 3878.1 Resetting Diis Total DFT energy = -551.617628620805 One electron energy = -1889.453188502546 Coulomb energy = 836.336926767094 Exchange-Corr. energy = -71.665596779180 Nuclear repulsion energy = 573.164229893827 Numeric. integr. density = 78.000035851303 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000049 0.000036 -0.000018 2 C -2.872236 2.361623 1.410615 0.000075 -0.000104 0.000044 3 O -3.112605 4.411605 2.340520 -0.000017 0.000038 0.000021 4 C -2.038667 1.997078 -1.314707 -0.000072 0.000168 -0.000059 5 C 0.850228 1.901390 -1.499667 -0.000343 -0.000960 -0.000786 6 C 2.135235 -0.192320 0.049819 0.000250 0.000182 -0.000038 7 H 1.656871 0.052001 2.041600 -0.000054 -0.000017 0.000021 8 C 1.080460 -2.763979 -0.748940 -0.000109 0.000035 -0.000021 9 O -0.995207 -3.485816 -0.139475 0.000053 0.000013 -0.000031 10 O 2.576173 -4.114717 -2.220642 0.000031 -0.000002 0.000105 11 N 4.860964 -0.146452 -0.412685 -0.000050 0.000064 0.000085 12 H -2.797054 -1.239662 1.777993 0.000009 0.000013 -0.000003 13 H -2.704989 3.629287 -2.367812 -0.000016 0.000000 0.000009 14 H -2.878951 0.300782 -2.118025 0.000046 -0.000037 0.000048 15 H 1.608383 3.701667 -0.827006 0.000350 0.000852 0.000821 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 15 xyz: 3(-) wall time: 3953.2 date: Sun Apr 24 12:06:52 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20245E-06 Largest S eigenvalue : 6.20245E-06 Time after variat. SCF: 3908.6 Time prior to 1st pass: 3908.6 Resetting Diis Total DFT energy = -551.617628518013 One electron energy = -1889.456732540682 Coulomb energy = 836.338780760349 Exchange-Corr. energy = -71.666660330193 Nuclear repulsion energy = 573.166983592512 Numeric. integr. density = 78.000035621767 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000055 0.000040 -0.000013 2 C -2.872236 2.361623 1.410615 0.000065 -0.000129 0.000041 3 O -3.112605 4.411605 2.340520 -0.000005 0.000038 0.000015 4 C -2.038667 1.997078 -1.314707 -0.000076 0.000128 -0.000071 5 C 0.850228 1.901390 -1.499667 0.000298 0.000648 0.000810 6 C 2.135235 -0.192320 0.049819 0.000137 -0.000238 -0.000123 7 H 1.656871 0.052001 2.041600 -0.000071 -0.000010 0.000000 8 C 1.080460 -2.763979 -0.748940 -0.000024 0.000019 0.000040 9 O -0.995207 -3.485816 -0.139475 0.000021 0.000010 -0.000038 10 O 2.576173 -4.114717 -2.220642 0.000027 -0.000018 0.000070 11 N 4.860964 -0.146452 -0.412685 -0.000080 0.000075 0.000082 12 H -2.797054 -1.239662 1.777993 0.000015 0.000004 -0.000007 13 H -2.704989 3.629287 -2.367812 -0.000005 0.000006 0.000009 14 H -2.878951 0.300782 -2.118025 0.000033 -0.000047 0.000031 15 H 1.608383 3.701667 -0.847006 -0.000398 -0.000790 -0.000839 16 H 1.400821 1.683481 -3.476909 0.000000 0.000000 0.000000 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 16 xyz: 1(+) wall time: 3984.1 date: Sun Apr 24 12:07:23 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20817E-06 Largest S eigenvalue : 6.20817E-06 Time after variat. SCF: 3939.1 Time prior to 1st pass: 3939.1 Resetting Diis Total DFT energy = -551.617628972876 One electron energy = -1889.441562973640 Coulomb energy = 836.331094500093 Exchange-Corr. energy = -71.665615460313 Nuclear repulsion energy = 573.158454960984 Numeric. integr. density = 78.000035223083 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000044 0.000025 0.000002 2 C -2.872236 2.361623 1.410615 0.000007 -0.000118 -0.000008 3 O -3.112605 4.411605 2.340520 -0.000003 0.000052 0.000038 4 C -2.038667 1.997078 -1.314707 -0.000207 0.000191 0.000267 5 C 0.850228 1.901390 -1.499667 -0.000669 -0.000094 0.000681 6 C 2.135235 -0.192320 0.049819 0.000221 -0.000038 -0.000221 7 H 1.656871 0.052001 2.041600 -0.000076 0.000010 -0.000002 8 C 1.080460 -2.763979 -0.748940 -0.000066 0.000016 0.000013 9 O -0.995207 -3.485816 -0.139475 0.000040 0.000010 -0.000037 10 O 2.576173 -4.114717 -2.220642 0.000027 -0.000008 0.000088 11 N 4.860964 -0.146452 -0.412685 -0.000052 0.000068 0.000084 12 H -2.797054 -1.239662 1.777993 0.000009 0.000014 -0.000003 13 H -2.704989 3.629287 -2.367812 0.000004 0.000006 0.000006 14 H -2.878951 0.300782 -2.118025 0.000056 -0.000048 0.000037 15 H 1.608383 3.701667 -0.837006 0.000006 0.000034 -0.000129 16 H 1.410821 1.683481 -3.476909 0.000751 -0.000080 -0.000713 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 16 xyz: 1(-) wall time: 4015.0 date: Sun Apr 24 12:07:54 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19982E-06 Largest S eigenvalue : 6.19982E-06 Time after variat. SCF: 3969.6 Time prior to 1st pass: 3969.6 Resetting Diis Total DFT energy = -551.617629057852 One electron energy = -1889.468392057785 Coulomb energy = 836.344625301385 Exchange-Corr. energy = -71.666641293100 Nuclear repulsion energy = 573.172778991649 Numeric. integr. density = 78.000036239522 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000060 0.000051 -0.000032 2 C -2.872236 2.361623 1.410615 0.000134 -0.000115 0.000091 3 O -3.112605 4.411605 2.340520 -0.000019 0.000024 -0.000001 4 C -2.038667 1.997078 -1.314707 0.000061 0.000105 -0.000399 5 C 0.850228 1.901390 -1.499667 0.000615 -0.000221 -0.000650 6 C 2.135235 -0.192320 0.049819 0.000166 -0.000018 0.000058 7 H 1.656871 0.052001 2.041600 -0.000049 -0.000037 0.000022 8 C 1.080460 -2.763979 -0.748940 -0.000068 0.000038 0.000006 9 O -0.995207 -3.485816 -0.139475 0.000035 0.000014 -0.000032 10 O 2.576173 -4.114717 -2.220642 0.000031 -0.000011 0.000087 11 N 4.860964 -0.146452 -0.412685 -0.000078 0.000072 0.000082 12 H -2.797054 -1.239662 1.777993 0.000016 0.000003 -0.000006 13 H -2.704989 3.629287 -2.367812 -0.000023 -0.000001 0.000013 14 H -2.878951 0.300782 -2.118025 0.000023 -0.000035 0.000043 15 H 1.608383 3.701667 -0.837006 -0.000053 0.000033 0.000106 16 H 1.390821 1.683481 -3.476909 -0.000729 0.000134 0.000708 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 16 xyz: 2(+) wall time: 4045.9 date: Sun Apr 24 12:08:25 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19330E-06 Largest S eigenvalue : 6.19330E-06 Time after variat. SCF: 4000.1 Time prior to 1st pass: 4000.1 Resetting Diis Total DFT energy = -551.617629752534 One electron energy = -1889.444116289741 Coulomb energy = 836.333050274373 Exchange-Corr. energy = -71.666277667316 Nuclear repulsion energy = 573.159713930150 Numeric. integr. density = 78.000036127569 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000052 0.000039 -0.000017 2 C -2.872236 2.361623 1.410615 0.000071 -0.000109 0.000044 3 O -3.112605 4.411605 2.340520 -0.000008 0.000040 0.000019 4 C -2.038667 1.997078 -1.314707 -0.000081 0.000146 -0.000067 5 C 0.850228 1.901390 -1.499667 0.000052 -0.000691 -0.000290 6 C 2.135235 -0.192320 0.049819 0.000138 -0.000022 0.000186 7 H 1.656871 0.052001 2.041600 -0.000036 -0.000046 0.000038 8 C 1.080460 -2.763979 -0.748940 -0.000071 0.000042 0.000025 9 O -0.995207 -3.485816 -0.139475 0.000029 0.000005 -0.000037 10 O 2.576173 -4.114717 -2.220642 0.000031 -0.000009 0.000082 11 N 4.860964 -0.146452 -0.412685 -0.000077 0.000077 0.000070 12 H -2.797054 -1.239662 1.777993 0.000016 0.000006 -0.000005 13 H -2.704989 3.629287 -2.367812 -0.000008 0.000002 0.000006 14 H -2.878951 0.300782 -2.118025 0.000040 -0.000040 0.000044 15 H 1.608383 3.701667 -0.837006 0.000056 0.000011 -0.000281 16 H 1.400821 1.693481 -3.476909 -0.000097 0.000586 0.000284 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 16 xyz: 2(-) wall time: 4076.7 date: Sun Apr 24 12:08:56 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21474E-06 Largest S eigenvalue : 6.21474E-06 Time after variat. SCF: 4030.6 Time prior to 1st pass: 4030.6 Resetting Diis Total DFT energy = -551.617630128208 One electron energy = -1889.465813260789 Coulomb energy = 836.342657809732 Exchange-Corr. energy = -71.665977472358 Nuclear repulsion energy = 573.171502795207 Numeric. integr. density = 78.000035315299 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000052 0.000035 -0.000013 2 C -2.872236 2.361623 1.410615 0.000069 -0.000121 0.000040 3 O -3.112605 4.411605 2.340520 -0.000014 0.000035 0.000017 4 C -2.038667 1.997078 -1.314707 -0.000066 0.000151 -0.000064 5 C 0.850228 1.901390 -1.499667 -0.000100 0.000380 0.000332 6 C 2.135235 -0.192320 0.049819 0.000248 -0.000034 -0.000349 7 H 1.656871 0.052001 2.041600 -0.000088 0.000019 -0.000018 8 C 1.080460 -2.763979 -0.748940 -0.000055 0.000013 -0.000009 9 O -0.995207 -3.485816 -0.139475 0.000042 0.000017 -0.000031 10 O 2.576173 -4.114717 -2.220642 0.000026 -0.000009 0.000096 11 N 4.860964 -0.146452 -0.412685 -0.000053 0.000062 0.000096 12 H -2.797054 -1.239662 1.777993 0.000009 0.000011 -0.000004 13 H -2.704989 3.629287 -2.367812 -0.000010 0.000004 0.000014 14 H -2.878951 0.300782 -2.118025 0.000039 -0.000044 0.000035 15 H 1.608383 3.701667 -0.837006 -0.000104 0.000055 0.000256 16 H 1.400821 1.673481 -3.476909 0.000117 -0.000535 -0.000298 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 16 xyz: 3(+) wall time: 4107.6 date: Sun Apr 24 12:09:27 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20469E-06 Largest S eigenvalue : 6.20469E-06 Time after variat. SCF: 4061.1 Time prior to 1st pass: 4061.1 Resetting Diis Total DFT energy = -551.617616065599 One electron energy = -1889.504666047998 Coulomb energy = 836.361517381264 Exchange-Corr. energy = -71.667861434294 Nuclear repulsion energy = 573.193394035429 Numeric. integr. density = 78.000035675876 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000049 0.000038 -0.000014 2 C -2.872236 2.361623 1.410615 0.000067 -0.000123 0.000046 3 O -3.112605 4.411605 2.340520 -0.000009 0.000043 0.000022 4 C -2.038667 1.997078 -1.314707 -0.000062 0.000145 -0.000063 5 C 0.850228 1.901390 -1.499667 0.000652 -0.000467 -0.002970 6 C 2.135235 -0.192320 0.049819 0.000221 -0.000023 -0.000274 7 H 1.656871 0.052001 2.041600 -0.000076 0.000013 0.000006 8 C 1.080460 -2.763979 -0.748940 -0.000061 0.000020 0.000001 9 O -0.995207 -3.485816 -0.139475 0.000038 0.000017 -0.000033 10 O 2.576173 -4.114717 -2.220642 0.000024 -0.000004 0.000097 11 N 4.860964 -0.146452 -0.412685 -0.000060 0.000065 0.000099 12 H -2.797054 -1.239662 1.777993 0.000010 0.000008 -0.000005 13 H -2.704989 3.629287 -2.367812 -0.000005 0.000001 0.000013 14 H -2.878951 0.300782 -2.118025 0.000041 -0.000039 0.000044 15 H 1.608383 3.701667 -0.837006 -0.000004 0.000019 -0.000108 16 H 1.400821 1.683481 -3.466909 -0.000719 0.000327 0.003243 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 16 xyz: 3(-) wall time: 4138.5 date: Sun Apr 24 12:09:58 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20327E-06 Largest S eigenvalue : 6.20327E-06 Time after variat. SCF: 4091.7 Time prior to 1st pass: 4091.7 Resetting Diis Total DFT energy = -551.617616665256 One electron energy = -1889.405564174680 Coulomb energy = 836.314334055447 Exchange-Corr. energy = -71.664414555487 Nuclear repulsion energy = 573.138028009464 Numeric. integr. density = 78.000035773455 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000054 0.000038 -0.000017 2 C -2.872236 2.361623 1.410615 0.000073 -0.000111 0.000038 3 O -3.112605 4.411605 2.340520 -0.000013 0.000034 0.000015 4 C -2.038667 1.997078 -1.314707 -0.000086 0.000152 -0.000066 5 C 0.850228 1.901390 -1.499667 -0.000663 0.000137 0.002896 6 C 2.135235 -0.192320 0.049819 0.000165 -0.000033 0.000111 7 H 1.656871 0.052001 2.041600 -0.000049 -0.000040 0.000014 8 C 1.080460 -2.763979 -0.748940 -0.000077 0.000034 0.000019 9 O -0.995207 -3.485816 -0.139475 0.000038 0.000007 -0.000037 10 O 2.576173 -4.114717 -2.220642 0.000036 -0.000015 0.000078 11 N 4.860964 -0.146452 -0.412685 -0.000070 0.000074 0.000068 12 H -2.797054 -1.239662 1.777993 0.000015 0.000009 -0.000005 13 H -2.704989 3.629287 -2.367812 -0.000013 0.000005 0.000006 14 H -2.878951 0.300782 -2.118025 0.000038 -0.000044 0.000036 15 H 1.608383 3.701667 -0.837006 -0.000044 0.000047 0.000083 16 H 1.400821 1.683481 -3.486909 0.000701 -0.000259 -0.003144 17 H 4.151315 -3.156491 -2.361303 0.000000 0.000000 0.000000 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 17 xyz: 1(+) wall time: 4169.3 date: Sun Apr 24 12:10:28 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20244E-06 Largest S eigenvalue : 6.20244E-06 Time after variat. SCF: 4122.1 Time prior to 1st pass: 4122.1 Resetting Diis Total DFT energy = -551.617359438209 One electron energy = -1889.405754952000 Coulomb energy = 836.317372064838 Exchange-Corr. energy = -71.664150186936 Nuclear repulsion energy = 573.135173635889 Numeric. integr. density = 78.000040728451 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000037 0.000130 -0.000079 2 C -2.872236 2.361623 1.410615 0.000078 -0.000348 0.000066 3 O -3.112605 4.411605 2.340520 -0.000025 0.000161 0.000072 4 C -2.038667 1.997078 -1.314707 0.000092 0.000127 -0.000071 5 C 0.850228 1.901390 -1.499667 -0.000144 -0.000237 0.000085 6 C 2.135235 -0.192320 0.049819 0.000376 0.000058 -0.000208 7 H 1.656871 0.052001 2.041600 -0.000093 -0.000006 0.000079 8 C 1.080460 -2.763979 -0.748940 -0.000454 -0.000026 0.000117 9 O -0.995207 -3.485816 -0.139475 -0.000008 -0.000003 0.000006 10 O 2.576173 -4.114717 -2.220642 -0.003180 -0.001619 0.000476 11 N 4.860964 -0.146452 -0.412685 -0.000227 0.000121 0.000107 12 H -2.797054 -1.239662 1.777993 0.000001 0.000018 0.000003 13 H -2.704989 3.629287 -2.367812 -0.000013 0.000022 -0.000008 14 H -2.878951 0.300782 -2.118025 0.000032 -0.000052 0.000022 15 H 1.608383 3.701667 -0.837006 -0.000020 0.000040 -0.000006 16 H 1.400821 1.683481 -3.476909 0.000008 0.000030 -0.000005 17 H 4.161315 -3.156491 -2.361303 0.003632 0.001632 -0.000593 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 17 xyz: 1(-) wall time: 4200.2 date: Sun Apr 24 12:10:59 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20556E-06 Largest S eigenvalue : 6.20556E-06 Time after variat. SCF: 4152.6 Time prior to 1st pass: 4152.6 Resetting Diis Total DFT energy = -551.617612544938 One electron energy = -1889.504791046410 Coulomb energy = 836.358562453271 Exchange-Corr. energy = -71.667660872882 Nuclear repulsion energy = 573.196276921082 Numeric. integr. density = 78.000035204200 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000053 0.000046 -0.000012 2 C -2.872236 2.361623 1.410615 0.000069 -0.000122 0.000043 3 O -3.112605 4.411605 2.340520 -0.000011 0.000042 0.000020 4 C -2.038667 1.997078 -1.314707 -0.000073 0.000152 -0.000065 5 C 0.850228 1.901390 -1.499667 -0.000010 -0.000153 0.000014 6 C 2.135235 -0.192320 0.049819 0.000152 -0.000034 -0.000081 7 H 1.656871 0.052001 2.041600 -0.000046 -0.000005 0.000015 8 C 1.080460 -2.763979 -0.748940 0.000449 0.000063 -0.000188 9 O -0.995207 -3.485816 -0.139475 -0.000043 -0.000002 -0.000036 10 O 2.576173 -4.114717 -2.220642 0.003291 0.001703 -0.000278 11 N 4.860964 -0.146452 -0.412685 -0.000031 0.000015 0.000068 12 H -2.797054 -1.239662 1.777993 0.000016 -0.000001 -0.000012 13 H -2.704989 3.629287 -2.367812 -0.000008 0.000003 0.000011 14 H -2.878951 0.300782 -2.118025 0.000041 -0.000045 0.000040 15 H 1.608383 3.701667 -0.837006 -0.000027 0.000038 -0.000014 16 H 1.400821 1.683481 -3.476909 0.000007 0.000023 -0.000003 17 H 4.141315 -3.156491 -2.361303 -0.003750 -0.001688 0.000538 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 17 xyz: 2(+) wall time: 4231.0 date: Sun Apr 24 12:11:30 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20449E-06 Largest S eigenvalue : 6.20449E-06 Time after variat. SCF: 4183.0 Time prior to 1st pass: 4183.0 Resetting Diis Total DFT energy = -551.617625353873 One electron energy = -1889.454709691258 Coulomb energy = 836.337617827890 Exchange-Corr. energy = -71.665313938924 Nuclear repulsion energy = 573.164780448419 Numeric. integr. density = 78.000035707554 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000052 0.000023 -0.000016 2 C -2.872236 2.361623 1.410615 0.000073 -0.000110 0.000032 3 O -3.112605 4.411605 2.340520 -0.000013 0.000034 0.000021 4 C -2.038667 1.997078 -1.314707 -0.000074 0.000149 -0.000063 5 C 0.850228 1.901390 -1.499667 -0.000032 -0.000165 0.000013 6 C 2.135235 -0.192320 0.049819 0.000278 -0.000082 -0.000126 7 H 1.656871 0.052001 2.041600 -0.000073 -0.000013 0.000010 8 C 1.080460 -2.763979 -0.748940 0.000012 0.000292 0.000131 9 O -0.995207 -3.485816 -0.139475 0.000154 -0.000025 -0.000145 10 O 2.576173 -4.114717 -2.220642 -0.001889 -0.001627 0.000146 11 N 4.860964 -0.146452 -0.412685 -0.000031 0.000100 0.000131 12 H -2.797054 -1.239662 1.777993 0.000006 0.000028 0.000004 13 H -2.704989 3.629287 -2.367812 -0.000011 0.000002 0.000009 14 H -2.878951 0.300782 -2.118025 0.000038 -0.000039 0.000039 15 H 1.608383 3.701667 -0.837006 -0.000022 0.000028 -0.000010 16 H 1.400821 1.683481 -3.476909 0.000011 0.000026 0.000002 17 H 4.151315 -3.146491 -2.361303 0.001627 0.001397 -0.000139 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 17 xyz: 2(-) wall time: 4261.8 date: Sun Apr 24 12:12:01 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20343E-06 Largest S eigenvalue : 6.20343E-06 Time after variat. SCF: 4213.6 Time prior to 1st pass: 4213.6 Resetting Diis Total DFT energy = -551.617371575802 One electron energy = -1889.455576269029 Coulomb energy = 836.338199474730 Exchange-Corr. energy = -71.666484933963 Nuclear repulsion energy = 573.166490152460 Numeric. integr. density = 78.000040267439 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000038 0.000153 -0.000075 2 C -2.872236 2.361623 1.410615 0.000075 -0.000360 0.000078 3 O -3.112605 4.411605 2.340520 -0.000023 0.000168 0.000071 4 C -2.038667 1.997078 -1.314707 0.000092 0.000130 -0.000072 5 C 0.850228 1.901390 -1.499667 -0.000122 -0.000226 0.000086 6 C 2.135235 -0.192320 0.049819 0.000251 0.000104 -0.000166 7 H 1.656871 0.052001 2.041600 -0.000066 0.000002 0.000084 8 C 1.080460 -2.763979 -0.748940 -0.000015 -0.000256 -0.000204 9 O -0.995207 -3.485816 -0.139475 -0.000205 0.000018 0.000116 10 O 2.576173 -4.114717 -2.220642 0.001949 0.001642 0.000066 11 N 4.860964 -0.146452 -0.412685 -0.000225 0.000037 0.000045 12 H -2.797054 -1.239662 1.777993 0.000012 -0.000011 -0.000013 13 H -2.704989 3.629287 -2.367812 -0.000010 0.000023 -0.000007 14 H -2.878951 0.300782 -2.118025 0.000036 -0.000058 0.000023 15 H 1.608383 3.701667 -0.837006 -0.000025 0.000050 -0.000009 16 H 1.400821 1.683481 -3.476909 0.000004 0.000027 -0.000009 17 H 4.151315 -3.166491 -2.361303 -0.001698 -0.001380 0.000071 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 17 xyz: 3(+) wall time: 4292.6 date: Sun Apr 24 12:12:32 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20147E-06 Largest S eigenvalue : 6.20147E-06 Time after variat. SCF: 4244.2 Time prior to 1st pass: 4244.2 Resetting Diis Total DFT energy = -551.617630810378 One electron energy = -1889.474636004485 Coulomb energy = 836.346152538312 Exchange-Corr. energy = -71.666383174225 Nuclear repulsion energy = 573.177235830019 Numeric. integr. density = 78.000036347388 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000054 0.000035 -0.000017 2 C -2.872236 2.361623 1.410615 0.000071 -0.000116 0.000041 3 O -3.112605 4.411605 2.340520 -0.000012 0.000038 0.000019 4 C -2.038667 1.997078 -1.314707 -0.000073 0.000151 -0.000067 5 C 0.850228 1.901390 -1.499667 -0.000021 -0.000159 0.000025 6 C 2.135235 -0.192320 0.049819 0.000232 -0.000055 -0.000122 7 H 1.656871 0.052001 2.041600 -0.000066 -0.000015 0.000011 8 C 1.080460 -2.763979 -0.748940 0.000229 0.000215 -0.000044 9 O -0.995207 -3.485816 -0.139475 0.000091 -0.000059 -0.000035 10 O 2.576173 -4.114717 -2.220642 0.000223 -0.000062 -0.000240 11 N 4.860964 -0.146452 -0.412685 -0.000061 0.000128 0.000031 12 H -2.797054 -1.239662 1.777993 0.000012 0.000012 0.000000 13 H -2.704989 3.629287 -2.367812 -0.000011 0.000003 0.000009 14 H -2.878951 0.300782 -2.118025 0.000038 -0.000043 0.000040 15 H 1.608383 3.701667 -0.837006 -0.000024 0.000035 -0.000015 16 H 1.400821 1.683481 -3.476909 0.000007 0.000030 -0.000004 17 H 4.151315 -3.156491 -2.351303 -0.000581 -0.000090 0.000421 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 17 xyz: 3(-) wall time: 4323.5 date: Sun Apr 24 12:13:03 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20642E-06 Largest S eigenvalue : 6.20642E-06 Time after variat. SCF: 4274.8 Time prior to 1st pass: 4274.8 Resetting Diis Total DFT energy = -551.617376265299 One electron energy = -1889.435465750698 Coulomb energy = 836.329582135977 Exchange-Corr. energy = -71.665408382042 Nuclear repulsion energy = 573.153915731464 Numeric. integr. density = 78.000039715668 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000034 0.000146 -0.000079 2 C -2.872236 2.361623 1.410615 0.000072 -0.000364 0.000082 3 O -3.112605 4.411605 2.340520 -0.000024 0.000166 0.000070 4 C -2.038667 1.997078 -1.314707 0.000088 0.000130 -0.000066 5 C 0.850228 1.901390 -1.499667 -0.000133 -0.000232 0.000068 6 C 2.135235 -0.192320 0.049819 0.000300 0.000073 -0.000171 7 H 1.656871 0.052001 2.041600 -0.000075 0.000007 0.000091 8 C 1.080460 -2.763979 -0.748940 -0.000221 -0.000199 -0.000039 9 O -0.995207 -3.485816 -0.139475 -0.000146 0.000054 0.000006 10 O 2.576173 -4.114717 -2.220642 -0.000229 0.000074 0.000464 11 N 4.860964 -0.146452 -0.412685 -0.000190 0.000011 0.000141 12 H -2.797054 -1.239662 1.777993 0.000005 0.000008 -0.000010 13 H -2.704989 3.629287 -2.367812 -0.000010 0.000024 -0.000009 14 H -2.878951 0.300782 -2.118025 0.000035 -0.000057 0.000021 15 H 1.608383 3.701667 -0.837006 -0.000020 0.000048 -0.000002 16 H 1.400821 1.683481 -3.476909 0.000009 0.000022 -0.000007 17 H 4.151315 -3.156491 -2.371303 0.000567 0.000122 -0.000490 18 H 5.851467 -0.640220 1.146762 0.000000 0.000000 0.000000 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 18 xyz: 1(+) wall time: 4354.4 date: Sun Apr 24 12:13:34 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20750E-06 Largest S eigenvalue : 6.20750E-06 Time after variat. SCF: 4305.3 Time prior to 1st pass: 4305.3 Resetting Diis Total DFT energy = -551.617623884007 One electron energy = -1889.413864867919 Coulomb energy = 836.319334137603 Exchange-Corr. energy = -71.665159397314 Nuclear repulsion energy = 573.142066243624 Numeric. integr. density = 78.000035896921 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000049 0.000036 -0.000014 2 C -2.872236 2.361623 1.410615 0.000072 -0.000115 0.000033 3 O -3.112605 4.411605 2.340520 -0.000011 0.000038 0.000021 4 C -2.038667 1.997078 -1.314707 -0.000074 0.000161 -0.000074 5 C 0.850228 1.901390 -1.499667 -0.000086 -0.000175 0.000035 6 C 2.135235 -0.192320 0.049819 0.000008 0.000070 -0.000388 7 H 1.656871 0.052001 2.041600 -0.000040 -0.000008 0.000012 8 C 1.080460 -2.763979 -0.748940 -0.000099 0.000034 0.000009 9 O -0.995207 -3.485816 -0.139475 0.000043 0.000009 -0.000032 10 O 2.576173 -4.114717 -2.220642 0.000038 -0.000007 0.000082 11 N 4.860964 -0.146452 -0.412685 -0.001575 0.000466 -0.001437 12 H -2.797054 -1.239662 1.777993 0.000010 0.000010 -0.000005 13 H -2.704989 3.629287 -2.367812 -0.000014 0.000002 0.000011 14 H -2.878951 0.300782 -2.118025 0.000041 -0.000041 0.000040 15 H 1.608383 3.701667 -0.837006 -0.000022 0.000034 -0.000011 16 H 1.400821 1.683481 -3.476909 0.000011 0.000024 -0.000004 17 H 4.151315 -3.156491 -2.361303 -0.000018 -0.000002 -0.000034 18 H 5.861467 -0.640220 1.146762 0.001690 -0.000486 0.001679 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 18 xyz: 1(-) wall time: 4385.3 date: Sun Apr 24 12:14:04 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20041E-06 Largest S eigenvalue : 6.20041E-06 Time after variat. SCF: 4335.9 Time prior to 1st pass: 4335.9 Resetting Diis Total DFT energy = -551.617624228452 One electron energy = -1889.496212868754 Coulomb energy = 836.356455847235 Exchange-Corr. energy = -71.667103543069 Nuclear repulsion energy = 573.189236336135 Numeric. integr. density = 78.000035543902 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000055 0.000041 -0.000018 2 C -2.872236 2.361623 1.410615 0.000068 -0.000120 0.000050 3 O -3.112605 4.411605 2.340520 -0.000011 0.000039 0.000016 4 C -2.038667 1.997078 -1.314707 -0.000074 0.000135 -0.000056 5 C 0.850228 1.901390 -1.499667 0.000040 -0.000140 -0.000006 6 C 2.135235 -0.192320 0.049819 0.000383 -0.000126 0.000229 7 H 1.656871 0.052001 2.041600 -0.000084 -0.000018 0.000007 8 C 1.080460 -2.763979 -0.748940 -0.000043 0.000019 0.000013 9 O -0.995207 -3.485816 -0.139475 0.000035 0.000016 -0.000038 10 O 2.576173 -4.114717 -2.220642 0.000023 -0.000014 0.000091 11 N 4.860964 -0.146452 -0.412685 0.001441 -0.000334 0.001629 12 H -2.797054 -1.239662 1.777993 0.000014 0.000008 -0.000004 13 H -2.704989 3.629287 -2.367812 -0.000004 0.000003 0.000009 14 H -2.878951 0.300782 -2.118025 0.000038 -0.000042 0.000039 15 H 1.608383 3.701667 -0.837006 -0.000026 0.000032 -0.000013 16 H 1.400821 1.683481 -3.476909 0.000006 0.000030 -0.000000 17 H 4.151315 -3.156491 -2.361303 -0.000018 0.000018 -0.000035 18 H 5.841467 -0.640220 1.146762 -0.001663 0.000446 -0.001773 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 18 xyz: 2(+) wall time: 4416.2 date: Sun Apr 24 12:14:35 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20379E-06 Largest S eigenvalue : 6.20379E-06 Time after variat. SCF: 4366.4 Time prior to 1st pass: 4366.4 Resetting Diis Total DFT energy = -551.617629401393 One electron energy = -1889.462256833605 Coulomb energy = 836.340447555542 Exchange-Corr. energy = -71.666581864551 Nuclear repulsion energy = 573.170761741221 Numeric. integr. density = 78.000035828256 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000055 0.000037 -0.000015 2 C -2.872236 2.361623 1.410615 0.000071 -0.000115 0.000045 3 O -3.112605 4.411605 2.340520 -0.000012 0.000037 0.000017 4 C -2.038667 1.997078 -1.314707 -0.000073 0.000149 -0.000062 5 C 0.850228 1.901390 -1.499667 0.000001 -0.000160 0.000013 6 C 2.135235 -0.192320 0.049819 0.000227 -0.000048 -0.000099 7 H 1.656871 0.052001 2.041600 -0.000077 -0.000007 0.000014 8 C 1.080460 -2.763979 -0.748940 -0.000084 0.000041 0.000005 9 O -0.995207 -3.485816 -0.139475 0.000033 0.000002 -0.000033 10 O 2.576173 -4.114717 -2.220642 0.000030 -0.000035 0.000096 11 N 4.860964 -0.146452 -0.412685 0.000190 -0.000531 0.000847 12 H -2.797054 -1.239662 1.777993 0.000013 0.000010 -0.000005 13 H -2.704989 3.629287 -2.367812 -0.000009 0.000003 0.000009 14 H -2.878951 0.300782 -2.118025 0.000040 -0.000043 0.000040 15 H 1.608383 3.701667 -0.837006 -0.000025 0.000036 -0.000011 16 H 1.400821 1.683481 -3.476909 0.000008 0.000025 -0.000002 17 H 4.151315 -3.156491 -2.361303 -0.000029 0.000035 -0.000056 18 H 5.851467 -0.630220 1.146762 -0.000454 0.000678 -0.001090 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 18 xyz: 2(-) wall time: 4447.0 date: Sun Apr 24 12:15:06 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20417E-06 Largest S eigenvalue : 6.20417E-06 Time after variat. SCF: 4396.9 Time prior to 1st pass: 4396.9 Resetting Diis Total DFT energy = -551.617628937802 One electron energy = -1889.447646542757 Coulomb energy = 836.335260267547 Exchange-Corr. energy = -71.665675972066 Nuclear repulsion energy = 573.160433309473 Numeric. integr. density = 78.000035627612 Total iterative time = 17.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000049 0.000039 -0.000016 2 C -2.872236 2.361623 1.410615 0.000070 -0.000120 0.000038 3 O -3.112605 4.411605 2.340520 -0.000010 0.000039 0.000020 4 C -2.038667 1.997078 -1.314707 -0.000075 0.000147 -0.000069 5 C 0.850228 1.901390 -1.499667 -0.000047 -0.000155 0.000017 6 C 2.135235 -0.192320 0.049819 0.000160 -0.000009 -0.000064 7 H 1.656871 0.052001 2.041600 -0.000048 -0.000019 0.000007 8 C 1.080460 -2.763979 -0.748940 -0.000054 0.000013 0.000015 9 O -0.995207 -3.485816 -0.139475 0.000043 0.000022 -0.000037 10 O 2.576173 -4.114717 -2.220642 0.000030 0.000014 0.000078 11 N 4.860964 -0.146452 -0.412685 -0.000325 0.000684 -0.000689 12 H -2.797054 -1.239662 1.777993 0.000011 0.000008 -0.000005 13 H -2.704989 3.629287 -2.367812 -0.000010 0.000002 0.000010 14 H -2.878951 0.300782 -2.118025 0.000039 -0.000040 0.000040 15 H 1.608383 3.701667 -0.837006 -0.000023 0.000030 -0.000013 16 H 1.400821 1.683481 -3.476909 0.000010 0.000028 -0.000002 17 H 4.151315 -3.156491 -2.361303 -0.000007 -0.000020 -0.000013 18 H 5.851467 -0.650220 1.146762 0.000484 -0.000736 0.001028 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 18 xyz: 3(+) wall time: 4477.9 date: Sun Apr 24 12:15:37 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20235E-06 Largest S eigenvalue : 6.20235E-06 Time after variat. SCF: 4427.4 Time prior to 1st pass: 4427.4 Resetting Diis Total DFT energy = -551.617616901960 One electron energy = -1889.419740900971 Coulomb energy = 836.321979788638 Exchange-Corr. energy = -71.664706051577 Nuclear repulsion energy = 573.144850261951 Numeric. integr. density = 78.000035640078 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000052 0.000039 -0.000018 2 C -2.872236 2.361623 1.410615 0.000070 -0.000120 0.000041 3 O -3.112605 4.411605 2.340520 -0.000011 0.000038 0.000018 4 C -2.038667 1.997078 -1.314707 -0.000066 0.000141 -0.000058 5 C 0.850228 1.901390 -1.499667 -0.000008 -0.000154 0.000017 6 C 2.135235 -0.192320 0.049819 0.000291 -0.000092 -0.000011 7 H 1.656871 0.052001 2.041600 -0.000052 -0.000018 0.000024 8 C 1.080460 -2.763979 -0.748940 -0.000095 0.000028 0.000015 9 O -0.995207 -3.485816 -0.139475 0.000050 0.000017 -0.000039 10 O 2.576173 -4.114717 -2.220642 0.000037 -0.000025 0.000088 11 N 4.860964 -0.146452 -0.412685 -0.001827 0.001204 -0.003000 12 H -2.797054 -1.239662 1.777993 0.000011 0.000011 -0.000003 13 H -2.704989 3.629287 -2.367812 -0.000007 0.000002 0.000010 14 H -2.878951 0.300782 -2.118025 0.000040 -0.000040 0.000040 15 H 1.608383 3.701667 -0.837006 -0.000023 0.000034 -0.000013 16 H 1.400821 1.683481 -3.476909 0.000010 0.000026 -0.000000 17 H 4.151315 -3.156491 -2.361303 -0.000031 0.000018 -0.000055 18 H 5.851467 -0.640220 1.156762 0.001713 -0.001065 0.003083 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 18 xyz: 3(-) wall time: 4508.7 date: Sun Apr 24 12:16:08 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20562E-06 Largest S eigenvalue : 6.20562E-06 Time after variat. SCF: 4457.9 Time prior to 1st pass: 4457.9 Resetting Diis Total DFT energy = -551.617616026826 One electron energy = -1889.490412229457 Coulomb energy = 836.353837242107 Exchange-Corr. energy = -71.667565864663 Nuclear repulsion energy = 573.186524825187 Numeric. integr. density = 78.000035767437 Total iterative time = 17.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000052 0.000038 -0.000013 2 C -2.872236 2.361623 1.410615 0.000070 -0.000115 0.000041 3 O -3.112605 4.411605 2.340520 -0.000011 0.000038 0.000019 4 C -2.038667 1.997078 -1.314707 -0.000081 0.000156 -0.000072 5 C 0.850228 1.901390 -1.499667 -0.000039 -0.000160 0.000013 6 C 2.135235 -0.192320 0.049819 0.000095 0.000037 -0.000152 7 H 1.656871 0.052001 2.041600 -0.000073 -0.000009 -0.000003 8 C 1.080460 -2.763979 -0.748940 -0.000046 0.000025 0.000007 9 O -0.995207 -3.485816 -0.139475 0.000027 0.000008 -0.000031 10 O 2.576173 -4.114717 -2.220642 0.000023 0.000004 0.000085 11 N 4.860964 -0.146452 -0.412685 0.001755 -0.001097 0.003226 12 H -2.797054 -1.239662 1.777993 0.000013 0.000007 -0.000007 13 H -2.704989 3.629287 -2.367812 -0.000011 0.000003 0.000010 14 H -2.878951 0.300782 -2.118025 0.000039 -0.000043 0.000040 15 H 1.608383 3.701667 -0.837006 -0.000025 0.000033 -0.000011 16 H 1.400821 1.683481 -3.476909 0.000007 0.000027 -0.000004 17 H 4.151315 -3.156491 -2.361303 -0.000005 -0.000002 -0.000014 18 H 5.851467 -0.640220 1.136762 -0.001744 0.001051 -0.003208 19 H 5.446672 1.594458 -0.941723 0.000000 0.000000 0.000000 atom: 19 xyz: 1(+) wall time: 4539.6 date: Sun Apr 24 12:16:39 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20363E-06 Largest S eigenvalue : 6.20363E-06 Time after variat. SCF: 4488.4 Time prior to 1st pass: 4488.4 Resetting Diis Total DFT energy = -551.617627605325 One electron energy = -1889.419987172259 Coulomb energy = 836.321964009121 Exchange-Corr. energy = -71.665506862859 Nuclear repulsion energy = 573.145902420673 Numeric. integr. density = 78.000034372962 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000052 0.000044 -0.000021 2 C -2.872236 2.361623 1.410615 0.000070 -0.000123 0.000051 3 O -3.112605 4.411605 2.340520 -0.000010 0.000038 0.000015 4 C -2.038667 1.997078 -1.314707 -0.000071 0.000151 -0.000066 5 C 0.850228 1.901390 -1.499667 -0.000010 -0.000179 0.000019 6 C 2.135235 -0.192320 0.049819 0.000054 -0.000371 0.000006 7 H 1.656871 0.052001 2.041600 -0.000078 -0.000017 0.000012 8 C 1.080460 -2.763979 -0.748940 -0.000127 0.000056 0.000045 9 O -0.995207 -3.485816 -0.139475 0.000025 -0.000012 -0.000042 10 O 2.576173 -4.114717 -2.220642 0.000049 -0.000010 0.000087 11 N 4.860964 -0.146452 -0.412685 -0.000954 -0.000916 0.000290 12 H -2.797054 -1.239662 1.777993 0.000015 0.000006 -0.000006 13 H -2.704989 3.629287 -2.367812 -0.000008 0.000002 0.000010 14 H -2.878951 0.300782 -2.118025 0.000044 -0.000041 0.000040 15 H 1.608383 3.701667 -0.837006 -0.000028 0.000048 -0.000010 16 H 1.400821 1.683481 -3.476909 0.000008 0.000027 -0.000008 17 H 4.151315 -3.156491 -2.361303 -0.000027 0.000003 -0.000045 18 H 5.851467 -0.640220 1.146762 0.000087 0.000176 -0.000085 19 H 5.456672 1.594458 -0.941723 0.001015 0.001116 -0.000293 atom: 19 xyz: 1(-) wall time: 4570.5 date: Sun Apr 24 12:17:10 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20445E-06 Largest S eigenvalue : 6.20445E-06 Time after variat. SCF: 4518.9 Time prior to 1st pass: 4518.9 Resetting Diis Total DFT energy = -551.617627592876 One electron energy = -1889.490015078298 Coulomb energy = 836.353790697583 Exchange-Corr. energy = -71.666751713681 Nuclear repulsion energy = 573.185348501520 Numeric. integr. density = 78.000037044273 Total iterative time = 17.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000051 0.000032 -0.000011 2 C -2.872236 2.361623 1.410615 0.000070 -0.000112 0.000031 3 O -3.112605 4.411605 2.340520 -0.000012 0.000038 0.000022 4 C -2.038667 1.997078 -1.314707 -0.000076 0.000145 -0.000065 5 C 0.850228 1.901390 -1.499667 -0.000036 -0.000135 0.000011 6 C 2.135235 -0.192320 0.049819 0.000337 0.000317 -0.000169 7 H 1.656871 0.052001 2.041600 -0.000047 -0.000010 0.000008 8 C 1.080460 -2.763979 -0.748940 -0.000013 -0.000002 -0.000023 9 O -0.995207 -3.485816 -0.139475 0.000053 0.000037 -0.000028 10 O 2.576173 -4.114717 -2.220642 0.000012 -0.000010 0.000087 11 N 4.860964 -0.146452 -0.412685 0.000811 0.001055 -0.000122 12 H -2.797054 -1.239662 1.777993 0.000010 0.000012 -0.000004 13 H -2.704989 3.629287 -2.367812 -0.000010 0.000003 0.000009 14 H -2.878951 0.300782 -2.118025 0.000036 -0.000042 0.000040 15 H 1.608383 3.701667 -0.837006 -0.000019 0.000018 -0.000014 16 H 1.400821 1.683481 -3.476909 0.000009 0.000026 0.000004 17 H 4.151315 -3.156491 -2.361303 -0.000009 0.000013 -0.000024 18 H 5.851467 -0.640220 1.146762 -0.000061 -0.000223 0.000017 19 H 5.436672 1.594458 -0.941723 -0.001003 -0.001161 0.000230 atom: 19 xyz: 2(+) wall time: 4601.4 date: Sun Apr 24 12:17:41 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21224E-06 Largest S eigenvalue : 6.21224E-06 Time after variat. SCF: 4549.4 Time prior to 1st pass: 4549.4 Resetting Diis Total DFT energy = -551.617613203659 One electron energy = -1889.415610182099 Coulomb energy = 836.320141406788 Exchange-Corr. energy = -71.664549053671 Nuclear repulsion energy = 573.142404625323 Numeric. integr. density = 78.000035622339 Total iterative time = 17.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000050 0.000038 -0.000016 2 C -2.872236 2.361623 1.410615 0.000072 -0.000117 0.000038 3 O -3.112605 4.411605 2.340520 -0.000012 0.000037 0.000019 4 C -2.038667 1.997078 -1.314707 -0.000074 0.000141 -0.000065 5 C 0.850228 1.901390 -1.499667 0.000008 -0.000133 0.000023 6 C 2.135235 -0.192320 0.049819 0.000212 -0.000027 -0.000135 7 H 1.656871 0.052001 2.041600 -0.000045 -0.000014 0.000007 8 C 1.080460 -2.763979 -0.748940 -0.000076 0.000024 0.000016 9 O -0.995207 -3.485816 -0.139475 0.000037 0.000015 -0.000034 10 O 2.576173 -4.114717 -2.220642 0.000021 -0.000017 0.000078 11 N 4.860964 -0.146452 -0.412685 -0.001202 -0.003652 0.001363 12 H -2.797054 -1.239662 1.777993 0.000011 0.000010 -0.000005 13 H -2.704989 3.629287 -2.367812 -0.000008 0.000002 0.000010 14 H -2.878951 0.300782 -2.118025 0.000040 -0.000039 0.000041 15 H 1.608383 3.701667 -0.837006 -0.000025 0.000030 -0.000022 16 H 1.400821 1.683481 -3.476909 0.000003 0.000030 -0.000004 17 H 4.151315 -3.156491 -2.361303 -0.000017 0.000007 -0.000016 18 H 5.851467 -0.640220 1.146762 -0.000016 -0.000118 -0.000056 19 H 5.446672 1.604458 -0.941723 0.001120 0.003784 -0.001243 atom: 19 xyz: 2(-) wall time: 4632.2 date: Sun Apr 24 12:18:11 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19572E-06 Largest S eigenvalue : 6.19572E-06 Time after variat. SCF: 4579.9 Time prior to 1st pass: 4579.9 Resetting Diis Total DFT energy = -551.617612283372 One electron energy = -1889.494627005488 Coulomb energy = 836.355713480472 Exchange-Corr. energy = -71.667726864909 Nuclear repulsion energy = 573.189028106552 Numeric. integr. density = 78.000035760390 Total iterative time = 17.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000054 0.000039 -0.000015 2 C -2.872236 2.361623 1.410615 0.000069 -0.000118 0.000045 3 O -3.112605 4.411605 2.340520 -0.000010 0.000040 0.000018 4 C -2.038667 1.997078 -1.314707 -0.000074 0.000155 -0.000066 5 C 0.850228 1.901390 -1.499667 -0.000054 -0.000181 0.000007 6 C 2.135235 -0.192320 0.049819 0.000174 -0.000030 -0.000025 7 H 1.656871 0.052001 2.041600 -0.000079 -0.000013 0.000013 8 C 1.080460 -2.763979 -0.748940 -0.000065 0.000029 0.000006 9 O -0.995207 -3.485816 -0.139475 0.000041 0.000010 -0.000036 10 O 2.576173 -4.114717 -2.220642 0.000040 -0.000005 0.000095 11 N 4.860964 -0.146452 -0.412685 0.001116 0.003890 -0.001241 12 H -2.797054 -1.239662 1.777993 0.000013 0.000008 -0.000005 13 H -2.704989 3.629287 -2.367812 -0.000011 0.000004 0.000009 14 H -2.878951 0.300782 -2.118025 0.000039 -0.000044 0.000038 15 H 1.608383 3.701667 -0.837006 -0.000022 0.000037 -0.000002 16 H 1.400821 1.683481 -3.476909 0.000014 0.000023 -0.000000 17 H 4.151315 -3.156491 -2.361303 -0.000019 0.000009 -0.000052 18 H 5.851467 -0.640220 1.146762 0.000042 0.000071 -0.000011 19 H 5.446672 1.584458 -0.941723 -0.001159 -0.003924 0.001223 atom: 19 xyz: 3(+) wall time: 4663.1 date: Sun Apr 24 12:18:42 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21455E-06 Largest S eigenvalue : 6.21455E-06 Time after variat. SCF: 4610.4 Time prior to 1st pass: 4610.4 Resetting Diis Total DFT energy = -551.617629575682 One electron energy = -1889.465563356546 Coulomb energy = 836.341774287730 Exchange-Corr. energy = -71.666616260487 Nuclear repulsion energy = 573.172775753621 Numeric. integr. density = 78.000035610508 Total iterative time = 17.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000052 0.000041 -0.000016 2 C -2.872236 2.361623 1.410615 0.000072 -0.000116 0.000046 3 O -3.112605 4.411605 2.340520 -0.000012 0.000038 0.000016 4 C -2.038667 1.997078 -1.314707 -0.000075 0.000150 -0.000074 5 C 0.850228 1.901390 -1.499667 -0.000046 -0.000156 0.000033 6 C 2.135235 -0.192320 0.049819 0.000268 0.000011 -0.000140 7 H 1.656871 0.052001 2.041600 -0.000046 -0.000007 0.000010 8 C 1.080460 -2.763979 -0.748940 -0.000068 0.000011 -0.000008 9 O -0.995207 -3.485816 -0.139475 0.000019 0.000004 -0.000027 10 O 2.576173 -4.114717 -2.220642 -0.000006 -0.000028 0.000081 11 N 4.860964 -0.146452 -0.412685 0.000068 0.000970 -0.000452 12 H -2.797054 -1.239662 1.777993 0.000014 0.000006 -0.000007 13 H -2.704989 3.629287 -2.367812 -0.000011 0.000004 0.000010 14 H -2.878951 0.300782 -2.118025 0.000039 -0.000043 0.000040 15 H 1.608383 3.701667 -0.837006 -0.000021 0.000029 -0.000006 16 H 1.400821 1.683481 -3.476909 0.000005 0.000021 -0.000009 17 H 4.151315 -3.156491 -2.361303 -0.000009 0.000027 -0.000002 18 H 5.851467 -0.640220 1.146762 0.000121 0.000295 -0.000138 19 H 5.446672 1.594458 -0.931723 -0.000259 -0.001256 0.000646 atom: 19 xyz: 3(-) wall time: 4693.9 date: Sun Apr 24 12:19:13 2016 NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Caching 1-el integrals WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.19352E-06 Largest S eigenvalue : 6.19352E-06 Time after variat. SCF: 4640.9 Time prior to 1st pass: 4640.9 Resetting Diis Total DFT energy = -551.617628978937 One electron energy = -1889.444332424661 Coulomb energy = 836.333932058293 Exchange-Corr. energy = -71.665641926858 Nuclear repulsion energy = 573.158413314289 Numeric. integr. density = 78.000035811715 Total iterative time = 17.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -3.245674 0.256662 2.758365 -0.000051 0.000036 -0.000015 2 C -2.872236 2.361623 1.410615 0.000069 -0.000118 0.000037 3 O -3.112605 4.411605 2.340520 -0.000010 0.000038 0.000020 4 C -2.038667 1.997078 -1.314707 -0.000073 0.000146 -0.000056 5 C 0.850228 1.901390 -1.499667 -0.000000 -0.000159 -0.000003 6 C 2.135235 -0.192320 0.049819 0.000119 -0.000067 -0.000022 7 H 1.656871 0.052001 2.041600 -0.000078 -0.000019 0.000011 8 C 1.080460 -2.763979 -0.748940 -0.000071 0.000042 0.000029 9 O -0.995207 -3.485816 -0.139475 0.000058 0.000020 -0.000043 10 O 2.576173 -4.114717 -2.220642 0.000066 0.000007 0.000093 11 N 4.860964 -0.146452 -0.412685 -0.000200 -0.000838 0.000631 12 H -2.797054 -1.239662 1.777993 0.000011 0.000012 -0.000003 13 H -2.704989 3.629287 -2.367812 -0.000007 0.000002 0.000010 14 H -2.878951 0.300782 -2.118025 0.000040 -0.000040 0.000040 15 H 1.608383 3.701667 -0.837006 -0.000026 0.000037 -0.000018 16 H 1.400821 1.683481 -3.476909 0.000012 0.000032 0.000005 17 H 4.151315 -3.156491 -2.361303 -0.000028 -0.000011 -0.000066 18 H 5.851467 -0.640220 1.146762 -0.000096 -0.000338 0.000071 19 H 5.446672 1.594458 -0.951723 0.000266 0.001216 -0.000721 finite difference hessian delta = 1.000000000000000E-002 1 2 3 4 5 6 7 8 1 0.0875 -0.0540 -0.1252 -0.0732 -0.0173 0.0463 0.0177 0.0044 2 -0.0540 0.6562 0.0634 -0.0370 -0.2100 0.1268 -0.0084 -0.1113 3 -0.1252 0.0634 0.3833 0.0480 0.0637 -0.2080 -0.0054 -0.0060 4 -0.0732 -0.0370 0.0480 0.2888 -0.0440 -0.1160 -0.0966 0.0722 5 -0.0173 -0.2100 0.0637 -0.0440 0.9552 0.1740 0.0782 -0.6428 6 0.0463 0.1268 -0.2080 -0.1160 0.1740 0.6306 0.0466 -0.2715 7 0.0177 -0.0084 -0.0054 -0.0966 0.0782 0.0466 0.0507 -0.0790 8 0.0044 -0.1113 -0.0060 0.0722 -0.6428 -0.2715 -0.0790 0.7633 9 -0.0060 0.0169 0.0366 0.0441 -0.2679 -0.2504 -0.0541 0.2925 10 0.0158 -0.0050 0.0109 -0.0973 0.0028 0.0193 0.0195 0.0060 11 -0.0121 -0.0053 0.0336 -0.0011 -0.0814 -0.0030 0.0153 -0.0176 12 0.0106 0.0094 -0.0220 0.0232 -0.0058 -0.1809 0.0116 -0.0201 13 0.0007 0.0026 -0.0028 -0.0170 0.0043 0.0178 0.0016 -0.0040 14 0.0009 0.0006 0.0012 0.0048 -0.0038 -0.0012 -0.0014 0.0001 15 -0.0046 0.0017 -0.0031 0.0389 -0.0000 0.0042 -0.0036 -0.0025 16 -0.0009 -0.0003 0.0003 -0.0007 0.0015 -0.0009 0.0004 -0.0002 17 -0.0001 0.0005 0.0003 0.0005 -0.0010 -0.0018 0.0002 0.0009 18 -0.0024 0.0011 -0.0021 0.0015 -0.0046 0.0050 -0.0001 0.0005 19 -0.0007 -0.0015 0.0018 -0.0012 0.0042 -0.0011 0.0002 -0.0014 20 0.0003 -0.0004 0.0000 0.0014 0.0006 0.0001 -0.0004 -0.0005 21 0.0019 -0.0006 0.0005 -0.0011 0.0014 -0.0001 -0.0001 -0.0001 22 0.0026 -0.0168 -0.0003 0.0021 0.0148 -0.0063 -0.0006 -0.0073 23 -0.0008 -0.0067 -0.0008 0.0025 0.0014 -0.0048 -0.0009 -0.0005 24 -0.0013 0.0046 -0.0005 -0.0003 -0.0064 0.0013 -0.0000 0.0028 25 -0.0016 0.0190 0.0031 -0.0024 -0.0131 0.0074 0.0005 0.0070 26 0.0067 -0.0059 -0.0056 0.0002 0.0044 -0.0007 0.0001 -0.0020 27 0.0050 -0.0146 0.0009 0.0029 0.0102 -0.0079 -0.0007 -0.0049 28 -0.0011 0.0074 0.0004 -0.0008 -0.0060 0.0027 0.0001 0.0032 29 0.0007 -0.0003 0.0004 -0.0007 0.0016 0.0007 0.0004 -0.0008 30 0.0006 -0.0035 0.0000 0.0000 0.0039 -0.0011 0.0001 -0.0019 31 -0.0014 0.0011 0.0005 0.0010 -0.0020 -0.0015 -0.0002 0.0014 32 0.0002 0.0021 -0.0004 -0.0011 -0.0015 0.0028 0.0003 0.0006 33 0.0013 -0.0010 0.0016 -0.0005 0.0017 -0.0026 0.0001 0.0001 34 -0.0464 0.0851 0.0678 -0.0024 0.0020 -0.0114 0.0053 -0.0073 35 0.0752 -0.2995 -0.1629 0.0051 -0.0489 -0.0135 -0.0004 0.0044 36 0.0698 -0.1988 -0.1836 -0.0116 0.0100 0.0226 0.0033 0.0128 37 -0.0005 -0.0006 0.0035 0.0027 -0.0087 0.0051 -0.0004 -0.0006 38 0.0008 0.0006 0.0001 -0.0032 0.0023 -0.0003 0.0003 0.0003 39 0.0034 0.0010 -0.0066 -0.0115 0.0289 -0.0179 0.0013 -0.0013 40 -0.0003 0.0005 -0.0005 0.0045 0.0085 0.0013 -0.0014 0.0015 41 0.0008 0.0011 0.0008 0.0012 -0.0062 -0.0016 -0.0004 0.0017 42 0.0016 0.0033 0.0016 -0.0168 -0.0299 -0.0068 0.0047 -0.0024 43 -0.0000 0.0004 0.0006 0.0008 -0.0031 -0.0017 0.0007 0.0017 44 -0.0002 -0.0000 0.0002 -0.0003 0.0003 0.0002 0.0001 0.0001 45 0.0003 -0.0002 -0.0003 0.0005 0.0012 0.0001 -0.0006 -0.0000 46 0.0008 -0.0013 0.0017 -0.0064 -0.0002 -0.0049 0.0008 0.0014 47 -0.0000 0.0002 -0.0002 0.0001 0.0006 0.0002 0.0003 0.0003 48 0.0002 0.0000 0.0001 -0.0003 -0.0006 0.0004 0.0002 0.0004 49 0.0008 0.0042 -0.0034 0.0005 -0.0113 0.0012 -0.0007 0.0060 50 -0.0007 -0.0065 0.0029 -0.0001 0.0125 -0.0023 0.0005 -0.0067 51 -0.0010 -0.0056 0.0031 -0.0001 0.0124 -0.0020 0.0006 -0.0064 52 0.0003 -0.0003 0.0002 0.0002 0.0002 -0.0008 0.0000 -0.0001 53 -0.0003 -0.0001 0.0000 0.0001 0.0002 0.0003 -0.0001 -0.0001 54 0.0000 0.0001 -0.0003 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 55 -0.0001 0.0006 -0.0005 -0.0000 -0.0006 0.0010 0.0001 -0.0000 56 0.0002 -0.0001 -0.0000 0.0001 0.0000 -0.0003 -0.0001 -0.0001 57 -0.0001 0.0002 -0.0001 0.0002 0.0001 0.0005 -0.0001 -0.0000 9 10 11 12 13 14 15 16 1 -0.0060 0.0158 -0.0121 0.0106 0.0007 0.0009 -0.0046 -0.0009 2 0.0169 -0.0050 -0.0053 0.0094 0.0026 0.0006 0.0017 -0.0003 3 0.0366 0.0109 0.0336 -0.0220 -0.0028 0.0012 -0.0031 0.0003 4 0.0441 -0.0973 -0.0011 0.0232 -0.0170 0.0048 0.0389 -0.0007 5 -0.2679 0.0028 -0.0814 -0.0058 0.0043 -0.0038 -0.0000 0.0015 6 -0.2504 0.0193 -0.0030 -0.1809 0.0178 -0.0012 0.0042 -0.0009 7 -0.0541 0.0195 0.0153 0.0116 0.0016 -0.0014 -0.0036 0.0004 8 0.2925 0.0060 -0.0176 -0.0201 -0.0040 0.0001 -0.0025 -0.0002 9 0.2395 0.0098 -0.0457 -0.0189 -0.0043 -0.0016 -0.0046 0.0002 10 0.0098 0.4579 0.0143 0.0393 -0.1846 0.0008 0.0117 -0.0152 11 -0.0457 0.0143 0.6577 -0.0150 0.0000 -0.0786 0.0007 0.0228 12 -0.0189 0.0393 -0.0150 0.5198 0.0035 0.0006 -0.0789 -0.0154 13 -0.0043 -0.1846 0.0000 0.0035 0.4911 0.0366 -0.0198 -0.0895 14 -0.0016 0.0008 -0.0786 0.0006 0.0366 0.5416 0.0523 0.0352 15 -0.0046 0.0117 0.0007 -0.0789 -0.0198 0.0523 0.5745 -0.0232 16 0.0002 -0.0152 0.0228 -0.0154 -0.0895 0.0352 -0.0232 0.5129 17 0.0007 0.0044 -0.0002 -0.0015 0.0117 -0.1288 0.0369 0.0086 18 -0.0014 -0.0007 -0.0054 0.0013 -0.0128 0.0456 -0.1103 -0.0534 19 -0.0001 0.0011 -0.0006 0.0000 0.0034 -0.0020 -0.0157 -0.0596 20 -0.0004 -0.0007 0.0009 -0.0005 -0.0043 0.0029 0.0260 0.0040 21 0.0000 0.0004 -0.0002 0.0003 0.0009 0.0001 -0.0180 0.0530 22 -0.0005 0.0013 0.0022 0.0017 0.0137 0.0125 0.0107 -0.0838 23 0.0016 0.0008 0.0004 0.0004 0.0035 -0.0345 0.0009 -0.0347 24 0.0005 -0.0015 -0.0004 -0.0017 0.0112 0.0171 0.0103 -0.0167 25 -0.0002 -0.0027 -0.0006 -0.0031 -0.0079 0.0006 -0.0035 -0.0141 26 -0.0004 0.0005 -0.0021 0.0014 -0.0009 0.0035 -0.0001 -0.0324 27 0.0011 -0.0013 0.0009 -0.0001 -0.0011 -0.0029 -0.0003 -0.0002 28 0.0002 -0.0010 0.0000 -0.0009 0.0004 -0.0012 -0.0001 0.0005 29 -0.0005 -0.0001 0.0003 0.0002 -0.0019 -0.0002 -0.0030 0.0182 30 -0.0002 0.0009 0.0003 0.0014 -0.0037 -0.0039 -0.0055 0.0160 31 0.0010 0.0003 0.0033 -0.0019 -0.0311 0.0013 -0.0001 -0.2125 32 -0.0006 0.0006 -0.0026 0.0025 0.0274 -0.0011 -0.0041 -0.0176 33 0.0009 -0.0013 0.0040 -0.0003 -0.0231 0.0002 0.0016 0.0130 34 0.0028 -0.0014 -0.0011 0.0016 0.0007 -0.0009 0.0011 -0.0005 35 0.0046 -0.0004 0.0030 -0.0004 -0.0020 0.0000 -0.0009 -0.0007 36 -0.0014 0.0016 0.0037 -0.0016 -0.0002 -0.0004 -0.0009 -0.0001 37 -0.0003 -0.0731 0.0707 -0.0484 -0.0140 0.0275 -0.0181 -0.0055 38 -0.0022 0.0722 -0.2315 0.1167 0.0001 0.0001 -0.0010 -0.0002 39 0.0037 -0.0478 0.1118 -0.1226 -0.0003 -0.0029 0.0013 0.0003 40 0.0042 -0.0908 -0.0919 -0.0436 -0.0156 -0.0287 -0.0130 0.0000 41 -0.0014 -0.0943 -0.2423 -0.0899 -0.0004 0.0027 0.0017 -0.0009 42 -0.0071 -0.0441 -0.0853 -0.0953 0.0009 0.0041 0.0012 -0.0006 43 0.0003 -0.0174 -0.0286 -0.0108 -0.0809 -0.0861 -0.0306 0.0027 44 0.0003 -0.0006 0.0023 0.0010 -0.0861 -0.2519 -0.0783 -0.0061 45 0.0003 0.0002 0.0020 0.0006 -0.0321 -0.0804 -0.0798 0.0057 46 0.0020 -0.0134 0.0043 0.0333 -0.0642 0.0064 0.0666 0.0027 47 0.0001 -0.0007 -0.0002 -0.0001 0.0076 -0.0536 -0.0311 -0.0055 48 0.0003 0.0012 -0.0004 0.0002 0.0657 -0.0302 -0.2933 0.0028 49 0.0026 0.0083 -0.0012 -0.0003 -0.0067 -0.0042 0.0035 0.0112 50 -0.0025 -0.0083 0.0010 0.0004 0.0045 0.0031 -0.0037 0.0014 51 -0.0026 -0.0081 0.0010 -0.0000 0.0056 0.0036 -0.0022 -0.0034 52 0.0002 0.0000 0.0013 -0.0009 -0.0063 -0.0018 0.0020 -0.0188 53 -0.0001 0.0001 0.0001 0.0004 0.0024 -0.0002 -0.0002 0.0034 54 -0.0000 0.0008 -0.0008 0.0007 0.0016 0.0003 0.0002 0.0098 55 -0.0003 0.0002 0.0003 -0.0000 0.0013 -0.0022 0.0004 -0.0142 56 0.0000 -0.0000 -0.0007 0.0001 0.0031 0.0024 0.0008 0.0019 57 -0.0002 -0.0001 0.0002 -0.0009 -0.0023 0.0002 0.0018 0.0075 17 18 19 20 21 22 23 24 1 -0.0001 -0.0024 -0.0007 0.0003 0.0019 0.0026 -0.0008 -0.0013 2 0.0005 0.0011 -0.0015 -0.0004 -0.0006 -0.0168 -0.0067 0.0046 3 0.0003 -0.0021 0.0018 0.0000 0.0005 -0.0003 -0.0008 -0.0005 4 0.0005 0.0015 -0.0012 0.0014 -0.0011 0.0021 0.0025 -0.0003 5 -0.0010 -0.0046 0.0042 0.0006 0.0014 0.0148 0.0014 -0.0064 6 -0.0018 0.0050 -0.0011 0.0001 -0.0001 -0.0063 -0.0048 0.0013 7 0.0002 -0.0001 0.0002 -0.0004 -0.0001 -0.0006 -0.0009 -0.0000 8 0.0009 0.0005 -0.0014 -0.0005 -0.0001 -0.0073 -0.0005 0.0028 9 0.0007 -0.0014 -0.0001 -0.0004 0.0000 -0.0005 0.0016 0.0005 10 0.0044 -0.0007 0.0011 -0.0007 0.0004 0.0013 0.0008 -0.0015 11 -0.0002 -0.0054 -0.0006 0.0009 -0.0002 0.0022 0.0004 -0.0004 12 -0.0015 0.0013 0.0000 -0.0005 0.0003 0.0017 0.0004 -0.0017 13 0.0117 -0.0128 0.0034 -0.0043 0.0009 0.0137 0.0035 0.0112 14 -0.1288 0.0456 -0.0020 0.0029 0.0001 0.0125 -0.0345 0.0171 15 0.0369 -0.1103 -0.0157 0.0260 -0.0180 0.0107 0.0009 0.0103 16 0.0086 -0.0534 -0.0596 0.0040 0.0530 -0.0838 -0.0347 -0.0167 17 0.4700 0.0204 0.0044 -0.0525 -0.0346 -0.0106 -0.1515 -0.0286 18 0.0204 0.6016 0.0500 -0.0353 -0.2990 -0.0143 -0.0248 -0.1044 19 0.0044 0.0500 0.0751 -0.0064 -0.0585 0.0037 0.0022 -0.0095 20 -0.0525 -0.0353 -0.0064 0.0608 0.0354 0.0059 -0.0045 -0.0340 21 -0.0346 -0.2990 -0.0585 0.0354 0.3213 0.0034 -0.0011 -0.0111 22 -0.0106 -0.0143 0.0037 0.0059 0.0034 0.9282 0.1691 -0.2413 23 -0.1515 -0.0248 0.0022 -0.0045 -0.0011 0.1691 0.5627 0.0893 24 -0.0286 -0.1044 -0.0095 -0.0340 -0.0111 -0.2413 0.0893 0.4189 25 -0.0156 0.0149 -0.0010 0.0004 -0.0003 -0.6258 -0.2129 0.1442 26 0.0011 0.0064 -0.0008 0.0001 0.0007 -0.2133 -0.1922 0.0433 27 -0.0022 0.0160 0.0004 0.0035 0.0024 0.1525 0.0449 -0.1329 28 0.0013 0.0083 0.0015 0.0002 -0.0001 -0.1626 0.0787 0.0908 29 -0.0177 -0.0332 -0.0029 -0.0065 -0.0006 0.0408 -0.2152 -0.1028 30 -0.0191 0.0015 -0.0007 -0.0003 0.0006 0.0722 -0.1229 -0.1671 31 0.0136 0.0415 -0.0204 -0.0007 0.0031 -0.0252 -0.0072 -0.0011 32 -0.0821 0.0168 0.0031 0.0012 0.0005 -0.0226 -0.0054 -0.0004 33 0.0162 -0.0912 0.0317 0.0034 0.0029 0.0068 -0.0040 -0.0038 34 -0.0002 0.0009 -0.0005 -0.0007 -0.0006 -0.0144 -0.0006 0.0066 35 0.0002 0.0015 -0.0008 0.0002 -0.0005 0.0170 0.0085 -0.0040 36 0.0005 0.0009 -0.0007 -0.0003 -0.0002 0.0136 0.0044 -0.0046 37 -0.0012 0.0023 0.0002 -0.0003 0.0000 -0.0017 -0.0015 0.0003 38 0.0011 -0.0006 -0.0002 -0.0000 0.0001 -0.0007 0.0004 0.0003 39 -0.0005 0.0006 0.0002 -0.0001 0.0001 -0.0007 -0.0000 0.0004 40 -0.0010 -0.0001 0.0001 0.0001 -0.0002 -0.0034 0.0008 -0.0003 41 0.0000 0.0005 0.0001 -0.0001 -0.0002 0.0025 -0.0010 0.0003 42 -0.0006 -0.0000 0.0001 -0.0000 -0.0001 -0.0030 0.0001 0.0016 43 0.0140 0.0033 0.0002 -0.0007 0.0004 -0.0028 0.0001 -0.0022 44 -0.0269 -0.0054 -0.0005 0.0011 0.0001 0.0038 0.0002 0.0041 45 0.0210 0.0043 0.0008 -0.0003 0.0010 -0.0043 0.0008 -0.0031 46 -0.0010 -0.0140 -0.0014 0.0024 -0.0012 0.0001 -0.0011 0.0003 47 0.0006 0.0268 0.0026 -0.0032 0.0028 -0.0008 0.0014 0.0017 48 0.0005 -0.0193 -0.0014 0.0027 -0.0004 0.0008 -0.0007 -0.0009 49 0.0046 -0.0064 -0.0024 -0.0000 0.0032 -0.0451 -0.0045 0.0152 50 -0.0093 0.0020 -0.0003 -0.0008 -0.0037 0.0014 0.0274 0.0168 51 -0.0064 0.0024 0.0004 -0.0011 -0.0040 0.0225 0.0207 -0.0002 52 0.0098 -0.0309 0.0022 0.0005 0.0003 -0.0028 0.0008 -0.0002 53 -0.0019 -0.0017 -0.0014 0.0006 0.0004 -0.0015 0.0014 -0.0005 54 -0.0064 0.0071 0.0010 -0.0004 0.0013 -0.0024 0.0001 0.0004 55 -0.0344 0.0088 -0.0015 -0.0003 0.0002 -0.0057 0.0029 0.0034 56 0.0001 -0.0055 0.0017 -0.0001 -0.0003 -0.0005 -0.0002 0.0005 57 0.0039 -0.0059 0.0016 0.0006 -0.0000 0.0002 -0.0015 -0.0019 25 26 27 28 29 30 31 32 1 -0.0016 0.0067 0.0050 -0.0011 0.0007 0.0006 -0.0014 0.0002 2 0.0190 -0.0059 -0.0146 0.0074 -0.0003 -0.0035 0.0011 0.0021 3 0.0031 -0.0056 0.0009 0.0004 0.0004 0.0000 0.0005 -0.0004 4 -0.0024 0.0002 0.0029 -0.0008 -0.0007 0.0000 0.0010 -0.0011 5 -0.0131 0.0044 0.0102 -0.0060 0.0016 0.0039 -0.0020 -0.0015 6 0.0074 -0.0007 -0.0079 0.0027 0.0007 -0.0011 -0.0015 0.0028 7 0.0005 0.0001 -0.0007 0.0001 0.0004 0.0001 -0.0002 0.0003 8 0.0070 -0.0020 -0.0049 0.0032 -0.0008 -0.0019 0.0014 0.0006 9 -0.0002 -0.0004 0.0011 0.0002 -0.0005 -0.0002 0.0010 -0.0006 10 -0.0027 0.0005 -0.0013 -0.0010 -0.0001 0.0009 0.0003 0.0006 11 -0.0006 -0.0021 0.0009 0.0000 0.0003 0.0003 0.0033 -0.0026 12 -0.0031 0.0014 -0.0001 -0.0009 0.0002 0.0014 -0.0019 0.0025 13 -0.0079 -0.0009 -0.0011 0.0004 -0.0019 -0.0037 -0.0311 0.0274 14 0.0006 0.0035 -0.0029 -0.0012 -0.0002 -0.0039 0.0013 -0.0011 15 -0.0035 -0.0001 -0.0003 -0.0001 -0.0030 -0.0055 -0.0001 -0.0041 16 -0.0141 -0.0324 -0.0002 0.0005 0.0182 0.0160 -0.2125 -0.0176 17 -0.0156 0.0011 -0.0022 0.0013 -0.0177 -0.0191 0.0136 -0.0821 18 0.0149 0.0064 0.0160 0.0083 -0.0332 0.0015 0.0415 0.0168 19 -0.0010 -0.0008 0.0004 0.0015 -0.0029 -0.0007 -0.0204 0.0031 20 0.0004 0.0001 0.0035 0.0002 -0.0065 -0.0003 -0.0007 0.0012 21 -0.0003 0.0007 0.0024 -0.0001 -0.0006 0.0006 0.0031 0.0005 22 -0.6258 -0.2133 0.1525 -0.1626 0.0408 0.0722 -0.0252 -0.0226 23 -0.2129 -0.1922 0.0449 0.0787 -0.2152 -0.1229 -0.0072 -0.0054 24 0.1442 0.0433 -0.1329 0.0908 -0.1028 -0.1671 -0.0011 -0.0004 25 0.7228 0.2183 -0.2103 -0.0869 0.0075 0.0518 -0.0046 -0.0104 26 0.2183 0.1859 -0.0355 0.0284 0.0329 -0.0035 -0.0058 -0.0066 27 -0.2103 -0.0355 0.1284 0.0645 0.0066 -0.0113 0.0006 0.0011 28 -0.0869 0.0284 0.0645 0.5677 0.1112 -0.1708 -0.0034 -0.0205 29 0.0075 0.0329 0.0066 0.1112 0.3790 0.1440 -0.0044 -0.0084 30 0.0518 -0.0035 -0.0113 -0.1708 0.1440 0.2056 0.0011 -0.0010 31 -0.0046 -0.0058 0.0006 -0.0034 -0.0044 0.0011 0.5380 0.0909 32 -0.0104 -0.0066 0.0011 -0.0205 -0.0084 -0.0010 0.0909 0.5384 33 -0.0040 0.0003 0.0037 -0.0095 -0.0040 0.0052 0.1211 -0.2268 34 0.0054 -0.0021 -0.0067 0.0050 -0.0016 -0.0030 0.0010 0.0011 35 -0.0132 -0.0102 0.0044 -0.0084 0.0007 0.0043 -0.0002 -0.0021 36 -0.0111 -0.0009 -0.0017 -0.0055 0.0006 0.0040 -0.0004 -0.0011 37 0.0015 0.0002 0.0001 0.0004 0.0003 -0.0001 -0.0011 0.0013 38 0.0006 -0.0011 0.0004 0.0003 -0.0001 -0.0003 -0.0002 0.0002 39 0.0008 0.0001 0.0004 0.0002 -0.0000 -0.0002 0.0002 -0.0000 40 0.0018 0.0006 0.0004 0.0007 0.0001 -0.0001 0.0000 0.0005 41 0.0016 -0.0040 0.0015 -0.0007 0.0004 0.0003 0.0001 -0.0001 42 0.0017 0.0009 -0.0002 0.0008 -0.0003 -0.0010 0.0000 0.0001 43 0.0011 0.0001 0.0003 0.0002 0.0005 0.0009 0.0018 0.0009 44 -0.0016 -0.0004 -0.0003 0.0003 -0.0006 -0.0013 -0.0015 0.0020 45 0.0016 0.0002 0.0003 0.0002 0.0008 0.0018 0.0015 -0.0006 46 0.0002 -0.0002 -0.0002 -0.0002 0.0001 0.0001 0.0013 -0.0002 47 -0.0006 -0.0006 -0.0003 0.0003 0.0000 -0.0007 -0.0012 0.0007 48 0.0000 0.0005 0.0002 -0.0006 0.0006 0.0009 0.0005 -0.0004 49 0.0017 -0.0001 0.0021 -0.3236 -0.1661 0.0377 -0.0098 0.0053 50 0.0179 -0.0021 -0.0130 -0.1919 -0.1634 0.0040 0.0097 0.0031 51 0.0118 -0.0057 -0.0020 0.0226 -0.0068 -0.0352 0.0064 0.0059 52 0.0004 -0.0003 0.0003 0.0007 0.0003 -0.0004 -0.1508 0.0400 53 -0.0005 -0.0010 0.0002 -0.0000 -0.0025 0.0009 0.0258 -0.0607 54 0.0011 0.0004 -0.0004 0.0007 -0.0015 0.0002 -0.1791 0.1150 55 -0.0014 -0.0024 -0.0007 0.0018 0.0000 -0.0000 -0.0882 -0.0985 56 -0.0002 0.0003 0.0001 -0.0009 -0.0006 -0.0009 -0.1159 -0.3771 57 -0.0019 -0.0008 0.0008 -0.0036 -0.0017 -0.0006 0.0134 0.0904 33 34 35 36 37 38 39 40 1 0.0013 -0.0464 0.0752 0.0698 -0.0005 0.0008 0.0034 -0.0003 2 -0.0010 0.0851 -0.2995 -0.1988 -0.0006 0.0006 0.0010 0.0005 3 0.0016 0.0678 -0.1629 -0.1836 0.0035 0.0001 -0.0066 -0.0005 4 -0.0005 -0.0024 0.0051 -0.0116 0.0027 -0.0032 -0.0115 0.0045 5 0.0017 0.0020 -0.0489 0.0100 -0.0087 0.0023 0.0289 0.0085 6 -0.0026 -0.0114 -0.0135 0.0226 0.0051 -0.0003 -0.0179 0.0013 7 0.0001 0.0053 -0.0004 0.0033 -0.0004 0.0003 0.0013 -0.0014 8 0.0001 -0.0073 0.0044 0.0128 -0.0006 0.0003 -0.0013 0.0015 9 0.0009 0.0028 0.0046 -0.0014 -0.0003 -0.0022 0.0037 0.0042 10 -0.0013 -0.0014 -0.0004 0.0016 -0.0731 0.0722 -0.0478 -0.0908 11 0.0040 -0.0011 0.0030 0.0037 0.0707 -0.2315 0.1118 -0.0919 12 -0.0003 0.0016 -0.0004 -0.0016 -0.0484 0.1167 -0.1226 -0.0436 13 -0.0231 0.0007 -0.0020 -0.0002 -0.0140 0.0001 -0.0003 -0.0156 14 0.0002 -0.0009 0.0000 -0.0004 0.0275 0.0001 -0.0029 -0.0287 15 0.0016 0.0011 -0.0009 -0.0009 -0.0181 -0.0010 0.0013 -0.0130 16 0.0130 -0.0005 -0.0007 -0.0001 -0.0055 -0.0002 0.0003 0.0000 17 0.0162 -0.0002 0.0002 0.0005 -0.0012 0.0011 -0.0005 -0.0010 18 -0.0912 0.0009 0.0015 0.0009 0.0023 -0.0006 0.0006 -0.0001 19 0.0317 -0.0005 -0.0008 -0.0007 0.0002 -0.0002 0.0002 0.0001 20 0.0034 -0.0007 0.0002 -0.0003 -0.0003 -0.0000 -0.0001 0.0001 21 0.0029 -0.0006 -0.0005 -0.0002 0.0000 0.0001 0.0001 -0.0002 22 0.0068 -0.0144 0.0170 0.0136 -0.0017 -0.0007 -0.0007 -0.0034 23 -0.0040 -0.0006 0.0085 0.0044 -0.0015 0.0004 -0.0000 0.0008 24 -0.0038 0.0066 -0.0040 -0.0046 0.0003 0.0003 0.0004 -0.0003 25 -0.0040 0.0054 -0.0132 -0.0111 0.0015 0.0006 0.0008 0.0018 26 0.0003 -0.0021 -0.0102 -0.0009 0.0002 -0.0011 0.0001 0.0006 27 0.0037 -0.0067 0.0044 -0.0017 0.0001 0.0004 0.0004 0.0004 28 -0.0095 0.0050 -0.0084 -0.0055 0.0004 0.0003 0.0002 0.0007 29 -0.0040 -0.0016 0.0007 0.0006 0.0003 -0.0001 -0.0000 0.0001 30 0.0052 -0.0030 0.0043 0.0040 -0.0001 -0.0003 -0.0002 -0.0001 31 0.1211 0.0010 -0.0002 -0.0004 -0.0011 -0.0002 0.0002 0.0000 32 -0.2268 0.0011 -0.0021 -0.0011 0.0013 0.0002 -0.0000 0.0005 33 0.4515 -0.0008 -0.0003 -0.0005 -0.0011 -0.0000 0.0003 0.0004 34 -0.0008 0.0481 -0.0726 -0.0582 -0.0003 0.0001 0.0001 0.0007 35 -0.0003 -0.0726 0.3413 0.1683 0.0008 0.0001 -0.0016 0.0000 36 -0.0005 -0.0582 0.1683 0.1693 0.0000 -0.0009 -0.0004 -0.0002 37 -0.0011 -0.0003 0.0008 0.0000 0.0849 -0.0782 0.0485 0.0046 38 -0.0000 0.0001 0.0001 -0.0009 -0.0782 0.2456 -0.1255 0.0080 39 0.0003 0.0001 -0.0016 -0.0004 0.0485 -0.1255 0.1329 0.0058 40 0.0004 0.0007 0.0000 -0.0002 0.0046 0.0080 0.0058 0.1032 41 0.0000 -0.0005 0.0010 0.0010 -0.0097 -0.0184 -0.0099 0.1002 42 0.0000 -0.0005 0.0006 -0.0025 0.0084 0.0129 0.0077 0.0453 43 -0.0001 -0.0002 0.0003 -0.0004 0.0012 0.0001 -0.0003 -0.0063 44 0.0002 0.0004 -0.0004 -0.0003 -0.0002 0.0007 0.0001 0.0010 45 0.0002 -0.0003 0.0004 0.0002 -0.0005 -0.0003 0.0000 0.0007 46 0.0001 -0.0004 0.0006 0.0002 0.0013 0.0004 -0.0003 0.0017 47 -0.0013 0.0004 -0.0003 -0.0000 0.0001 -0.0001 -0.0004 0.0000 48 0.0016 -0.0002 -0.0001 0.0000 0.0004 -0.0002 0.0003 0.0002 49 0.0019 -0.0007 0.0009 0.0007 -0.0003 0.0009 -0.0009 -0.0004 50 0.0043 -0.0003 0.0019 0.0009 -0.0000 -0.0010 0.0008 0.0001 51 -0.0055 0.0003 0.0002 0.0005 -0.0001 -0.0010 0.0009 0.0001 52 -0.1533 -0.0002 0.0001 -0.0001 -0.0005 -0.0001 0.0001 0.0001 53 0.0768 0.0001 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 54 -0.3113 -0.0001 0.0002 0.0002 0.0002 -0.0000 -0.0000 0.0000 55 0.0206 0.0003 -0.0003 -0.0001 0.0001 -0.0001 0.0000 0.0004 56 0.1302 -0.0001 0.0001 0.0000 0.0002 -0.0001 0.0001 0.0000 57 -0.0542 0.0001 -0.0003 -0.0002 -0.0002 0.0001 0.0000 -0.0000 41 42 43 44 45 46 47 48 1 0.0008 0.0016 -0.0000 -0.0002 0.0003 0.0008 -0.0000 0.0002 2 0.0011 0.0033 0.0004 -0.0000 -0.0002 -0.0013 0.0002 0.0000 3 0.0008 0.0016 0.0006 0.0002 -0.0003 0.0017 -0.0002 0.0001 4 0.0012 -0.0168 0.0008 -0.0003 0.0005 -0.0064 0.0001 -0.0003 5 -0.0062 -0.0299 -0.0031 0.0003 0.0012 -0.0002 0.0006 -0.0006 6 -0.0016 -0.0068 -0.0017 0.0002 0.0001 -0.0049 0.0002 0.0004 7 -0.0004 0.0047 0.0007 0.0001 -0.0006 0.0008 0.0003 0.0002 8 0.0017 -0.0024 0.0017 0.0001 -0.0000 0.0014 0.0003 0.0004 9 -0.0014 -0.0071 0.0003 0.0003 0.0003 0.0020 0.0001 0.0003 10 -0.0943 -0.0441 -0.0174 -0.0006 0.0002 -0.0134 -0.0007 0.0012 11 -0.2423 -0.0853 -0.0286 0.0023 0.0020 0.0043 -0.0002 -0.0004 12 -0.0899 -0.0953 -0.0108 0.0010 0.0006 0.0333 -0.0001 0.0002 13 -0.0004 0.0009 -0.0809 -0.0861 -0.0321 -0.0642 0.0076 0.0657 14 0.0027 0.0041 -0.0861 -0.2519 -0.0804 0.0064 -0.0536 -0.0302 15 0.0017 0.0012 -0.0306 -0.0783 -0.0798 0.0666 -0.0311 -0.2933 16 -0.0009 -0.0006 0.0027 -0.0061 0.0057 0.0027 -0.0055 0.0028 17 0.0000 -0.0006 0.0140 -0.0269 0.0210 -0.0010 0.0006 0.0005 18 0.0005 -0.0000 0.0033 -0.0054 0.0043 -0.0140 0.0268 -0.0193 19 0.0001 0.0001 0.0002 -0.0005 0.0008 -0.0014 0.0026 -0.0014 20 -0.0001 -0.0000 -0.0007 0.0011 -0.0003 0.0024 -0.0032 0.0027 21 -0.0002 -0.0001 0.0004 0.0001 0.0010 -0.0012 0.0028 -0.0004 22 0.0025 -0.0030 -0.0028 0.0038 -0.0043 0.0001 -0.0008 0.0008 23 -0.0010 0.0001 0.0001 0.0002 0.0008 -0.0011 0.0014 -0.0007 24 0.0003 0.0016 -0.0022 0.0041 -0.0031 0.0003 0.0017 -0.0009 25 0.0016 0.0017 0.0011 -0.0016 0.0016 0.0002 -0.0006 0.0000 26 -0.0040 0.0009 0.0001 -0.0004 0.0002 -0.0002 -0.0006 0.0005 27 0.0015 -0.0002 0.0003 -0.0003 0.0003 -0.0002 -0.0003 0.0002 28 -0.0007 0.0008 0.0002 0.0003 0.0002 -0.0002 0.0003 -0.0006 29 0.0004 -0.0003 0.0005 -0.0006 0.0008 0.0001 0.0000 0.0006 30 0.0003 -0.0010 0.0009 -0.0013 0.0018 0.0001 -0.0007 0.0009 31 0.0001 0.0000 0.0018 -0.0015 0.0015 0.0013 -0.0012 0.0005 32 -0.0001 0.0001 0.0009 0.0020 -0.0006 -0.0002 0.0007 -0.0004 33 0.0000 0.0000 -0.0001 0.0002 0.0002 0.0001 -0.0013 0.0016 34 -0.0005 -0.0005 -0.0002 0.0004 -0.0003 -0.0004 0.0004 -0.0002 35 0.0010 0.0006 0.0003 -0.0004 0.0004 0.0006 -0.0003 -0.0001 36 0.0010 -0.0025 -0.0004 -0.0003 0.0002 0.0002 -0.0000 0.0000 37 -0.0097 0.0084 0.0012 -0.0002 -0.0005 0.0013 0.0001 0.0004 38 -0.0184 0.0129 0.0001 0.0007 -0.0003 0.0004 -0.0001 -0.0002 39 -0.0099 0.0077 -0.0003 0.0001 0.0000 -0.0003 -0.0004 0.0003 40 0.1002 0.0453 -0.0063 0.0010 0.0007 0.0017 0.0000 0.0002 41 0.2639 0.0964 0.0008 0.0006 0.0005 -0.0006 0.0002 0.0002 42 0.0964 0.0998 0.0011 -0.0003 0.0009 -0.0003 0.0005 0.0004 43 0.0008 0.0011 0.0960 0.0912 0.0373 0.0029 0.0080 0.0020 44 0.0006 -0.0003 0.0912 0.2751 0.0819 0.0000 -0.0022 -0.0014 45 0.0005 0.0009 0.0373 0.0819 0.0830 -0.0117 -0.0268 -0.0095 46 -0.0006 -0.0003 0.0029 0.0000 -0.0117 0.0740 -0.0107 -0.0710 47 0.0002 0.0005 0.0080 -0.0022 -0.0268 -0.0107 0.0560 0.0292 48 0.0002 0.0004 0.0020 -0.0014 -0.0095 -0.0710 0.0292 0.3193 49 -0.0003 -0.0009 0.0004 0.0001 0.0004 0.0000 0.0003 -0.0001 50 0.0009 0.0008 0.0002 -0.0011 -0.0000 0.0003 -0.0000 0.0006 51 0.0007 0.0009 -0.0002 -0.0007 -0.0007 -0.0001 0.0004 0.0001 52 0.0001 0.0000 0.0002 0.0001 0.0001 0.0002 -0.0003 -0.0002 53 -0.0002 -0.0000 -0.0001 0.0003 0.0001 -0.0001 -0.0001 -0.0000 54 0.0002 0.0000 0.0001 0.0001 -0.0001 0.0001 -0.0000 0.0002 55 0.0001 0.0000 -0.0004 0.0015 0.0002 -0.0001 0.0000 -0.0006 56 0.0003 0.0001 -0.0001 -0.0003 -0.0010 -0.0005 0.0004 -0.0002 57 -0.0002 0.0000 0.0002 -0.0004 0.0006 -0.0004 -0.0006 -0.0007 49 50 51 52 53 54 55 56 1 0.0008 -0.0007 -0.0010 0.0003 -0.0003 0.0000 -0.0001 0.0002 2 0.0042 -0.0065 -0.0056 -0.0003 -0.0001 0.0001 0.0006 -0.0001 3 -0.0034 0.0029 0.0031 0.0002 0.0000 -0.0003 -0.0005 -0.0000 4 0.0005 -0.0001 -0.0001 0.0002 0.0001 -0.0000 -0.0000 0.0001 5 -0.0113 0.0125 0.0124 0.0002 0.0002 -0.0003 -0.0006 0.0000 6 0.0012 -0.0023 -0.0020 -0.0008 0.0003 -0.0000 0.0010 -0.0003 7 -0.0007 0.0005 0.0006 0.0000 -0.0001 -0.0000 0.0001 -0.0001 8 0.0060 -0.0067 -0.0064 -0.0001 -0.0001 -0.0000 -0.0000 -0.0001 9 0.0026 -0.0025 -0.0026 0.0002 -0.0001 -0.0000 -0.0003 0.0000 10 0.0083 -0.0083 -0.0081 0.0000 0.0001 0.0008 0.0002 -0.0000 11 -0.0012 0.0010 0.0010 0.0013 0.0001 -0.0008 0.0003 -0.0007 12 -0.0003 0.0004 -0.0000 -0.0009 0.0004 0.0007 -0.0000 0.0001 13 -0.0067 0.0045 0.0056 -0.0063 0.0024 0.0016 0.0013 0.0031 14 -0.0042 0.0031 0.0036 -0.0018 -0.0002 0.0003 -0.0022 0.0024 15 0.0035 -0.0037 -0.0022 0.0020 -0.0002 0.0002 0.0004 0.0008 16 0.0112 0.0014 -0.0034 -0.0188 0.0034 0.0098 -0.0142 0.0019 17 0.0046 -0.0093 -0.0064 0.0098 -0.0019 -0.0064 -0.0344 0.0001 18 -0.0064 0.0020 0.0024 -0.0309 -0.0017 0.0071 0.0088 -0.0055 19 -0.0024 -0.0003 0.0004 0.0022 -0.0014 0.0010 -0.0015 0.0017 20 -0.0000 -0.0008 -0.0011 0.0005 0.0006 -0.0004 -0.0003 -0.0001 21 0.0032 -0.0037 -0.0040 0.0003 0.0004 0.0013 0.0002 -0.0003 22 -0.0451 0.0014 0.0225 -0.0028 -0.0015 -0.0024 -0.0057 -0.0005 23 -0.0045 0.0274 0.0207 0.0008 0.0014 0.0001 0.0029 -0.0002 24 0.0152 0.0168 -0.0002 -0.0002 -0.0005 0.0004 0.0034 0.0005 25 0.0017 0.0179 0.0118 0.0004 -0.0005 0.0011 -0.0014 -0.0002 26 -0.0001 -0.0021 -0.0057 -0.0003 -0.0010 0.0004 -0.0024 0.0003 27 0.0021 -0.0130 -0.0020 0.0003 0.0002 -0.0004 -0.0007 0.0001 28 -0.3236 -0.1919 0.0226 0.0007 -0.0000 0.0007 0.0018 -0.0009 29 -0.1661 -0.1634 -0.0068 0.0003 -0.0025 -0.0015 0.0000 -0.0006 30 0.0377 0.0040 -0.0352 -0.0004 0.0009 0.0002 -0.0000 -0.0009 31 -0.0098 0.0097 0.0064 -0.1508 0.0258 -0.1791 -0.0882 -0.1159 32 0.0053 0.0031 0.0059 0.0400 -0.0607 0.1150 -0.0985 -0.3771 33 0.0019 0.0043 -0.0055 -0.1533 0.0768 -0.3113 0.0206 0.1302 34 -0.0007 -0.0003 0.0003 -0.0002 0.0001 -0.0001 0.0003 -0.0001 35 0.0009 0.0019 0.0002 0.0001 0.0001 0.0002 -0.0003 0.0001 36 0.0007 0.0009 0.0005 -0.0001 0.0000 0.0002 -0.0001 0.0000 37 -0.0003 -0.0000 -0.0001 -0.0005 0.0000 0.0002 0.0001 0.0002 38 0.0009 -0.0010 -0.0010 -0.0001 0.0000 -0.0000 -0.0001 -0.0001 39 -0.0009 0.0008 0.0009 0.0001 -0.0000 -0.0000 0.0000 0.0001 40 -0.0004 0.0001 0.0001 0.0001 0.0000 0.0000 0.0004 0.0000 41 -0.0003 0.0009 0.0007 0.0001 -0.0002 0.0002 0.0001 0.0003 42 -0.0009 0.0008 0.0009 0.0000 -0.0000 0.0000 0.0000 0.0001 43 0.0004 0.0002 -0.0002 0.0002 -0.0001 0.0001 -0.0004 -0.0001 44 0.0001 -0.0011 -0.0007 0.0001 0.0003 0.0001 0.0015 -0.0003 45 0.0004 -0.0000 -0.0007 0.0001 0.0001 -0.0001 0.0002 -0.0010 46 0.0000 0.0003 -0.0001 0.0002 -0.0001 0.0001 -0.0001 -0.0005 47 0.0003 -0.0000 0.0004 -0.0003 -0.0001 -0.0000 0.0000 0.0004 48 -0.0001 0.0006 0.0001 -0.0002 -0.0000 0.0002 -0.0006 -0.0002 49 0.3691 0.1661 -0.0570 -0.0000 -0.0011 -0.0013 -0.0009 0.0001 50 0.1661 0.1389 -0.0105 -0.0010 0.0028 0.0010 -0.0005 -0.0001 51 -0.0570 -0.0105 0.0455 0.0001 -0.0021 -0.0021 -0.0011 0.0018 52 -0.0000 -0.0010 0.0001 0.1677 -0.0468 0.1727 0.0074 -0.0029 53 -0.0011 0.0028 -0.0021 -0.0468 0.0707 -0.1058 0.0200 -0.0095 54 -0.0013 0.0010 -0.0021 0.1727 -0.1058 0.3146 -0.0051 -0.0023 55 -0.0009 -0.0005 -0.0011 0.0074 0.0200 -0.0051 0.1009 0.1139 56 0.0001 -0.0001 0.0018 -0.0029 -0.0095 -0.0023 0.1139 0.3854 57 0.0009 0.0019 0.0032 0.0108 0.0316 -0.0104 -0.0262 -0.1235 57 1 -0.0001 2 0.0002 3 -0.0001 4 0.0002 5 0.0001 6 0.0005 7 -0.0001 8 -0.0000 9 -0.0002 10 -0.0001 11 0.0002 12 -0.0009 13 -0.0023 14 0.0002 15 0.0018 16 0.0075 17 0.0039 18 -0.0059 19 0.0016 20 0.0006 21 -0.0000 22 0.0002 23 -0.0015 24 -0.0019 25 -0.0019 26 -0.0008 27 0.0008 28 -0.0036 29 -0.0017 30 -0.0006 31 0.0134 32 0.0904 33 -0.0542 34 0.0001 35 -0.0003 36 -0.0002 37 -0.0002 38 0.0001 39 0.0000 40 -0.0000 41 -0.0002 42 0.0000 43 0.0002 44 -0.0004 45 0.0006 46 -0.0004 47 -0.0006 48 -0.0007 49 0.0009 50 0.0019 51 0.0032 52 0.0108 53 0.0316 54 -0.0104 55 -0.0262 56 -0.1235 57 0.0683 finite difference derivative dipole; delta = 1.000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = -0.4788 [ -2.3000] d_dipole_x/ = 0.1071 [ 0.5142] d_dipole_x/ = 0.1770 [ 0.8500] d_dipole_x/ = 0.3862 [ 1.8551] d_dipole_x/ = -0.2285 [ -1.0975] d_dipole_x/ = -0.4377 [ -2.1023] d_dipole_x/ = -0.4313 [ -2.0717] d_dipole_x/ = 0.2188 [ 1.0510] d_dipole_x/ = 0.2066 [ 0.9922] d_dipole_x/ = -0.0381 [ -0.1829] d_dipole_x/ = 0.0431 [ 0.2071] d_dipole_x/ = 0.0829 [ 0.3980] d_dipole_x/ = 0.1137 [ 0.5459] d_dipole_x/ = -0.0042 [ -0.0204] d_dipole_x/ = 0.0069 [ 0.0332] d_dipole_x/ = 0.5079 [ 2.4397] d_dipole_x/ = 0.0432 [ 0.2075] d_dipole_x/ = 0.0521 [ 0.2502] d_dipole_x/ = -0.0119 [ -0.0573] d_dipole_x/ = -0.0162 [ -0.0779] d_dipole_x/ = 0.0583 [ 0.2799] d_dipole_x/ = 1.5793 [ 7.5858] d_dipole_x/ = -0.0463 [ -0.2225] d_dipole_x/ = -0.6336 [ -3.0431] d_dipole_x/ = -1.1478 [ -5.5130] d_dipole_x/ = -0.1761 [ -0.8460] d_dipole_x/ = 0.2609 [ 1.2533] d_dipole_x/ = -0.9108 [ -4.3746] d_dipole_x/ = 0.3018 [ 1.4498] d_dipole_x/ = 0.4450 [ 2.1375] d_dipole_x/ = -0.7349 [ -3.5297] d_dipole_x/ = 0.0003 [ 0.0017] d_dipole_x/ = -0.0156 [ -0.0750] d_dipole_x/ = 0.4727 [ 2.2704] d_dipole_x/ = -0.2051 [ -0.9851] d_dipole_x/ = -0.1779 [ -0.8544] d_dipole_x/ = 0.0362 [ 0.1741] d_dipole_x/ = 0.0472 [ 0.2266] d_dipole_x/ = 0.0054 [ 0.0261] d_dipole_x/ = 0.0326 [ 0.1564] d_dipole_x/ = -0.0696 [ -0.3343] d_dipole_x/ = 0.0394 [ 0.1891] d_dipole_x/ = -0.0085 [ -0.0409] d_dipole_x/ = -0.0512 [ -0.2459] d_dipole_x/ = -0.0452 [ -0.2171] d_dipole_x/ = -0.0046 [ -0.0220] d_dipole_x/ = 0.0388 [ 0.1865] d_dipole_x/ = 0.0449 [ 0.2158] d_dipole_x/ = 0.4282 [ 2.0568] d_dipole_x/ = 0.1272 [ 0.6108] d_dipole_x/ = 0.0059 [ 0.0283] d_dipole_x/ = 0.1641 [ 0.7883] d_dipole_x/ = -0.0603 [ -0.2897] d_dipole_x/ = -0.0297 [ -0.1426] d_dipole_x/ = 0.2061 [ 0.9898] d_dipole_x/ = -0.0419 [ -0.2012] d_dipole_x/ = -0.0589 [ -0.2831] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = -0.0345 [ -0.1658] d_dipole_y/ = -1.2396 [ -5.9541] d_dipole_y/ = 0.3272 [ 1.5715] d_dipole_y/ = -0.0582 [ -0.2797] d_dipole_y/ = 2.0140 [ 9.6736] d_dipole_y/ = 0.0135 [ 0.0651] d_dipole_y/ = 0.0723 [ 0.3474] d_dipole_y/ = -1.0792 [ -5.1838] d_dipole_y/ = -0.3039 [ -1.4596] d_dipole_y/ = 0.0089 [ 0.0430] d_dipole_y/ = 0.0070 [ 0.0338] d_dipole_y/ = 0.0336 [ 0.1616] d_dipole_y/ = -0.1288 [ -0.6187] d_dipole_y/ = 0.1308 [ 0.6281] d_dipole_y/ = -0.0742 [ -0.3562] d_dipole_y/ = 0.0308 [ 0.1479] d_dipole_y/ = -0.0449 [ -0.2155] d_dipole_y/ = 0.0062 [ 0.0296] d_dipole_y/ = -0.0361 [ -0.1733] d_dipole_y/ = 0.0365 [ 0.1754] d_dipole_y/ = 0.0000 [ 0.0002] d_dipole_y/ = 0.0043 [ 0.0205] d_dipole_y/ = 1.0691 [ 5.1353] d_dipole_y/ = 0.4139 [ 1.9881] d_dipole_y/ = -0.0071 [ -0.0342] d_dipole_y/ = -0.7389 [ -3.5492] d_dipole_y/ = -0.1496 [ -0.7186] d_dipole_y/ = 0.1361 [ 0.6538] d_dipole_y/ = -0.7558 [ -3.6301] d_dipole_y/ = -0.3143 [ -1.5096] d_dipole_y/ = 0.0177 [ 0.0851] d_dipole_y/ = -0.4612 [ -2.2153] d_dipole_y/ = -0.1062 [ -0.5103] d_dipole_y/ = -0.1396 [ -0.6707] d_dipole_y/ = 0.5733 [ 2.7537] d_dipole_y/ = 0.1643 [ 0.7890] d_dipole_y/ = 0.0409 [ 0.1965] d_dipole_y/ = -0.0200 [ -0.0962] d_dipole_y/ = 0.0370 [ 0.1778] d_dipole_y/ = -0.0400 [ -0.1923] d_dipole_y/ = 0.0106 [ 0.0510] d_dipole_y/ = -0.0365 [ -0.1755] d_dipole_y/ = -0.0265 [ -0.1274] d_dipole_y/ = -0.0609 [ -0.2925] d_dipole_y/ = -0.0128 [ -0.0615] d_dipole_y/ = 0.0287 [ 0.1377] d_dipole_y/ = 0.0419 [ 0.2011] d_dipole_y/ = -0.0027 [ -0.0129] d_dipole_y/ = 0.1358 [ 0.6523] d_dipole_y/ = 0.4073 [ 1.9566] d_dipole_y/ = 0.0392 [ 0.1884] d_dipole_y/ = -0.0210 [ -0.1011] d_dipole_y/ = 0.2120 [ 1.0181] d_dipole_y/ = 0.0485 [ 0.2329] d_dipole_y/ = 0.0072 [ 0.0348] d_dipole_y/ = 0.0802 [ 0.3854] d_dipole_y/ = -0.0190 [ -0.0915] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = 0.1379 [ 0.6622] d_dipole_z/ = 0.1236 [ 0.5936] d_dipole_z/ = -0.6192 [ -2.9739] d_dipole_z/ = -0.2432 [ -1.1680] d_dipole_z/ = 0.0601 [ 0.2885] d_dipole_z/ = 1.0800 [ 5.1874] d_dipole_z/ = 0.0814 [ 0.3912] d_dipole_z/ = -0.2215 [ -1.0639] d_dipole_z/ = -0.6872 [ -3.3008] d_dipole_z/ = 0.1177 [ 0.5654] d_dipole_z/ = -0.0251 [ -0.1207] d_dipole_z/ = -0.1380 [ -0.6630] d_dipole_z/ = -0.0587 [ -0.2821] d_dipole_z/ = -0.0031 [ -0.0150] d_dipole_z/ = 0.0522 [ 0.2509] d_dipole_z/ = -0.0204 [ -0.0978] d_dipole_z/ = 0.0038 [ 0.0183] d_dipole_z/ = 0.0920 [ 0.4420] d_dipole_z/ = 0.0161 [ 0.0775] d_dipole_z/ = 0.0076 [ 0.0366] d_dipole_z/ = -0.0299 [ -0.1436] d_dipole_z/ = -0.6281 [ -3.0171] d_dipole_z/ = 0.2922 [ 1.4034] d_dipole_z/ = 0.6674 [ 3.2055] d_dipole_z/ = 0.3336 [ 1.6021] d_dipole_z/ = -0.0209 [ -0.1005] d_dipole_z/ = -0.4860 [ -2.3343] d_dipole_z/ = 0.2786 [ 1.3384] d_dipole_z/ = -0.3028 [ -1.4545] d_dipole_z/ = -0.6038 [ -2.9000] d_dipole_z/ = 0.0709 [ 0.3407] d_dipole_z/ = -0.1131 [ -0.5432] d_dipole_z/ = -0.3408 [ -1.6367] d_dipole_z/ = -0.1213 [ -0.5825] d_dipole_z/ = 0.1203 [ 0.5779] d_dipole_z/ = 0.3408 [ 1.6368] d_dipole_z/ = -0.0139 [ -0.0669] d_dipole_z/ = 0.0516 [ 0.2477] d_dipole_z/ = 0.0371 [ 0.1782] d_dipole_z/ = 0.0077 [ 0.0369] d_dipole_z/ = -0.0411 [ -0.1975] d_dipole_z/ = 0.0259 [ 0.1244] d_dipole_z/ = -0.0272 [ -0.1308] d_dipole_z/ = -0.0224 [ -0.1076] d_dipole_z/ = 0.0474 [ 0.2276] d_dipole_z/ = 0.0735 [ 0.3529] d_dipole_z/ = -0.0319 [ -0.1531] d_dipole_z/ = -0.0677 [ -0.3252] d_dipole_z/ = -0.0236 [ -0.1133] d_dipole_z/ = 0.0961 [ 0.4616] d_dipole_z/ = 0.3450 [ 1.6570] d_dipole_z/ = -0.0045 [ -0.0218] d_dipole_z/ = 0.0270 [ 0.1296] d_dipole_z/ = 0.1186 [ 0.5698] d_dipole_z/ = -0.0421 [ -0.2022] d_dipole_z/ = 0.0269 [ 0.1292] d_dipole_z/ = 0.2198 [ 1.0556] triangle hessian written to /people/bylaska/Projects/SNWC/tntjob_48786/dft-m06-2x-C5H9N1O4-48786.hess derivative dipole written to /people/bylaska/Projects/SNWC/tntjob_48786/dft-m06-2x-C5H9N1O4-48786.fd_ddipole Deleting state for dft with suffix hess /people/bylaska/Projects/SNWC/tntjob_48786/dft-m06-2x-C5H9N1O4-48786.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- O 1 -3.2456745D+00 2.5666167D-01 2.7583646D+00 1.5994910D+01 C 2 -2.8722355D+00 2.3616233D+00 1.4106146D+00 1.2000000D+01 O 3 -3.1126053D+00 4.4116047D+00 2.3405199D+00 1.5994910D+01 C 4 -2.0386675D+00 1.9970782D+00 -1.3147072D+00 1.2000000D+01 C 5 8.5022765D-01 1.9013896D+00 -1.4996668D+00 1.2000000D+01 C 6 2.1352350D+00 -1.9232019D-01 4.9819460D-02 1.2000000D+01 H 7 1.6568710D+00 5.2001052D-02 2.0415997D+00 1.0078250D+00 C 8 1.0804602D+00 -2.7639792D+00 -7.4894040D-01 1.2000000D+01 O 9 -9.9520726D-01 -3.4858158D+00 -1.3947513D-01 1.5994910D+01 O 10 2.5761727D+00 -4.1147173D+00 -2.2206424D+00 1.5994910D+01 N 11 4.8609642D+00 -1.4645217D-01 -4.1268501D-01 1.4003070D+01 H 12 -2.7970543D+00 -1.2396623D+00 1.7779931D+00 1.0078250D+00 H 13 -2.7049887D+00 3.6292865D+00 -2.3678119D+00 1.0078250D+00 H 14 -2.8789509D+00 3.0078202D-01 -2.1180248D+00 1.0078250D+00 H 15 1.6083831D+00 3.7016674D+00 -8.3700584D-01 1.0078250D+00 H 16 1.4008210D+00 1.6834812D+00 -3.4769088D+00 1.0078250D+00 H 17 4.1513149D+00 -3.1564914D+00 -2.3613035D+00 1.0078250D+00 H 18 5.8514673D+00 -6.4022011D-01 1.1467617D+00 1.0078250D+00 H 19 5.4466720D+00 1.5944584D+00 -9.4172329D-01 1.0078250D+00 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 5.46905D+00 2 -3.37735D+00 4.10230D+01 3 -7.83002D+00 3.96435D+00 2.39657D+01 4 -5.28389D+00 -2.67341D+00 3.46648D+00 2.40688D+01 5 -1.25119D+00 -1.51613D+01 4.59863D+00 -3.66252D+00 7.95967D+01 6 3.34166D+00 9.15102D+00 -1.50128D+01 -9.66302D+00 1.45040D+01 5.25507D+01 7 1.10805D+00 -5.24214D-01 -3.39909D-01 -6.97000D+00 5.64590D+00 3.36304D+00 3.17187D+00 8 2.73148D-01 -6.95669D+00 -3.78035D-01 5.21323D+00 -4.63983D+01 -1.95972D+01 -4.93820D+00 4.77195D+01 9 -3.73480D-01 1.05746D+00 2.29116D+00 3.18669D+00 -1.93388D+01 -1.80752D+01 -3.38539D+00 1.82900D+01 1.49729D+01 10 1.13728D+00 -3.60089D-01 7.83896D-01 -8.10446D+00 2.35210D-01 1.60605D+00 1.40451D+00 4.32665D-01 7.09164D-01 3.81570D+01 11 -8.72857D-01 -3.80643D-01 2.42509D+00 -9.10118D-02 -6.78317D+00 -2.47393D-01 1.10090D+00 -1.27255D+00 -3.29765D+00 1.19072D+00 12 7.68378D-01 6.74991D-01 -1.58973D+00 1.93495D+00 -4.84920D-01 -1.50725D+01 8.33742D-01 -1.44778D+00 -1.36071D+00 3.27247D+00 13 5.02201D-02 1.86383D-01 -1.99267D-01 -1.41417D+00 3.59329D-01 1.48457D+00 1.12441D-01 -2.90886D-01 -3.09996D-01 -1.53824D+01 14 6.22823D-02 4.04654D-02 8.34161D-02 3.96139D-01 -3.13591D-01 -9.91758D-02 -1.01750D-01 6.67666D-03 -1.12554D-01 6.70152D-02 15 -3.29093D-01 1.24334D-01 -2.20945D-01 3.23955D+00 -2.73804D-03 3.50260D-01 -2.63156D-01 -1.81973D-01 -3.34389D-01 9.76558D-01 16 -6.80436D-02 -2.38973D-02 2.37187D-02 -5.86097D-02 1.26851D-01 -7.31412D-02 2.79638D-02 -1.40061D-02 1.68550D-02 -1.26662D+00 17 -1.00949D-02 3.94846D-02 2.12830D-02 4.07883D-02 -8.15373D-02 -1.52107D-01 1.26948D-02 6.21660D-02 5.37768D-02 3.65264D-01 18 -1.75228D-01 8.15781D-02 -1.53977D-01 1.24105D-01 -3.84783D-01 4.15975D-01 -5.68232D-03 3.95385D-02 -1.00351D-01 -6.23671D-02 19 -1.63016D-01 -3.78563D-01 4.49085D-01 -3.57765D-01 1.21196D+00 -3.30149D-01 5.69237D-02 -3.40156D-01 -3.08343D-02 3.21506D-01 20 7.49001D-02 -9.05589D-02 9.09454D-03 4.13455D-01 1.66662D-01 3.89437D-02 -1.06339D-01 -1.26953D-01 -9.64362D-02 -2.04570D-01 21 4.81555D-01 -1.59309D-01 1.16783D-01 -3.02592D-01 3.93031D-01 -2.84263D-02 -1.63624D-02 -2.11723D-02 1.70623D-04 1.03315D-01 22 1.90659D-01 -1.21191D+00 -2.12887D-02 1.74768D-01 1.23103D+00 -5.24697D-01 -4.09544D-02 -5.27294D-01 -3.65215D-02 1.08072D-01 23 -6.06083D-02 -4.84999D-01 -5.67789D-02 2.05304D-01 1.17432D-01 -4.03198D-01 -6.41386D-02 -3.84613D-02 1.13574D-01 6.56157D-02 24 -9.30886D-02 3.35042D-01 -3.57471D-02 -2.49431D-02 -5.29824D-01 1.11434D-01 -3.02868D-03 2.01376D-01 3.76523D-02 -1.21706D-01 25 -9.89203D-02 1.18977D+00 1.93596D-01 -1.73238D-01 -9.45765D-01 5.31242D-01 3.13072D-02 4.36318D-01 -1.08646D-02 -1.97818D-01 26 4.20861D-01 -3.69724D-01 -3.51440D-01 1.12698D-02 3.16693D-01 -5.19378D-02 5.62310D-03 -1.23953D-01 -2.80348D-02 3.32172D-02 27 3.14796D-01 -9.13660D-01 5.69774D-02 2.07056D-01 7.35484D-01 -5.67213D-01 -4.42977D-02 -3.05510D-01 6.58453D-02 -9.18347D-02 28 -7.12878D-02 4.61837D-01 2.25356D-02 -5.93368D-02 -4.31545D-01 1.93448D-01 6.58336D-03 2.02041D-01 1.23888D-02 -6.89186D-02 29 4.64438D-02 -2.10064D-02 2.60042D-02 -4.88726D-02 1.17251D-01 4.81747D-02 2.49239D-02 -4.91631D-02 -3.09191D-02 -4.22504D-03 30 3.55831D-02 -2.20227D-01 1.49782D-03 1.02436D-03 2.80570D-01 -8.19599D-02 8.14916D-03 -1.15853D-01 -1.38628D-02 6.52931D-02 31 -9.07627D-02 7.02971D-02 3.34372D-02 7.93442D-02 -1.56527D-01 -1.13493D-01 -1.50028D-02 9.29813D-02 6.57697D-02 1.97304D-02 32 1.39995D-02 1.39866D-01 -2.70474D-02 -8.76074D-02 -1.14822D-01 2.16042D-01 1.97884D-02 3.85918D-02 -3.87842D-02 4.79646D-02 33 8.94393D-02 -6.37015D-02 1.07120D-01 -3.76637D-02 1.31304D-01 -2.04035D-01 8.64072D-03 3.87326D-03 6.33373D-02 -1.03765D-01 34 -1.15540D+01 2.11962D+01 1.68959D+01 -6.91054D-01 5.75647D-01 -3.27721D+00 1.32618D+00 -1.80757D+00 7.06106D-01 -4.03875D-01 35 1.87337D+01 -7.46058D+01 -4.05615D+01 1.45872D+00 -1.40664D+01 -3.88598D+00 -9.88074D-02 1.09556D+00 1.13448D+00 -1.06121D-01 36 1.73962D+01 -4.95201D+01 -4.57343D+01 -3.34258D+00 2.86196D+00 6.49333D+00 8.32392D-01 3.18427D+00 -3.50768D-01 4.61817D-01 37 -1.36578D-01 -1.53916D-01 8.61286D-01 7.84640D-01 -2.51110D+00 1.47385D+00 -9.39210D-02 -1.47327D-01 -7.25682D-02 -2.10178D+01 38 2.08675D-01 1.43129D-01 3.24906D-02 -9.24139D-01 6.68925D-01 -7.77220D-02 8.20306D-02 6.72054D-02 -5.58421D-01 2.07751D+01 39 8.47140D-01 2.45720D-01 -1.64124D+00 -3.30798D+00 8.30803D+00 -5.14207D+00 3.21425D-01 -3.31046D-01 9.24566D-01 -1.37583D+01 40 -6.38676D-02 1.33228D-01 -1.13713D-01 1.28274D+00 2.44691D+00 3.65774D-01 -3.49117D-01 3.71335D-01 1.05670D+00 -2.61099D+01 41 1.99448D-01 2.68264D-01 1.94596D-01 3.32631D-01 -1.77121D+00 -4.58601D-01 -9.35967D-02 4.33670D-01 -3.43098D-01 -2.71132D+01 42 3.97225D-01 8.09482D-01 3.91387D-01 -4.84268D+00 -8.59789D+00 -1.96503D+00 1.17445D+00 -5.94237D-01 -1.76028D+00 -1.26678D+01 43 -5.08950D-03 9.32117D-02 1.45381D-01 2.30150D-01 -8.89961D-01 -5.01609D-01 1.63727D-01 4.26423D-01 7.08141D-02 -5.01360D+00 44 -4.07618D-02 -5.69788D-03 6.11048D-02 -8.74388D-02 9.04938D-02 7.16867D-02 2.00418D-02 2.93426D-02 6.56632D-02 -1.84673D-01 45 8.03234D-02 -6.20481D-02 -6.62820D-02 1.44528D-01 3.56706D-01 4.27080D-02 -1.41482D-01 -8.89739D-03 7.10246D-02 5.54183D-02 46 2.03086D-01 -3.24952D-01 4.23412D-01 -1.82670D+00 -5.05693D-02 -1.41254D+00 2.05779D-01 3.37720D-01 4.92298D-01 -3.85117D+00 47 -3.38434D-03 4.96333D-02 -3.94289D-02 1.73068D-02 1.65759D-01 5.88658D-02 7.03755D-02 6.98343D-02 1.74493D-02 -2.11662D-01 48 6.22081D-02 3.74286D-03 3.29368D-02 -9.31151D-02 -1.69967D-01 1.13081D-01 4.24825D-02 1.09375D-01 8.12088D-02 3.39671D-01 49 2.00551D-01 1.05073D+00 -8.37239D-01 1.34701D-01 -3.24759D+00 3.33469D-01 -1.73676D-01 1.48381D+00 6.52450D-01 2.37771D+00 50 -1.76898D-01 -1.62614D+00 7.29152D-01 -2.59240D-02 3.58990D+00 -6.61708D-01 1.32876D-01 -1.66734D+00 -6.28981D-01 -2.38641D+00 51 -2.49779D-01 -1.38885D+00 7.73096D-01 -2.02359D-02 3.57433D+00 -5.88953D-01 1.49722D-01 -1.59155D+00 -6.40301D-01 -2.31680D+00 52 7.40042D-02 -6.88237D-02 4.77435D-02 5.93528D-02 6.37589D-02 -2.35314D-01 6.98083D-03 -1.62791D-02 5.95666D-02 1.78180D-03 53 -7.02012D-02 -3.53982D-02 4.49638D-03 1.56074D-02 6.84105D-02 9.47145D-02 -1.92254D-02 -2.95689D-02 -3.68490D-02 2.80592D-02 54 2.85509D-04 1.93167D-02 -6.31150D-02 -5.39997D-03 -7.37402D-02 -4.19653D-03 -9.16581D-03 -9.34733D-04 -7.40640D-03 2.19104D-01 55 -1.25038D-02 1.52592D-01 -1.21624D-01 -8.07686D-03 -1.59924D-01 2.88104D-01 3.10879D-02 -1.75238D-03 -8.29974D-02 7.18807D-02 56 4.75337D-02 -1.39276D-02 -7.46320D-03 4.23908D-02 9.49469D-03 -9.98096D-02 -1.81657D-02 -3.33933D-02 1.04706D-02 -1.11686D-02 57 -1.52851D-02 6.17272D-02 -1.74814D-02 4.55713D-02 2.55663D-02 1.35582D-01 -1.69320D-02 -8.98835D-03 -4.99981D-02 -3.59919D-02 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- 11 5.48065D+01 12 -1.24855D+00 4.33141D+01 13 2.58417D-03 2.92321D-01 4.09226D+01 14 -6.54723D+00 4.76346D-02 3.04795D+00 4.51349D+01 15 5.95988D-02 -6.57591D+00 -1.65397D+00 4.35966D+00 4.78729D+01 16 1.90295D+00 -1.28593D+00 -7.46190D+00 2.93248D+00 -1.93062D+00 4.27426D+01 17 -1.76844D-02 -1.25353D-01 9.71177D-01 -1.07361D+01 3.07434D+00 7.16088D-01 3.91628D+01 18 -4.53322D-01 1.09346D-01 -1.06896D+00 3.79947D+00 -9.18928D+00 -4.45131D+00 1.69622D+00 5.01311D+01 19 -1.62380D-01 4.68800D-03 9.74726D-01 -5.79415D-01 -4.50714D+00 -1.71283D+01 1.25558D+00 1.43885D+01 7.45170D+01 20 2.58784D-01 -1.29648D-01 -1.23277D+00 8.23580D-01 7.46595D+00 1.16252D+00 -1.50939D+01 -1.01593D+01 -6.38060D+00 6.03730D+01 21 -4.48189D-02 7.85513D-02 2.68308D-01 2.71677D-02 -5.18337D+00 1.52269D+01 -9.95706D+00 -8.59872D+01 -5.80481D+01 3.51050D+01 22 1.79400D-01 1.42577D-01 1.14210D+00 1.04475D+00 8.89951D-01 -6.98641D+00 -8.86844D-01 -1.18843D+00 1.05690D+00 1.71018D+00 23 3.57806D-02 3.12163D-02 2.94690D-01 -2.87727D+00 7.75619D-02 -2.89190D+00 -1.26257D+01 -2.06426D+00 6.44373D-01 -1.29129D+00 24 -3.01578D-02 -1.39840D-01 9.37178D-01 1.42842D+00 8.59294D-01 -1.38829D+00 -2.38235D+00 -8.69799D+00 -2.74180D+00 -9.77811D+00 25 -4.61366D-02 -2.26504D-01 -5.71481D-01 4.11459D-02 -2.49221D-01 -1.02120D+00 -1.12582D+00 1.07462D+00 -2.42741D-01 1.05182D-01 26 -1.49404D-01 9.79088D-02 -6.30717D-02 2.49198D-01 -8.06033D-03 -2.33734D+00 7.97342D-02 4.63884D-01 -1.95978D-01 1.71761D-02 27 6.29937D-02 -1.06342D-02 -8.19549D-02 -2.12212D-01 -1.90677D-02 -1.72998D-02 -1.57435D-01 1.15825D+00 9.62277D-02 8.69638D-01 28 5.53774D-04 -6.55082D-02 2.72706D-02 -8.55582D-02 -6.59642D-03 3.51369D-02 9.29207D-02 6.00686D-01 3.81623D-01 5.55959D-02 29 1.95388D-02 1.22896D-02 -1.36802D-01 -1.12278D-02 -2.13493D-01 1.31479D+00 -1.27923D+00 -2.39896D+00 -7.17433D-01 -1.61143D+00 30 2.31063D-02 1.01179D-01 -2.70149D-01 -2.81995D-01 -4.00343D-01 1.15590D+00 -1.38127D+00 1.11571D-01 -1.72180D-01 -8.51958D-02 31 2.55139D-01 -1.48872D-01 -2.39777D+00 1.03726D-01 -1.07134D-02 -1.63931D+01 1.05281D+00 3.19776D+00 -5.44162D+00 -1.79642D-01 32 -1.98008D-01 1.95539D-01 2.11562D+00 -8.37589D-02 -3.19497D-01 -1.35519D+00 -6.33495D+00 1.29772D+00 8.18264D-01 3.30149D-01 33 3.12428D-01 -2.39427D-02 -1.78304D+00 1.17581D-02 1.24730D-01 1.00573D+00 1.25332D+00 -7.03496D+00 8.42538D+00 8.91776D-01 34 -3.25244D-01 4.72016D-01 2.00557D-01 -2.51475D-01 3.18272D-01 -1.54456D-01 -6.62405D-02 2.72660D-01 -4.85694D-01 -6.95620D-01 35 8.59239D-01 -1.15732D-01 -5.75090D-01 1.20638D-02 -2.65947D-01 -2.03007D-01 5.05141D-02 4.21178D-01 -8.02168D-01 1.92525D-01 36 1.06944D+00 -4.62180D-01 -4.74505D-02 -1.26537D-01 -2.61411D-01 -1.98574D-02 1.33891D-01 2.65536D-01 -7.02857D-01 -2.86722D-01 37 2.03280D+01 -1.39318D+01 -4.02609D+00 7.89409D+00 -5.19266D+00 -1.57385D+00 -3.44937D-01 6.49705D-01 1.68292D-01 -2.65025D-01 38 -6.65748D+01 3.35710D+01 2.61753D-02 2.79671D-02 -3.01322D-01 -6.48397D-02 3.09304D-01 -1.66191D-01 -1.59110D-01 -2.66549D-02 39 3.21623D+01 -3.52652D+01 -9.68502D-02 -8.25254D-01 3.74614D-01 8.00819D-02 -1.51350D-01 1.84787D-01 2.28320D-01 -9.35466D-02 40 -2.64384D+01 -1.25275D+01 -4.48807D+00 -8.26665D+00 -3.72585D+00 2.64982D-03 -2.96480D-01 -3.66255D-02 1.04964D-01 8.33370D-02 41 -6.96847D+01 -2.58488D+01 -1.20479D-01 7.69555D-01 4.87501D-01 -2.67962D-01 8.75452D-03 1.39165D-01 1.16369D-01 -5.54870D-02 42 -2.45361D+01 -2.74145D+01 2.67150D-01 1.16598D+00 3.43910D-01 -1.65395D-01 -1.86844D-01 -2.05866D-03 1.47638D-01 -6.01499D-03 43 -8.22581D+00 -3.11285D+00 -2.32565D+01 -2.47457D+01 -8.80088D+00 7.82634D-01 4.02726D+00 9.51305D-01 2.21961D-01 -7.17916D-01 44 6.72040D-01 2.88389D-01 -2.47711D+01 -7.24302D+01 -2.25033D+01 -1.76675D+00 -7.74587D+00 -1.54309D+00 -5.12978D-01 1.11800D+00 45 5.84418D-01 1.73528D-01 -9.22385D+00 -2.31151D+01 -2.29492D+01 1.63440D+00 6.04152D+00 1.22466D+00 8.32507D-01 -3.34788D-01 46 1.24168D+00 9.58219D+00 -1.84559D+01 1.83373D+00 1.91380D+01 7.86452D-01 -2.87545D-01 -4.01351D+00 -1.36333D+00 2.33462D+00 47 -6.65802D-02 -3.45677D-02 2.18865D+00 -1.54114D+01 -8.94485D+00 -1.58511D+00 1.65749D-01 7.69609D+00 2.56984D+00 -3.19515D+00 48 -1.01300D-01 4.56077D-02 1.88975D+01 -8.68419D+00 -8.43396D+01 8.05518D-01 1.34883D-01 -5.54462D+00 -1.36641D+00 2.64508D+00 49 -3.51170D-01 -9.38047D-02 -1.92745D+00 -1.20051D+00 1.01645D+00 3.22661D+00 1.31672D+00 -1.83824D+00 -2.36056D+00 -4.08860D-02 50 2.77063D-01 1.21803D-01 1.29354D+00 8.77060D-01 -1.05768D+00 3.90028D-01 -2.67414D+00 5.79032D-01 -3.01936D-01 -7.78470D-01 51 2.99665D-01 -2.43722D-03 1.61450D+00 1.04756D+00 -6.22013D-01 -9.75976D-01 -1.83506D+00 6.97913D-01 4.42931D-01 -1.09254D+00 52 3.76858D-01 -2.53052D-01 -1.80971D+00 -5.03461D-01 5.87480D-01 -5.39171D+00 2.81647D+00 -8.87202D+00 2.17351D+00 4.96708D-01 53 3.46748D-02 1.03018D-01 6.82237D-01 -6.88399D-02 -5.88542D-02 9.72463D-01 -5.50975D-01 -5.00818D-01 -1.42146D+00 5.88180D-01 54 -2.18506D-01 2.08035D-01 4.50108D-01 7.77026D-02 5.17653D-02 2.80750D+00 -1.84799D+00 2.03871D+00 1.01925D+00 -4.32895D-01 55 8.85989D-02 -1.20468D-02 3.72925D-01 -6.30767D-01 1.09132D-01 -4.07213D+00 -9.89882D+00 2.51632D+00 -1.49669D+00 -3.11394D-01 56 -2.02778D-01 1.84021D-02 8.90767D-01 6.95997D-01 2.39826D-01 5.49731D-01 3.87440D-02 -1.58035D+00 1.68740D+00 -6.80171D-02 57 6.05429D-02 -2.66628D-01 -6.53332D-01 5.09840D-02 5.27368D-01 2.14523D+00 1.12044D+00 -1.70618D+00 1.57930D+00 6.09834D-01 21 22 23 24 25 26 27 28 29 30 ----- ----- ----- ----- ----- 21 3.18761D+02 22 9.90493D-01 7.73466D+01 23 -3.11784D-01 1.40883D+01 4.68912D+01 24 -3.18501D+00 -2.01104D+01 7.44306D+00 3.49065D+01 25 -7.21110D-02 -4.51724D+01 -1.53692D+01 1.04060D+01 4.51905D+01 26 1.86521D-01 -1.53983D+01 -1.38755D+01 3.12621D+00 1.36464D+01 1.16230D+01 27 5.91378D-01 1.10102D+01 3.24166D+00 -9.59280D+00 -1.31484D+01 -2.21980D+00 8.03026D+00 28 -1.68120D-02 -1.17382D+01 5.67757D+00 6.55644D+00 -5.43363D+00 1.77502D+00 4.02990D+00 3.54919D+01 29 -1.51981D-01 2.94783D+00 -1.55347D+01 -7.41934D+00 4.65970D-01 2.05413D+00 4.10911D-01 6.95187D+00 2.36951D+01 30 1.60304D-01 5.21363D+00 -8.87050D+00 -1.20624D+01 3.23879D+00 -2.19048D-01 -7.04695D-01 -1.06770D+01 9.00527D+00 1.28512D+01 31 8.38014D-01 -1.94522D+00 -5.56288D-01 -8.81948D-02 -3.04265D-01 -3.87259D-01 3.67866D-02 -2.28642D-01 -2.94307D-01 7.64563D-02 32 1.44635D-01 -1.74585D+00 -4.16172D-01 -3.37692D-02 -6.96816D-01 -4.40175D-01 7.51459D-02 -1.36845D+00 -5.58989D-01 -7.01306D-02 33 7.72608D-01 5.22145D-01 -3.11016D-01 -2.94945D-01 -2.69670D-01 2.25578D-02 2.46417D-01 -6.34241D-01 -2.65382D-01 3.50479D-01 34 -5.47186D-01 -4.13317D+00 -1.67807D-01 1.90163D+00 1.35503D+00 -5.31518D-01 -1.65957D+00 1.24799D+00 -3.97366D-01 -7.43998D-01 35 -5.21472D-01 4.87936D+00 2.45531D+00 -1.14630D+00 -3.28983D+00 -2.53150D+00 1.09786D+00 -2.09922D+00 1.74520D-01 1.08038D+00 36 -1.65478D-01 3.90376D+00 1.25127D+00 -1.32254D+00 -2.75396D+00 -2.28384D-01 -4.14058D-01 -1.36998D+00 1.42179D-01 1.00382D+00 37 4.15370D-02 -4.91636D-01 -4.43275D-01 7.80921D-02 3.62379D-01 5.13188D-02 1.75798D-02 9.97704D-02 7.04858D-02 -1.25054D-02 38 8.49225D-02 -1.96827D-01 1.25162D-01 9.27222D-02 1.40380D-01 -2.66176D-01 1.06435D-01 7.72855D-02 -2.84380D-02 -7.53873D-02 39 1.01079D-01 -2.04030D-01 -4.71590D-03 1.14345D-01 1.92360D-01 1.40461D-02 1.04201D-01 4.87391D-02 -3.94909D-05 -5.74720D-02 40 -1.83708D-01 -9.86872D-01 2.41154D-01 -7.55572D-02 4.50638D-01 1.49881D-01 9.15559D-02 1.77989D-01 2.90531D-02 -3.22956D-02 41 -1.58934D-01 7.09235D-01 -2.73878D-01 8.71527D-02 3.96269D-01 -9.98891D-01 3.67909D-01 -1.67010D-01 1.08796D-01 7.72043D-02 42 -1.37279D-01 -8.74321D-01 2.80273D-02 4.51665D-01 4.27989D-01 2.24491D-01 -4.73611D-02 2.06177D-01 -7.87054D-02 -2.49033D-01 43 4.21715D-01 -7.96068D-01 3.37851D-02 -6.19227D-01 2.77764D-01 2.03929D-02 7.54014D-02 4.66078D-02 1.29967D-01 2.33422D-01 44 5.58958D-02 1.10504D+00 5.05018D-02 1.17184D+00 -4.07954D-01 -9.48081D-02 -7.53198D-02 8.25231D-02 -1.43023D-01 -3.22752D-01 45 1.02558D+00 -1.23073D+00 2.20991D-01 -8.83930D-01 4.05179D-01 4.03069D-02 8.28385D-02 4.90195D-02 2.03817D-01 4.38375D-01 46 -1.20314D+00 2.39435D-02 -3.14158D-01 9.59289D-02 5.30736D-02 -5.42920D-02 -5.92101D-02 -4.72269D-02 3.47786D-02 1.66876D-02 47 2.79321D+00 -2.20231D-01 4.06086D-01 4.97386D-01 -1.57482D-01 -1.51430D-01 -6.53986D-02 6.79583D-02 5.26966D-03 -1.75261D-01 48 -3.93658D-01 2.19896D-01 -2.04207D-01 -2.59025D-01 6.11296D-03 1.33793D-01 4.89398D-02 -1.54738D-01 1.39171D-01 2.36312D-01 49 3.20548D+00 -1.29780D+01 -1.28246D+00 4.37579D+00 4.35353D-01 -1.27606D-02 5.29195D-01 -8.05897D+01 -4.13703D+01 9.38611D+00 50 -3.67601D+00 3.91532D-01 7.88554D+00 4.82158D+00 4.46852D+00 -5.31345D-01 -3.24373D+00 -4.77977D+01 -4.07035D+01 9.91781D-01 51 -3.95624D+00 6.45908D+00 5.94849D+00 -6.74788D-02 2.94812D+00 -1.40792D+00 -5.09515D-01 5.63070D+00 -1.69383D+00 -8.76904D+00 52 2.56923D-01 -8.06046D-01 2.16764D-01 -5.41375D-02 1.04016D-01 -8.48163D-02 8.15424D-02 1.83545D-01 8.34995D-02 -1.04712D-01 53 3.72327D-01 -4.22761D-01 4.05108D-01 -1.44649D-01 -1.23712D-01 -2.56260D-01 4.47383D-02 -2.22274D-03 -6.14661D-01 2.25660D-01 54 1.33587D+00 -7.00734D-01 4.07716D-02 1.15831D-01 2.84973D-01 1.07123D-01 -1.08828D-01 1.73327D-01 -3.69270D-01 4.11678D-02 55 1.79668D-01 -1.64098D+00 8.45606D-01 9.67094D-01 -3.59498D-01 -6.00905D-01 -1.63471D-01 4.53680D-01 6.30387D-03 -1.60094D-03 56 -3.16945D-01 -1.48359D-01 -7.12715D-02 1.50701D-01 -4.29155D-02 6.59953D-02 3.00783D-02 -2.36592D-01 -1.46950D-01 -2.15793D-01 57 -4.54519D-02 4.79401D-02 -4.41105D-01 -5.36953D-01 -4.82968D-01 -2.08474D-01 1.89751D-01 -8.98230D-01 -4.35487D-01 -1.57964D-01 31 32 33 34 35 36 37 38 39 40 ----- ----- ----- ----- ----- 31 3.84179D+01 32 6.48838D+00 3.84494D+01 33 8.64902D+00 -1.61960D+01 3.22440D+01 34 2.54714D-01 2.80293D-01 -2.00565D-01 4.77209D+01 35 -5.57995D-02 -5.64105D-01 -9.01702D-02 -7.20144D+01 3.38629D+02 36 -1.09514D-01 -2.98919D-01 -1.37230D-01 -5.77390D+01 1.67022D+02 1.67994D+02 37 -2.94559D-01 3.50164D-01 -2.85209D-01 -2.73321D-01 7.53424D-01 6.48956D-03 8.42223D+01 38 -4.91735D-02 4.70341D-02 -2.67130D-03 8.00064D-02 7.05692D-02 -8.58531D-01 -7.75757D+01 2.43714D+02 39 4.91684D-02 -7.49139D-03 8.13597D-02 6.73959D-02 -1.61364D+00 -3.89239D-01 4.80764D+01 -1.24556D+02 1.31824D+02 40 1.21088D-02 1.37721D-01 9.71848D-02 7.19694D-01 1.19138D-02 -2.40148D-01 4.59356D+00 7.97807D+00 5.73846D+00 1.02410D+02 41 2.07731D-02 -3.62653D-02 2.26636D-03 -4.89654D-01 9.92738D-01 9.63996D-01 -9.64265D+00 -1.82537D+01 -9.84255D+00 9.93770D+01 42 7.25990D-03 2.66181D-02 9.90971D-03 -4.68479D-01 5.78363D-01 -2.50255D+00 8.36509D+00 1.28353D+01 7.65304D+00 4.49743D+01 43 4.79936D-01 2.39109D-01 -2.56375D-02 -1.60996D-01 2.78526D-01 -3.90108D-01 1.19299D+00 1.14608D-01 -2.93605D-01 -6.22977D+00 44 -3.86704D-01 5.37389D-01 4.89838D-02 3.92349D-01 -4.23175D-01 -3.42940D-01 -1.55655D-01 7.32048D-01 1.06049D-01 9.69430D-01 45 3.93112D-01 -1.52247D-01 4.21960D-02 -3.16261D-01 4.28608D-01 1.95718D-01 -5.30172D-01 -2.81294D-01 2.52806D-02 6.48620D-01 46 3.45076D-01 -5.95705D-02 2.35868D-02 -3.55084D-01 5.69343D-01 1.65526D-01 1.31825D+00 3.62753D-01 -3.29954D-01 1.63865D+00 47 -3.24798D-01 1.99071D-01 -3.48368D-01 3.61510D-01 -2.58655D-01 -4.84986D-02 8.59527D-02 -1.13377D-01 -4.00247D-01 4.18321D-02 48 1.29757D-01 -1.13705D-01 4.16808D-01 -2.17606D-01 -6.48598D-02 4.13870D-04 3.56975D-01 -1.81789D-01 3.15744D-01 1.57209D-01 49 -2.60814D+00 1.40666D+00 5.14441D-01 -7.29820D-01 9.15921D-01 7.43477D-01 -2.49892D-01 9.36584D-01 -9.16388D-01 -4.46345D-01 50 2.57860D+00 8.34560D-01 1.14338D+00 -3.24808D-01 1.92177D+00 8.72175D-01 -3.73380D-02 -1.03096D+00 7.87043D-01 6.49755D-02 51 1.70985D+00 1.55825D+00 -1.46216D+00 3.22388D-01 1.86663D-01 4.95465D-01 -6.86879D-02 -1.01090D+00 8.93852D-01 1.29046D-01 52 -4.01411D+01 1.06531D+01 -4.08122D+01 -1.79734D-01 1.30214D-01 -6.20874D-02 -4.87425D-01 -7.35507D-02 1.15489D-01 1.22939D-01 53 6.86242D+00 -1.61710D+01 2.04435D+01 1.04877D-01 9.45371D-02 1.17181D-02 4.10017D-02 4.45617D-02 -1.60807D-02 1.24513D-02 54 -4.76802D+01 3.06193D+01 -8.28624D+01 -1.28847D-01 2.39663D-01 1.77286D-01 2.21394D-01 -4.29371D-02 -1.99765D-02 2.18781D-02 55 -2.34910D+01 -2.62221D+01 5.48834D+00 2.67299D-01 -3.08264D-01 -1.22596D-01 8.77046D-02 -6.23587D-02 3.32966D-02 3.93897D-01 56 -3.08402D+01 -1.00384D+02 3.46625D+01 -1.07338D-01 7.81837D-02 1.73659D-02 1.64384D-01 -1.05973D-01 8.95981D-02 4.33306D-02 57 3.57351D+00 2.40616D+01 -1.44229D+01 1.47031D-01 -3.05983D-01 -2.08305D-01 -2.03317D-01 8.99222D-02 2.70983D-03 -4.87092D-02 41 42 43 44 45 46 47 48 49 50 ----- ----- ----- ----- ----- 41 2.61823D+02 42 9.56160D+01 9.90361D+01 43 8.24374D-01 1.13820D+00 9.52210D+01 44 6.41588D-01 -3.19633D-01 9.04440D+01 2.72934D+02 45 4.97747D-01 8.46429D-01 3.70448D+01 8.12964D+01 8.23819D+01 46 -6.23731D-01 -3.02296D-01 2.90456D+00 4.54188D-02 -1.16442D+01 7.34382D+01 47 2.19974D-01 4.56560D-01 7.97367D+00 -2.17642D+00 -2.66284D+01 -1.06014D+01 5.56009D+01 48 2.30742D-01 4.17687D-01 1.99944D+00 -1.40344D+00 -9.47276D+00 -7.04673D+01 2.89777D+01 3.16852D+02 49 -3.08251D-01 -8.93027D-01 3.62318D-01 8.58467D-02 4.20436D-01 2.59800D-02 3.37215D-01 -1.22945D-01 3.66218D+02 50 9.41746D-01 7.79746D-01 1.64670D-01 -1.10630D+00 -3.37250D-02 3.34451D-01 -4.01732D-02 5.46567D-01 1.64835D+02 1.37782D+02 51 6.73301D-01 9.28648D-01 -2.15004D-01 -6.72543D-01 -6.48109D-01 -6.07885D-02 3.98368D-01 1.40787D-01 -5.65510D+01 -1.04660D+01 52 7.76296D-02 2.76648D-02 2.00326D-01 7.65188D-02 1.11243D-01 2.14792D-01 -3.08725D-01 -1.86084D-01 -1.68721D-03 -9.48334D-01 53 -1.72287D-01 -1.90320D-02 -8.40682D-02 2.87076D-01 1.22478D-01 -9.96375D-02 -1.33525D-01 -1.67194D-02 -1.10025D+00 2.74573D+00 54 1.70094D-01 2.90966D-02 1.15435D-01 6.91115D-02 -7.81624D-02 1.47955D-01 -4.36435D-02 1.69500D-01 -1.28324D+00 9.83442D-01 55 8.00956D-02 1.26771D-02 -4.13030D-01 1.47338D+00 2.34611D-01 -6.07448D-02 1.74992D-02 -6.06167D-01 -9.03161D-01 -4.90115D-01 56 2.74117D-01 1.47096D-01 -1.44871D-01 -3.38411D-01 -9.72513D-01 -5.24498D-01 3.52584D-01 -2.08983D-01 9.80098D-02 -1.08005D-01 57 -1.80656D-01 1.34601D-02 2.24253D-01 -4.10934D-01 5.75781D-01 -3.58117D-01 -5.63248D-01 -6.58650D-01 9.38094D-01 1.86076D+00 51 52 53 54 55 56 57 ----- ----- ----- ----- ----- 51 4.51947D+01 52 6.30503D-02 1.66355D+02 53 -2.12858D+00 -4.63873D+01 7.01388D+01 54 -2.04174D+00 1.71364D+02 -1.05015D+02 3.12143D+02 55 -1.05787D+00 7.34718D+00 1.98229D+01 -5.06239D+00 1.00098D+02 56 1.80091D+00 -2.90121D+00 -9.41496D+00 -2.27455D+00 1.13012D+02 3.82401D+02 57 3.15115D+00 1.07431D+01 3.13750D+01 -1.03533D+01 -2.60015D+01 -1.22499D+02 6.77990D+01 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -112.92 -73.24 -32.54 53.05 55.25 75.45 1 0.03272 0.03240 -0.04444 -0.00394 0.06815 0.01930 2 -0.05299 0.02117 0.06009 0.05980 0.07461 0.01498 3 -0.04826 0.05723 -0.07251 0.00652 0.01872 0.05733 4 0.03007 0.01276 -0.03188 0.00894 0.07461 -0.02603 5 -0.05734 0.04479 0.05429 0.04076 0.06042 -0.00592 6 -0.04943 0.07693 -0.08173 -0.02153 -0.00761 0.00928 7 0.03239 -0.01636 -0.03452 -0.00033 0.09846 -0.03451 8 -0.05761 0.03227 0.05827 0.05478 0.07075 0.00934 9 -0.04815 0.09318 -0.09050 -0.05373 -0.02508 -0.02821 10 0.03087 0.01141 -0.00913 0.04030 0.04871 -0.07510 11 -0.04815 0.06272 0.04255 -0.00127 0.02425 -0.05456 12 -0.04712 0.07139 -0.07191 -0.00622 -0.00957 -0.00037 13 0.03486 0.01136 -0.00764 0.04102 0.04842 -0.07780 14 -0.02143 0.06027 0.04928 -0.00195 -0.01501 -0.02216 15 -0.03865 0.03905 -0.04313 0.02797 -0.03774 -0.06670 16 0.04976 0.03850 -0.01685 0.03041 0.04027 -0.00750 17 -0.00777 0.04179 0.05296 0.01933 -0.02659 0.03253 18 -0.02985 -0.00738 -0.03159 0.06477 -0.04301 -0.04945 19 0.03697 0.05301 -0.03057 0.01349 0.06936 0.03454 20 -0.01233 0.00828 0.05313 0.04394 -0.01003 0.07003 21 -0.03381 -0.00062 -0.03490 0.05790 -0.03883 -0.04417 22 0.08919 0.05579 -0.01055 0.04509 -0.00532 0.01752 23 -0.01609 0.04750 0.05452 0.00787 -0.01654 -0.00160 24 -0.03426 -0.03018 -0.03924 0.08868 -0.01485 0.03227 25 0.09183 0.05613 -0.01310 0.04370 -0.00684 0.03890 26 -0.03195 0.04250 0.05258 0.01061 0.01638 -0.01487 27 -0.04426 -0.03543 -0.04955 0.08457 0.01589 0.08906 28 0.10049 0.05752 -0.00375 0.05791 -0.04213 0.00650 29 -0.00268 0.05599 0.05659 -0.00498 -0.04656 -0.01242 30 -0.03349 -0.03639 -0.03428 0.11250 -0.02659 0.03114 31 0.05363 0.03597 -0.01471 0.03301 0.03686 -0.01887 32 0.02233 0.06623 0.05508 0.02287 -0.06783 0.06947 33 -0.01564 -0.02610 -0.01356 0.08572 -0.08101 -0.11538 34 0.04522 0.03797 -0.04075 0.00652 0.04282 0.02565 35 -0.05267 0.03783 0.05522 0.04556 0.06157 0.00203 36 -0.04332 0.03627 -0.06260 0.03360 0.02777 0.08071 37 0.01840 0.00646 -0.00263 0.05224 0.06077 -0.11861 38 -0.05322 0.06889 0.03698 -0.01731 0.02263 -0.08565 39 -0.04603 0.08419 -0.08481 -0.03917 -0.01895 -0.02143 40 0.04859 0.00418 0.00154 0.04989 0.02045 -0.07291 41 -0.05573 0.06820 0.03779 -0.01374 0.02753 -0.08123 42 -0.04879 0.06730 -0.07288 0.00930 0.01417 0.05376 43 0.01494 0.02037 -0.01825 0.03192 0.07882 -0.08557 44 -0.01415 0.05141 0.05182 0.00681 -0.02239 0.00367 45 -0.03642 0.05277 -0.03708 0.01496 -0.05359 -0.12667 46 0.04381 -0.01497 0.01179 0.06247 0.02424 -0.12241 47 -0.01777 0.08825 0.04971 -0.02368 -0.03067 -0.05944 48 -0.03628 0.02860 -0.03794 0.03632 -0.04254 -0.07525 49 0.09292 0.05418 -0.00282 0.05551 -0.03149 -0.01018 50 0.00931 0.06022 0.05588 -0.00199 -0.06809 0.00693 51 -0.03158 -0.03950 -0.02603 0.10861 -0.05275 -0.02420 52 0.04918 0.04995 -0.02387 0.02219 0.04958 0.02662 53 0.02819 0.06838 0.05450 0.03122 -0.07507 0.11963 54 -0.01087 -0.03429 -0.00792 0.09531 -0.09126 -0.12808 55 0.03816 0.01932 -0.01224 0.03396 0.05368 -0.06132 56 0.03057 0.07278 0.05565 0.02177 -0.07740 0.06863 57 -0.00572 -0.02289 -0.00895 0.08310 -0.09398 -0.16514 7 8 9 10 11 12 Frequency 99.07 127.48 133.71 145.72 221.21 261.24 1 0.02703 0.03662 -0.10187 -0.17256 0.00572 -0.05328 2 0.02037 0.02116 -0.04012 0.05168 -0.01240 -0.00738 3 0.02247 0.00816 -0.06540 0.01647 -0.09323 0.03213 4 -0.05251 -0.00237 -0.02297 -0.03345 0.00611 0.00192 5 0.02284 0.03626 -0.02035 0.03942 0.04698 -0.01279 6 -0.00862 0.00921 -0.00290 0.01740 -0.00155 0.03296 7 -0.18855 -0.01535 -0.01859 0.05617 -0.03333 -0.04557 8 0.02364 0.02827 -0.03572 0.05079 0.00436 -0.01333 9 -0.05126 0.01973 0.03475 0.00996 0.08246 0.01871 10 0.02123 -0.03396 0.03474 -0.02311 0.00817 0.01505 11 0.00053 0.03100 0.03515 -0.02798 0.11848 -0.02787 12 0.01638 0.00022 0.00492 0.03050 -0.01545 0.02374 13 0.02779 -0.03513 0.03674 -0.02067 0.00279 0.01776 14 -0.01721 -0.02337 0.04199 -0.03814 -0.01111 -0.07590 15 0.04633 -0.03936 0.02586 0.01921 -0.07571 -0.12478 16 0.03026 -0.03386 0.05088 0.00118 -0.03027 0.04196 17 -0.05311 -0.01948 0.01129 -0.04448 0.00040 0.01672 18 0.00181 -0.03047 -0.02615 -0.00240 -0.02616 -0.01828 19 0.04827 -0.05886 0.11686 -0.00403 -0.06388 -0.01235 20 -0.08260 -0.02298 0.01442 -0.07170 0.03371 0.08465 21 0.00875 -0.03619 -0.00999 -0.00019 -0.03869 -0.04054 22 0.01719 0.00217 0.00443 0.03204 0.01152 0.01773 23 -0.03943 -0.03668 0.01267 -0.04693 -0.03118 0.03936 24 -0.02025 -0.03004 0.02077 -0.02391 0.01500 0.00193 25 0.01910 -0.03773 -0.01372 0.04266 0.04971 -0.00658 26 -0.03021 -0.00326 0.05979 -0.06022 -0.08164 0.10287 27 -0.00670 -0.12920 0.01601 -0.01432 0.08074 -0.01249 28 -0.00374 0.08348 -0.00019 0.03529 0.00348 -0.02250 29 -0.03794 -0.09589 -0.05781 -0.02276 -0.01085 0.00550 30 -0.04567 0.10366 0.08458 -0.05185 -0.01635 -0.01180 31 0.02983 -0.02558 0.04101 0.00264 -0.02368 0.05661 32 -0.05921 0.00490 -0.02151 -0.00586 -0.00020 -0.03090 33 -0.02190 0.01279 -0.10982 -0.00246 0.01518 0.05657 34 0.05212 -0.00319 -0.05487 -0.17912 0.04457 -0.01215 35 0.02212 0.03094 -0.02225 0.04008 0.01423 -0.00381 36 0.03265 -0.02280 -0.07298 0.04152 -0.11839 0.04587 37 0.04834 -0.01730 0.05029 -0.01472 0.05729 0.00477 38 -0.00645 0.04172 0.05814 -0.04915 0.16396 -0.02545 39 -0.01061 0.00690 0.03032 -0.00826 0.02474 0.03379 40 0.02701 -0.07146 0.04632 -0.02932 -0.06407 -0.03751 41 -0.00212 0.04367 0.05411 -0.04151 0.16295 -0.01142 42 0.01520 0.01286 -0.04637 0.06685 -0.04319 0.04668 43 0.03466 0.00143 0.03291 -0.01738 0.09397 0.08406 44 -0.03338 -0.02721 0.02735 -0.04045 -0.02125 -0.03383 45 0.08129 -0.07078 0.06954 0.02119 -0.15238 -0.31711 46 0.03388 -0.06795 0.04257 -0.03572 -0.05252 -0.10399 47 0.02031 -0.05096 0.08960 -0.02749 -0.09388 -0.24254 48 0.04399 -0.04553 0.02178 0.01410 -0.08148 -0.14024 49 0.00207 0.08385 0.00424 0.02757 -0.00954 0.00690 50 -0.05036 -0.09225 -0.06667 -0.01391 0.00240 -0.04766 51 -0.05509 0.12954 0.05426 -0.05692 -0.05273 -0.01386 52 0.03965 -0.04502 0.08781 0.00696 -0.05552 -0.01048 53 -0.07864 0.07374 0.03600 -0.02642 -0.06714 -0.09332 54 -0.03435 0.04688 -0.12137 -0.01173 0.01482 0.08023 55 0.03270 -0.04079 0.03403 -0.01545 -0.00386 0.11342 56 -0.05601 -0.00549 -0.04650 0.01126 0.01824 -0.02758 57 -0.00833 -0.03745 -0.19924 0.03364 0.09750 0.12823 13 14 15 16 17 18 Frequency 327.15 336.87 371.24 421.90 498.38 560.56 1 -0.00388 0.00568 -0.02369 0.04077 -0.01952 0.00674 2 -0.00201 -0.00698 0.00519 -0.00188 -0.00833 0.00356 3 0.03075 -0.00269 0.04379 -0.05744 0.09059 0.03224 4 -0.00581 -0.00548 0.00704 -0.05876 -0.01989 -0.04813 5 -0.01489 -0.00138 -0.01569 0.03088 -0.06670 -0.00829 6 0.00275 -0.00542 0.01642 -0.02333 -0.00909 -0.01596 7 0.00697 0.00941 -0.00933 0.02712 0.02722 0.01638 8 -0.00790 -0.00620 -0.00523 0.01614 -0.03285 -0.00780 9 -0.01373 0.00126 -0.01079 0.03524 -0.07711 -0.00490 10 -0.01617 -0.01764 0.01507 -0.12781 -0.02289 -0.06272 11 -0.00849 0.00612 -0.00379 -0.00714 0.11785 0.03953 12 -0.00445 -0.00867 0.00439 -0.02847 -0.02468 -0.02732 13 -0.00408 -0.00401 0.01845 -0.09139 -0.01962 -0.01843 14 0.09069 0.02847 0.09987 -0.01365 -0.02474 0.03398 15 -0.01059 0.01140 -0.05165 0.04190 0.01176 -0.01228 16 -0.02121 0.01370 -0.02576 0.01743 -0.01904 0.07627 17 0.03342 -0.01183 0.04527 -0.01159 -0.02956 0.05686 18 -0.06501 -0.03474 -0.08666 0.01421 0.00802 0.02589 19 -0.06466 -0.04752 -0.05804 0.04545 -0.01618 0.12881 20 0.01061 -0.06475 0.06414 -0.03443 -0.04559 0.11621 21 -0.07150 -0.04687 -0.09675 0.02153 0.01043 0.02880 22 0.00503 0.01971 -0.02032 0.04755 0.02362 -0.02215 23 0.01825 -0.01434 0.01193 0.02188 -0.00530 -0.00002 24 -0.03216 -0.03262 -0.03579 0.00429 -0.00446 0.05496 25 0.02606 0.02387 0.01884 0.03769 0.01925 -0.02091 26 0.01098 0.04562 -0.05044 0.07313 0.04163 -0.11157 27 0.01791 0.03313 0.02724 0.02346 0.02214 -0.05969 28 0.01043 -0.07472 0.02494 0.01877 0.02857 -0.05760 29 -0.05737 -0.12782 0.02258 0.01061 0.00085 0.00504 30 0.03037 -0.04857 0.00518 -0.01352 -0.01347 0.01580 31 -0.01131 0.03257 0.00269 0.03475 -0.02622 0.12950 32 -0.01639 0.09304 -0.10169 -0.10917 -0.02061 0.01381 33 -0.00288 0.08373 0.05448 0.01902 -0.00361 0.00771 34 -0.00061 0.03050 -0.02516 0.05484 -0.02900 -0.10089 35 -0.00852 -0.00013 -0.01134 0.02561 -0.04143 -0.01708 36 0.04422 -0.00102 0.06897 -0.09643 0.13439 0.01786 37 -0.08351 -0.02214 -0.08064 -0.07985 0.13232 -0.02442 38 -0.03376 0.00703 -0.03604 -0.01522 0.33526 0.09050 39 -0.00012 -0.00197 0.01413 -0.07174 0.21415 0.02711 40 0.04100 -0.00556 0.07660 -0.14041 -0.13470 -0.06883 41 -0.03898 0.00400 -0.04042 -0.01474 0.28837 0.07360 42 0.00298 -0.01296 0.01730 0.00198 -0.27640 -0.09475 43 -0.05891 -0.03122 -0.00439 -0.15194 0.03328 -0.04636 44 0.07558 0.00679 0.08496 -0.00158 -0.04806 0.06916 45 0.09379 0.09836 0.01365 0.07665 0.01535 -0.07828 46 0.02291 0.02255 -0.00282 -0.06679 -0.01568 -0.04818 47 0.20520 0.11698 0.17563 0.04122 -0.03199 -0.00698 48 -0.01339 0.00969 -0.06608 0.04303 0.01339 -0.01525 49 -0.02779 -0.00975 0.05458 0.04916 0.02365 -0.02366 50 -0.02922 -0.26660 0.00617 -0.02864 0.01631 -0.07366 51 -0.13146 -0.09853 0.14138 0.02416 0.00728 -0.02948 52 -0.10852 -0.00928 -0.09394 -0.01301 -0.01719 0.09812 53 -0.51224 0.31040 0.22338 -0.05826 0.00088 -0.02192 54 -0.09490 0.17744 0.21717 0.06635 -0.00270 0.01873 55 0.11924 -0.05141 0.08055 0.10871 -0.03275 0.15472 56 0.10187 0.07762 -0.24364 -0.15741 -0.02553 0.02444 57 0.52684 -0.05987 -0.32257 -0.06003 -0.02614 0.06237 19 20 21 22 23 24 Frequency 613.62 656.91 758.85 792.28 817.16 825.60 1 0.00365 0.00414 -0.03546 0.03100 -0.03687 0.01623 2 0.09118 -0.00119 0.01005 -0.04990 0.01991 0.06371 3 0.06210 -0.01681 -0.01165 0.01716 -0.00807 -0.02224 4 -0.03849 0.00185 0.12876 -0.12254 0.02751 0.12133 5 0.00886 0.00017 0.00085 0.00175 -0.01043 -0.02089 6 -0.06497 0.01087 0.03204 0.00411 -0.01463 -0.02573 7 -0.01499 -0.00179 -0.03430 0.03128 0.00260 -0.03296 8 -0.07482 0.01197 -0.00171 0.03231 -0.02345 -0.06118 9 0.11607 -0.00178 -0.00352 -0.00940 0.00120 -0.01346 10 0.00959 -0.00909 -0.01566 0.00756 -0.02903 -0.01314 11 -0.01804 -0.01205 -0.00274 0.02595 0.03202 0.01698 12 -0.14026 0.01134 -0.02501 0.01833 -0.01761 0.03703 13 0.03979 -0.01551 -0.03359 0.03625 -0.01485 -0.05239 14 -0.01287 -0.05215 0.00555 0.06220 0.06423 0.03898 15 -0.02085 0.00512 -0.05244 -0.03440 0.01176 0.02250 16 -0.00223 0.03612 -0.00387 -0.00317 0.01194 0.00423 17 -0.02344 -0.07576 -0.01151 -0.02031 0.00900 0.01579 18 0.00166 -0.11686 -0.00603 -0.00579 0.05541 0.03212 19 -0.01505 0.02391 -0.00503 -0.01722 0.06888 0.03998 20 -0.01074 -0.09871 0.15756 0.08308 -0.07231 -0.05773 21 -0.00310 -0.11427 -0.02690 -0.02091 0.08120 0.05008 22 -0.00159 -0.07304 0.06509 0.03086 -0.03420 -0.01606 23 -0.01342 -0.03365 -0.07561 -0.11740 -0.05524 -0.03356 24 0.00449 -0.04780 0.13570 0.09285 -0.04430 -0.01470 25 -0.00891 -0.07436 -0.02087 -0.06233 -0.05515 -0.02463 26 0.01636 0.00134 0.01716 0.04445 0.00654 0.01885 27 0.00846 0.05908 -0.04095 0.01201 0.02952 0.03136 28 0.01468 0.04590 -0.01257 0.04369 0.05321 0.03642 29 0.00673 0.05684 0.01732 0.00024 -0.02505 -0.02401 30 -0.00538 0.01986 -0.02859 -0.05909 -0.03151 -0.03498 31 -0.00618 0.09563 -0.00391 -0.00574 0.02501 0.01888 32 0.00538 0.03946 -0.00830 0.00782 0.01210 0.00407 33 -0.00539 0.01303 -0.00235 -0.00111 0.01003 0.00387 34 -0.13089 0.01858 0.17813 -0.18817 0.60330 -0.58255 35 0.01339 0.00909 0.01049 -0.01291 0.01890 -0.01904 36 0.13524 -0.02751 0.07849 -0.13348 0.26800 -0.13563 37 0.03733 0.07584 -0.05263 -0.10640 -0.15024 -0.10800 38 -0.03960 0.05093 0.04571 -0.08140 -0.04269 0.00068 39 -0.19476 0.05234 0.07220 -0.07685 -0.05793 0.07156 40 0.04179 -0.10028 -0.12158 0.18746 0.06234 0.00393 41 -0.03929 0.05118 0.02815 -0.06463 -0.05142 -0.01259 42 -0.13112 -0.03147 0.02047 0.02119 0.06652 0.08186 43 -0.01396 -0.06513 -0.16077 0.14344 0.05216 -0.03127 44 -0.02566 -0.08793 -0.04836 0.02618 0.10905 0.08149 45 0.07696 0.16404 0.25108 -0.06063 -0.19197 -0.11740 46 0.16568 -0.00512 0.13277 -0.05772 -0.06811 -0.12760 47 0.04923 0.15364 0.28774 0.02445 -0.16229 -0.07855 48 0.00674 -0.01486 -0.03266 -0.05638 0.02063 0.01471 49 0.00407 -0.00682 0.00292 0.03021 0.01315 0.02887 50 0.02949 0.17934 -0.00560 0.05669 0.07307 0.01676 51 0.01207 0.11796 -0.00800 0.05577 0.04598 0.08024 52 0.01288 -0.01350 -0.01717 0.00589 0.10531 0.03760 53 0.01168 0.05194 0.00195 -0.00181 -0.05536 -0.04384 54 -0.01559 0.08954 0.01109 -0.01070 -0.06426 -0.02415 55 -0.03341 0.02065 -0.01104 -0.02567 0.04800 0.06173 56 0.01591 0.11289 0.00142 0.02236 -0.01143 -0.01545 57 -0.00083 0.16032 0.01872 0.02605 -0.03564 -0.00931 25 26 27 28 29 30 Frequency 868.61 875.96 890.62 958.85 998.01 1055.93 1 0.00125 -0.01162 0.01303 0.00138 0.01767 -0.00064 2 -0.02233 -0.08733 0.03070 0.01650 0.05894 -0.00690 3 0.00589 0.03035 -0.01929 -0.00247 -0.03836 0.00621 4 0.01016 0.04480 -0.04935 -0.00553 -0.05506 -0.00540 5 0.00628 0.02406 -0.00331 -0.01124 -0.01847 -0.00006 6 0.02261 0.07952 -0.01319 -0.02489 -0.01227 -0.03630 7 -0.00535 -0.01734 0.00883 0.00620 0.00959 0.00775 8 0.02137 0.07307 -0.00365 -0.02852 -0.02222 -0.02856 9 -0.00027 -0.00173 0.01369 -0.01338 0.00037 -0.01858 10 -0.01518 -0.03870 0.04145 -0.04037 -0.04342 -0.05511 11 -0.00787 -0.00752 -0.06592 0.06164 -0.05884 0.08336 12 -0.02355 -0.09954 0.03913 0.03400 0.08369 0.04100 13 0.01090 0.03448 -0.00787 0.01608 0.07802 0.07058 14 0.00029 0.00169 -0.03962 0.00302 0.03735 -0.09722 15 -0.02107 -0.04424 0.01220 -0.03472 -0.09249 0.01083 16 0.02070 0.00694 0.02521 0.02582 0.00108 -0.01017 17 0.00191 0.00593 0.09447 -0.10382 -0.02761 0.08320 18 0.01536 0.06948 -0.01957 -0.02827 0.08137 0.00552 19 -0.04066 -0.00936 -0.01991 -0.09712 -0.07269 0.01568 20 -0.01479 -0.04402 0.17957 -0.12589 0.04796 0.25960 21 0.00261 0.07081 -0.03674 -0.05380 0.05198 -0.01293 22 -0.00975 -0.03648 -0.00527 0.01393 -0.02108 -0.02765 23 -0.00973 0.01497 -0.03517 0.02348 0.02149 0.01692 24 -0.01518 -0.06027 -0.00491 0.00295 -0.02632 -0.01276 25 -0.01709 -0.00748 -0.01977 0.02899 -0.00493 -0.02275 26 0.00670 -0.00319 -0.00355 -0.00515 -0.00371 -0.00363 27 0.00373 0.03209 0.00772 -0.01362 0.01156 0.01268 28 0.03075 0.02091 0.01293 -0.04426 0.02104 0.03453 29 -0.02641 -0.01186 -0.03102 0.04341 -0.00668 -0.02260 30 0.02872 -0.02247 -0.04071 0.03515 -0.00438 -0.02156 31 -0.00482 0.00311 -0.04718 -0.02328 0.00462 -0.00077 32 0.00801 0.01586 0.04990 0.04795 -0.03034 0.00385 33 0.05216 0.00045 0.03890 0.05583 -0.01214 -0.02142 34 -0.09821 -0.14993 0.07280 -0.01016 0.03765 -0.02803 35 -0.00883 -0.02278 0.03736 -0.01448 0.05630 -0.05187 36 -0.05938 -0.13191 -0.00395 0.04096 -0.02558 0.07008 37 -0.00817 -0.06372 0.27023 -0.22654 -0.08223 -0.16819 38 0.01604 0.00747 0.09455 -0.06676 0.08966 -0.08276 39 0.00758 -0.06183 0.14049 -0.04641 0.33693 -0.13810 40 -0.05590 -0.09557 -0.11863 0.05818 -0.20853 -0.11333 41 0.01467 0.00571 0.09431 -0.05917 0.07727 -0.04401 42 -0.02934 -0.06943 -0.13393 0.18362 -0.03060 0.37100 43 -0.04682 -0.09117 -0.13694 0.15137 -0.06472 0.09226 44 0.01024 0.02477 0.00020 -0.10477 0.04831 -0.17527 45 0.01665 0.03929 0.05824 0.09555 0.04612 0.20367 46 0.05581 0.27068 -0.03251 -0.03722 0.16709 0.25222 47 0.04887 0.01116 0.07829 0.10359 0.14758 0.03315 48 -0.01455 0.02050 -0.00692 -0.05904 -0.07661 0.04954 49 -0.30221 0.13542 0.03966 0.04845 0.03804 0.02233 50 0.41883 -0.14746 -0.01435 -0.09628 -0.04962 -0.01880 51 -0.65657 0.28213 0.23288 0.14488 -0.03923 -0.07370 52 0.16573 0.14418 0.07157 0.29321 0.14413 -0.16508 53 -0.05588 -0.10780 -0.28852 -0.27791 0.11498 0.03187 54 -0.08828 -0.13156 -0.15925 -0.26718 -0.04830 0.09483 55 0.07226 0.03039 0.29217 0.08466 -0.26359 0.13321 56 -0.12357 -0.01117 -0.16212 -0.09826 0.09607 -0.02915 57 -0.26470 -0.04787 -0.23560 -0.24496 0.08790 0.00417 31 32 33 34 35 36 Frequency 1073.86 1137.01 1185.10 1193.14 1258.09 1290.37 1 0.00071 0.00173 -0.00842 0.00348 -0.00096 -0.00381 2 -0.02274 0.01955 -0.04853 -0.01693 -0.02419 -0.03307 3 0.01869 -0.01350 0.02182 0.01211 0.00821 0.01080 4 -0.02507 0.00421 0.04390 -0.03366 0.00298 0.02784 5 0.01239 -0.00773 0.04957 0.01257 0.03947 0.03263 6 -0.03124 0.02345 -0.06979 -0.04115 -0.04908 -0.05983 7 0.00893 -0.00289 -0.00573 0.00869 -0.00076 -0.00607 8 -0.00662 0.00313 -0.00043 -0.00780 0.00770 0.01839 9 -0.00204 0.00293 0.00493 -0.00218 0.01255 0.01462 10 0.11013 -0.02090 -0.05266 0.04916 0.03336 -0.03500 11 0.04798 -0.03734 -0.03067 0.01137 -0.03152 -0.03533 12 0.02091 -0.00545 0.00874 0.02736 0.00816 0.00593 13 -0.10942 0.02361 0.07102 0.00089 -0.03920 0.03830 14 -0.02398 -0.00428 0.03853 0.02849 0.02261 0.02052 15 -0.05621 0.03421 0.05473 -0.03731 -0.03345 -0.02645 16 -0.06323 -0.18233 -0.02160 -0.04386 -0.00268 -0.00888 17 0.00031 0.01673 -0.00757 -0.00136 -0.05861 -0.02688 18 0.07633 -0.01197 -0.04426 -0.00123 0.01523 0.09407 19 -0.19890 -0.31819 -0.20583 0.04264 0.20120 -0.01675 20 0.12699 -0.01980 0.07642 -0.46395 -0.16703 0.05017 21 0.02749 -0.03956 -0.10105 0.07972 0.06625 0.09036 22 -0.01775 0.01491 -0.00757 0.03026 -0.03843 0.01199 23 0.02632 -0.01073 0.01570 -0.05467 0.09934 -0.06078 24 -0.02694 0.01952 0.04179 0.00424 0.06315 -0.06624 25 0.00042 0.00462 -0.01865 0.01254 -0.04737 0.02917 26 0.00120 0.00972 0.00063 0.01179 -0.01869 0.01492 27 0.00960 -0.00371 0.00374 -0.00839 0.01361 -0.00160 28 0.01492 -0.00427 0.02286 -0.03171 0.06344 -0.03649 29 -0.01600 0.00852 0.00990 0.02205 -0.00061 0.00996 30 -0.00763 0.00192 -0.01154 0.02111 -0.02746 0.02840 31 0.06987 0.10751 0.00505 0.01560 -0.01334 0.00482 32 -0.02065 0.01708 -0.01473 0.01972 0.02928 0.02737 33 -0.00676 -0.02326 0.01223 -0.01522 -0.00934 -0.03821 34 0.00191 0.02985 -0.03859 -0.02388 0.00627 -0.04063 35 -0.04373 0.04473 -0.11508 -0.04344 -0.04632 -0.10576 36 0.05163 -0.04304 0.12537 0.04389 0.05785 0.11435 37 0.14952 -0.09283 0.36318 0.06580 -0.04397 0.08251 38 -0.06603 0.03481 0.01914 -0.00282 0.03125 0.02807 39 -0.18083 0.15473 -0.17319 -0.00793 0.15772 0.02266 40 0.11086 0.06975 -0.33854 -0.30816 0.03013 -0.07402 41 -0.01183 -0.00973 0.04711 0.05815 0.01299 0.00713 42 0.14628 -0.15920 0.15288 0.30295 -0.07140 -0.04692 43 -0.20851 0.21337 0.00769 -0.30960 0.10103 0.24319 44 -0.05159 -0.08924 0.13445 0.18900 -0.08410 -0.10081 45 0.14120 0.03232 -0.13310 -0.11056 0.07260 0.07098 46 -0.13421 0.10231 -0.20549 0.32587 -0.01349 -0.34378 47 0.22832 -0.16227 -0.03435 -0.11383 0.01242 0.25324 48 -0.08581 0.07462 -0.01255 0.06544 -0.02283 -0.15544 49 0.01777 0.02501 0.09981 -0.04160 0.19720 -0.09387 50 -0.02590 -0.05155 -0.16251 0.06247 -0.34472 0.16087 51 -0.01635 -0.05521 -0.09513 0.04128 -0.29078 0.10970 52 0.23131 0.10850 0.19533 -0.12696 -0.20795 -0.25236 53 0.02461 -0.03995 -0.00537 -0.01241 -0.05971 0.03102 54 -0.09012 -0.03953 -0.10755 0.06550 0.07928 0.13253 55 -0.08103 0.22040 -0.17885 0.20686 0.24309 0.27776 56 0.03870 -0.03789 0.03738 -0.04989 -0.08776 -0.04570 57 0.00654 -0.08409 -0.01032 -0.03091 -0.08825 0.00968 37 38 39 40 41 42 Frequency 1312.14 1355.91 1368.20 1388.66 1400.04 1438.72 1 0.00039 0.00320 0.00523 0.00476 -0.00442 0.02370 2 -0.05225 0.00677 -0.01727 -0.00930 -0.00468 0.03302 3 0.01497 -0.00197 -0.01373 -0.01854 0.01317 -0.07226 4 0.00350 -0.01460 0.01354 0.02029 0.00309 -0.03567 5 0.05573 -0.01140 0.01578 0.00963 0.00469 -0.07181 6 -0.10826 0.01935 -0.03575 -0.02265 -0.01095 0.09222 7 -0.00340 0.00285 -0.00369 -0.00482 -0.00070 0.00089 8 0.03748 -0.00644 0.02169 0.01793 -0.00145 0.04054 9 0.03069 -0.00601 0.01194 0.00841 0.00210 -0.00021 10 0.06325 0.02881 -0.04373 -0.06764 0.00371 0.02727 11 -0.01745 -0.02414 -0.01814 0.02123 0.01378 0.00658 12 -0.02886 -0.00984 0.04734 0.07234 -0.01798 -0.04980 13 -0.02750 -0.05538 -0.03909 0.02415 0.08675 0.03222 14 -0.01513 0.07025 -0.00014 -0.00855 -0.06007 -0.00709 15 0.04021 -0.00488 -0.04548 -0.01657 0.01268 0.01638 16 0.02196 -0.05999 -0.01650 -0.02347 -0.10650 -0.02212 17 0.00727 -0.07336 0.09576 -0.06483 0.03173 -0.02803 18 -0.02812 -0.01224 -0.02696 -0.00133 -0.02296 0.00025 19 -0.05798 0.48318 0.25560 0.09194 0.56717 -0.00190 20 0.20305 0.46765 -0.35972 0.28581 -0.08073 -0.03233 21 -0.07192 0.03667 0.09593 -0.02627 0.14020 0.01066 22 0.00018 -0.00864 0.00857 -0.00425 -0.00248 -0.00956 23 -0.01833 -0.00610 -0.00233 -0.01938 -0.01864 0.05895 24 -0.01474 -0.02881 0.01378 -0.02454 -0.00308 0.04121 25 0.01253 0.02620 -0.00070 0.01102 0.00933 0.00292 26 0.00735 0.00918 0.00143 0.00974 0.00847 -0.00385 27 -0.00219 -0.00334 -0.00368 0.00014 -0.00130 -0.00841 28 -0.01139 -0.00865 -0.00390 -0.00621 -0.00211 0.01275 29 -0.00114 -0.00359 -0.01437 0.01524 0.00912 -0.03352 30 0.00462 0.00641 -0.00886 0.01406 0.00451 -0.02538 31 -0.00056 0.01169 0.00108 0.00259 0.01078 0.00862 32 -0.01318 0.01006 -0.02635 0.01607 -0.00147 0.00903 33 0.01296 0.02499 0.02650 -0.00007 0.02806 -0.00558 34 -0.06136 -0.02510 -0.08484 -0.07595 0.03382 -0.15547 35 -0.17340 0.01722 -0.21737 -0.19855 0.08981 -0.37464 36 0.19056 -0.03050 0.26310 0.24862 -0.11081 0.48247 37 -0.45971 0.12967 0.18772 0.17108 -0.16213 -0.08623 38 0.08305 -0.02225 0.02223 0.03326 0.00274 -0.01634 39 0.44719 -0.07290 -0.03569 -0.05531 0.06936 -0.01928 40 -0.03011 -0.27612 0.14614 0.43933 0.03778 -0.14891 41 -0.00193 0.05355 -0.03201 -0.07958 -0.01039 0.01908 42 0.04273 0.13458 -0.11583 -0.22222 -0.00463 0.09406 43 -0.04343 0.25607 0.30845 -0.38663 -0.24532 -0.06145 44 0.01313 -0.07242 -0.21237 0.17921 0.08640 0.05787 45 -0.01966 0.02252 0.13885 -0.06442 -0.01157 -0.04898 46 0.05183 0.18333 0.17988 0.21262 -0.33553 -0.16857 47 -0.11618 -0.15591 0.01180 -0.12695 0.18105 0.07369 48 0.07371 0.08290 0.01115 0.04875 -0.12879 -0.04929 49 -0.04244 -0.03210 -0.05678 0.02823 0.04065 -0.05408 50 0.07666 0.05306 0.11449 -0.05802 -0.07477 0.11024 51 0.07408 0.02564 0.09743 -0.05446 -0.05439 0.09147 52 0.09525 0.05053 0.20534 -0.06577 0.13218 -0.04435 53 0.00140 -0.04384 0.02948 -0.03535 -0.03178 -0.01653 54 -0.04338 -0.02143 -0.08503 0.02429 -0.06329 0.01937 55 -0.12516 -0.01968 -0.18531 0.06925 -0.08379 0.03855 56 0.03177 0.00327 0.04909 -0.02369 0.01401 -0.00621 57 0.02038 -0.01779 0.05910 -0.04451 -0.00825 -0.01669 43 44 45 46 47 48 Frequency 1493.89 1508.40 1516.01 1667.52 1842.80 1887.19 1 0.00659 -0.00796 0.00475 -0.00017 -0.00304 -0.00393 2 0.01093 -0.01558 0.00523 -0.00006 0.00416 0.01250 3 -0.01760 0.02095 -0.01551 0.00019 0.00940 0.01119 4 -0.01504 0.01947 0.00331 0.00048 0.01220 0.02540 5 -0.01133 0.02258 -0.00219 -0.00200 -0.06544 -0.19164 6 0.03095 -0.04211 0.01599 -0.00056 -0.04142 -0.09105 7 0.00231 -0.00152 -0.00040 -0.00019 -0.00666 -0.01629 8 0.00177 -0.00501 0.00343 0.00116 0.04375 0.11982 9 -0.00346 0.00363 -0.00153 0.00044 0.02277 0.05829 10 0.00221 -0.00495 0.04401 -0.00045 -0.00147 -0.00258 11 -0.00457 0.00172 0.00112 0.00196 0.00442 0.01115 12 -0.03437 0.05403 0.04989 -0.00102 0.00793 0.01163 13 -0.04274 -0.00726 -0.00812 0.00235 0.00389 -0.00631 14 -0.04130 -0.03292 -0.00265 -0.00014 -0.00021 0.00194 15 0.03654 0.02624 0.00560 0.00297 0.00267 -0.00148 16 0.00415 -0.02541 0.01543 0.00003 -0.01719 0.00691 17 0.01973 -0.04090 0.03168 -0.02025 -0.01199 0.00547 18 0.00747 -0.00677 0.00241 -0.01566 0.00017 0.00050 19 0.01059 0.01416 -0.01279 0.02802 0.03720 -0.02716 20 0.02700 0.00759 0.00666 0.02667 0.04854 -0.01777 21 -0.00184 0.00678 -0.01058 -0.02001 0.00101 -0.00426 22 0.01531 -0.02493 0.01142 -0.00551 0.19846 -0.07186 23 -0.05950 0.07101 -0.06541 0.01146 0.06956 -0.02591 24 -0.04209 0.05464 -0.04110 0.00711 -0.05983 0.02101 25 -0.01314 0.01849 -0.00785 0.00067 -0.12023 0.04150 26 0.00582 -0.00487 0.00696 -0.00179 -0.04644 0.01495 27 0.00893 -0.01139 0.00679 -0.00096 0.03431 -0.01182 28 -0.00553 0.00944 -0.00721 0.00258 -0.01755 0.00897 29 0.04457 -0.04880 0.04335 -0.00403 -0.00660 0.00580 30 0.02753 -0.03294 0.02829 -0.00285 0.00487 -0.00105 31 -0.00932 0.01328 -0.01068 -0.06990 -0.00094 0.00084 32 -0.00464 0.00829 -0.00729 -0.02015 -0.00059 0.00002 33 0.00247 -0.00219 0.00242 -0.00831 0.00141 -0.00052 34 -0.04467 0.05863 -0.04917 0.00318 -0.00319 0.03789 35 -0.06898 0.07718 -0.10922 0.00467 0.00809 0.09274 36 0.08734 -0.09146 0.13556 -0.00418 -0.05794 -0.11695 37 0.09408 -0.13633 -0.28531 -0.00460 -0.00317 0.03398 38 0.12624 -0.17643 -0.35294 0.00312 -0.01912 -0.01886 39 0.12534 -0.14960 -0.30309 0.00297 -0.02419 -0.04623 40 0.07038 -0.05924 -0.25015 0.00887 -0.02153 -0.02290 41 -0.12331 0.16186 0.34759 -0.00469 0.01545 -0.00619 42 0.16460 -0.24959 -0.40781 0.00378 0.00066 0.05122 43 0.21649 0.07511 0.01669 -0.02853 -0.00884 0.01822 44 0.04770 0.10832 -0.02638 0.01055 0.01375 -0.01061 45 -0.47142 -0.41986 0.04054 -0.00433 -0.02164 0.00068 46 0.21020 0.21071 -0.00770 -0.00496 0.00666 0.01660 47 0.47296 0.37193 -0.02793 -0.01603 0.00522 -0.00041 48 0.03632 0.03189 0.01228 0.00595 0.00227 0.00626 49 0.13383 -0.13161 0.11840 -0.01136 -0.01270 0.02969 50 -0.26843 0.26587 -0.24455 0.01911 0.04876 -0.08012 51 -0.19804 0.20740 -0.18518 0.00264 0.04077 -0.06164 52 0.03533 -0.02574 0.03543 0.42882 0.00407 -0.00346 53 0.01388 -0.01610 0.01893 0.49082 -0.00295 -0.00284 54 -0.02058 0.01379 -0.01846 -0.13542 0.00044 -0.00050 55 0.00390 0.01845 -0.00731 0.54451 -0.00464 -0.00136 56 -0.00837 -0.00069 -0.00355 -0.07987 0.00156 -0.00138 57 0.00621 -0.01741 0.01411 0.39583 0.00331 -0.00596 49 50 51 52 53 54 Frequency 3088.88 3096.30 3132.87 3151.70 3199.36 3564.84 1 0.00012 -0.00039 0.00015 -0.00001 0.00016 -0.00129 2 -0.00015 0.00008 -0.00032 -0.00047 0.00058 0.00473 3 0.00005 0.00009 -0.00009 -0.00007 -0.00006 0.00295 4 0.00026 0.00024 -0.00036 0.00041 0.00002 0.00006 5 0.00007 -0.00009 0.00023 0.00071 -0.00247 0.00020 6 -0.00051 -0.00022 -0.00002 -0.00033 0.00016 -0.00013 7 -0.00004 0.00003 0.00010 0.00010 -0.00018 -0.00003 8 0.00011 0.00002 0.00006 -0.00029 0.00081 -0.00016 9 0.00011 0.00004 0.00005 -0.00033 0.00014 0.00004 10 -0.00168 0.00125 0.00900 0.03975 -0.00095 0.00021 11 0.00199 0.00274 0.00810 0.00786 -0.08903 -0.00037 12 -0.00203 0.00139 0.01029 0.04997 0.01153 0.00002 13 -0.03000 -0.01663 -0.00998 0.00166 -0.00186 0.00015 14 -0.02672 -0.02623 -0.05660 0.01285 -0.00594 0.00003 15 0.04554 0.00804 -0.06257 0.01612 -0.00306 0.00037 16 0.00704 -0.01526 0.00321 0.00012 -0.00048 0.00129 17 -0.00482 0.00887 -0.00278 0.00056 0.00015 -0.00110 18 -0.03330 0.06861 -0.01642 0.00000 -0.00005 -0.00206 19 -0.09017 0.18110 -0.03884 -0.00112 0.00024 0.00207 20 0.05452 -0.10801 0.02318 0.00032 -0.00026 -0.00038 21 0.39836 -0.81382 0.18811 -0.00154 -0.00113 0.00866 22 0.00035 -0.00106 0.00023 0.00032 -0.00010 -0.00273 23 0.00031 0.00027 0.00057 0.00003 0.00011 0.00031 24 -0.00033 0.00127 -0.00053 -0.00019 0.00010 0.00142 25 -0.00027 0.00045 -0.00033 -0.00055 0.00023 0.00113 26 -0.00014 0.00003 0.00003 0.00023 -0.00035 0.00020 27 0.00017 -0.00034 0.00011 -0.00011 0.00013 -0.00045 28 0.00074 -0.00089 0.00045 0.00048 0.00032 -0.01137 29 0.00065 -0.00128 0.00052 0.00031 0.00019 -0.00684 30 -0.00003 -0.00023 0.00022 -0.00001 -0.00006 0.00109 31 0.00023 -0.00019 -0.00009 -0.00019 0.00007 -0.04086 32 -0.00039 0.00037 -0.00012 -0.00029 0.00008 -0.02399 33 0.00067 -0.00107 0.00055 -0.00010 0.00004 -0.02577 34 -0.00049 0.00229 -0.00098 -0.00002 0.00074 0.01892 35 0.00096 0.00008 0.00255 0.00217 0.00081 -0.07338 36 0.00005 -0.00094 0.00179 0.00182 -0.00416 -0.04644 37 0.01004 -0.00019 -0.02788 -0.19233 -0.23452 -0.00024 38 -0.03385 -0.00070 0.07421 0.49744 0.57441 0.00054 39 0.02213 0.00133 -0.04354 -0.31203 -0.37503 -0.00019 40 0.00602 -0.01544 -0.07942 -0.28145 0.24351 0.00093 41 0.01208 -0.03496 -0.17584 -0.59724 0.49951 0.00224 42 0.00373 -0.01654 -0.08014 -0.26950 0.23528 0.00089 43 0.16673 0.14463 0.26521 -0.06075 0.03050 -0.00044 44 0.40477 0.34238 0.62527 -0.13873 0.06358 -0.00030 45 0.16342 0.13244 0.22714 -0.05226 0.02400 -0.00187 46 0.18889 0.05570 -0.14351 0.04196 -0.00412 -0.00006 47 -0.08785 -0.02869 0.05092 -0.01477 0.00191 0.00078 48 -0.70731 -0.22664 0.52377 -0.14034 0.01438 -0.00063 49 -0.00320 0.00841 -0.00288 -0.00291 -0.00288 0.19678 50 -0.01446 0.01807 -0.00898 -0.00985 -0.00378 0.10025 51 -0.00706 0.00710 -0.00486 -0.00405 -0.00089 -0.03057 52 0.00174 -0.00001 0.00058 0.00087 -0.00074 0.36482 53 0.00360 -0.00458 0.00155 -0.00040 0.00026 -0.21074 54 -0.00464 0.00519 -0.00073 0.00130 -0.00094 0.57428 55 0.00460 0.00265 0.00351 -0.00001 0.00010 0.18119 56 0.00085 0.00073 0.00197 0.00266 -0.00087 0.55723 57 0.00167 -0.00088 -0.00246 -0.00040 0.00018 -0.19981 55 56 57 Frequency 3583.56 3603.91 3639.26 1 -0.00624 0.01291 0.00006 2 0.02199 -0.04454 -0.00019 3 0.01394 -0.02909 -0.00015 4 0.00019 -0.00021 -0.00001 5 0.00144 -0.00561 -0.00008 6 -0.00020 0.00037 0.00001 7 -0.00009 0.00002 0.00000 8 -0.00083 0.00285 0.00004 9 0.00008 0.00040 0.00001 10 0.00088 0.00052 0.00015 11 -0.00048 0.00031 0.00003 12 0.00040 -0.00010 0.00006 13 -0.00075 -0.00070 -0.00037 14 -0.00058 -0.00014 -0.00044 15 0.00025 -0.00004 0.00000 16 0.00188 0.00084 0.00042 17 0.00026 0.00006 0.00049 18 -0.00145 -0.00046 -0.00039 19 -0.00737 -0.00518 -0.00169 20 0.00093 0.00082 0.00044 21 0.01382 0.00498 0.00545 22 -0.00861 0.00185 -0.00051 23 0.00004 0.00236 -0.00014 24 0.00390 0.00013 -0.00011 25 0.00348 -0.00176 0.00014 26 0.00046 -0.00121 0.00002 27 -0.00141 0.00022 -0.00004 28 -0.04341 -0.02364 -0.00126 29 -0.02571 -0.01284 -0.00074 30 0.00438 0.00318 0.00013 31 0.00984 0.00053 -0.00697 32 0.00589 -0.00032 0.05866 33 0.00827 0.00154 -0.05084 34 0.09096 -0.18990 -0.00092 35 -0.34488 0.71390 0.00333 36 -0.21798 0.45066 0.00211 37 -0.00294 0.00018 -0.00044 38 0.00586 0.00096 0.00075 39 -0.00248 -0.00474 -0.00054 40 -0.00201 -0.00051 -0.00050 41 -0.00459 0.00426 -0.00095 42 -0.00173 -0.00146 -0.00052 43 0.00173 0.00030 0.00182 44 0.00163 -0.00210 0.00179 45 0.00136 0.00128 0.00222 46 -0.00018 0.00172 0.00108 47 0.00054 -0.00061 -0.00086 48 0.00052 -0.00054 -0.00032 49 0.73635 0.37416 0.02008 50 0.38602 0.20013 0.01073 51 -0.10632 -0.05243 -0.00383 52 -0.09980 -0.01229 0.32075 53 0.05791 0.00729 -0.15627 54 -0.15678 -0.01881 0.50533 55 -0.04244 -0.00207 -0.22244 56 -0.12735 -0.00141 -0.65884 57 0.04956 0.00173 0.20245 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -112.919 || -0.006 0.003 0.008 2 -73.236 || 0.050 0.256 -0.055 3 -32.539 || 0.020 0.009 0.081 4 53.050 || 0.043 -0.033 0.108 5 55.252 || -0.011 -0.119 -0.108 6 75.449 || 0.104 -0.083 0.209 7 99.074 || 0.351 0.043 0.073 8 127.484 || -0.187 0.221 0.083 9 133.706 || -0.391 0.032 0.250 10 145.718 || -0.376 0.204 0.150 11 221.211 || -0.010 0.263 -0.350 12 261.244 || 0.230 -0.293 0.027 13 327.148 || -0.197 -0.397 0.150 14 336.873 || -0.278 -0.165 -0.397 15 371.239 || 0.093 -0.599 0.064 16 421.902 || -0.045 -0.047 0.243 17 498.376 || -0.183 -0.107 0.154 18 560.559 || -0.400 0.347 0.172 19 613.617 || -0.297 0.009 -0.294 20 656.912 || -0.277 -0.146 0.226 21 758.850 || 0.716 -0.104 0.446 22 792.284 || -0.577 -0.168 0.200 23 817.158 || 1.369 -0.560 -0.102 24 825.601 || -0.949 -0.259 0.109 25 868.608 || 0.220 -0.427 1.365 26 875.965 || 0.020 0.067 0.313 27 890.624 || 0.791 -0.499 -0.088 28 958.846 || 0.944 -0.822 -0.587 29 998.012 || -0.389 0.039 0.306 30 1055.929 || -0.232 0.286 0.139 31 1073.855 || -0.414 0.553 -0.033 32 1137.011 || -0.378 -0.435 -0.092 33 1185.097 || -0.023 0.476 -0.673 34 1193.138 || 0.227 -0.165 -0.216 35 1258.093 || -0.133 0.501 -0.467 36 1290.368 || 0.476 -0.005 -0.516 37 1312.143 || -0.033 0.330 -0.202 38 1355.909 || -0.547 -0.076 0.170 39 1368.200 || -0.134 0.059 0.427 40 1388.658 || 0.011 -0.711 -0.118 41 1400.045 || -0.085 -0.398 -0.547 42 1438.716 || -1.174 -1.062 1.957 43 1493.892 || 0.715 -1.307 -0.564 44 1508.398 || -0.641 1.739 0.330 45 1516.010 || 0.079 -1.251 -0.799 46 1667.522 || 0.800 0.527 0.355 47 1842.798 || 2.762 -0.446 -1.401 48 1887.195 || -0.065 -2.794 -0.890 49 3088.878 || -0.226 -0.138 0.193 50 3096.301 || -0.397 -0.135 0.269 51 3132.872 || -0.003 -0.246 -0.310 52 3151.698 || 0.194 -0.006 0.212 53 3199.363 || -0.043 -0.300 0.012 54 3564.842 || 1.180 0.251 -0.001 55 3583.556 || 2.450 -0.031 -0.759 56 3603.914 || -0.594 3.271 1.251 57 3639.257 || 0.152 -0.414 0.486 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -112.919 || 0.000005 0.000 0.005 0.001 2 -73.236 || 0.003082 0.071 3.005 0.559 3 -32.539 || 0.000305 0.007 0.298 0.055 4 53.050 || 0.000630 0.015 0.614 0.114 5 55.252 || 0.001120 0.026 1.092 0.203 6 75.449 || 0.002658 0.061 2.592 0.482 7 99.074 || 0.005653 0.130 5.511 1.024 8 127.484 || 0.003924 0.091 3.826 0.711 9 133.706 || 0.009366 0.216 9.130 1.697 10 145.718 || 0.008902 0.205 8.678 1.613 11 221.211 || 0.008326 0.192 8.116 1.509 12 261.244 || 0.006027 0.139 5.875 1.092 13 327.148 || 0.009496 0.219 9.257 1.721 14 336.873 || 0.011360 0.262 11.075 2.059 15 371.239 || 0.016096 0.371 15.691 2.917 16 421.902 || 0.002732 0.063 2.663 0.495 17 498.376 || 0.002979 0.069 2.904 0.540 18 560.559 || 0.013414 0.309 13.076 2.431 19 613.617 || 0.007570 0.175 7.380 1.372 20 656.912 || 0.006472 0.149 6.309 1.173 21 758.850 || 0.031278 0.722 30.491 5.668 22 792.284 || 0.017366 0.401 16.929 3.147 23 817.158 || 0.095298 2.199 92.901 17.270 24 825.601 || 0.042465 0.980 41.397 7.696 25 868.608 || 0.090716 2.093 88.434 16.440 26 875.965 || 0.004458 0.103 4.346 0.808 27 890.624 || 0.038208 0.881 37.247 6.924 28 958.846 || 0.082862 1.912 80.778 15.017 29 998.012 || 0.010680 0.246 10.412 1.936 30 1055.929 || 0.006715 0.155 6.546 1.217 31 1073.855 || 0.020745 0.479 20.223 3.760 32 1137.011 || 0.014773 0.341 14.401 2.677 33 1185.097 || 0.029475 0.680 28.734 5.342 34 1193.138 || 0.005435 0.125 5.299 0.985 35 1258.093 || 0.021098 0.487 20.567 3.823 36 1290.368 || 0.021373 0.493 20.835 3.873 37 1312.143 || 0.006514 0.150 6.350 1.180 38 1355.909 || 0.014456 0.334 14.092 2.620 39 1368.200 || 0.008829 0.204 8.607 1.600 40 1388.658 || 0.022553 0.520 21.986 4.087 41 1400.045 || 0.020120 0.464 19.614 3.646 42 1438.716 || 0.274519 6.333 267.615 49.750 43 1493.892 || 0.109928 2.536 107.163 19.922 44 1508.398 || 0.153673 3.545 149.808 27.849 45 1516.010 || 0.095812 2.210 93.403 17.364 46 1667.522 || 0.045261 1.044 44.123 8.202 47 1842.798 || 0.424403 9.791 413.729 76.913 48 1887.195 || 0.372797 8.601 363.421 67.560 49 3088.878 || 0.004646 0.107 4.530 0.842 50 3096.301 || 0.010744 0.248 10.474 1.947 51 3132.872 || 0.006781 0.156 6.611 1.229 52 3151.698 || 0.003571 0.082 3.482 0.647 53 3199.363 || 0.003983 0.092 3.882 0.722 54 3564.842 || 0.063046 1.455 61.461 11.426 55 3583.556 || 0.285130 6.578 277.959 51.673 56 3603.914 || 0.546761 12.614 533.010 99.087 57 3639.257 || 0.018666 0.431 18.197 3.383 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Projected Nuclear Hessian trans-rot subspace norm:8.8038D-33 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 5.43158D+00 2 -3.40777D+00 4.08001D+01 3 -7.85006D+00 3.97492D+00 2.39602D+01 4 -5.30710D+00 -2.69765D+00 3.48128D+00 2.40469D+01 5 -1.26120D+00 -1.51776D+01 4.74897D+00 -3.65274D+00 7.98117D+01 6 3.33383D+00 9.03480D+00 -1.49470D+01 -9.68374D+00 1.45227D+01 5.27611D+01 7 1.08715D+00 -5.99768D-01 -3.38173D-01 -6.98668D+00 5.65728D+00 3.30263D+00 3.13398D+00 8 2.37101D-01 -7.00169D+00 -2.97821D-01 5.20657D+00 -4.62370D+01 -1.96528D+01 -4.95971D+00 4.78403D+01 9 -3.89885D-01 1.08143D+00 2.29111D+00 3.19060D+00 -1.92134D+01 -1.79605D+01 -3.40789D+00 1.83422D+01 1.49605D+01 10 1.10980D+00 -3.16178D-01 8.29388D-01 -8.15844D+00 2.27933D-01 1.59574D+00 1.36788D+00 4.60558D-01 7.26089D-01 3.80791D+01 11 -8.76683D-01 -4.90917D-01 2.46170D+00 -8.28592D-02 -6.71568D+00 -2.96495D-01 1.07048D+00 -1.24792D+00 -3.27953D+00 1.22413D+00 12 7.59133D-01 6.46154D-01 -1.60348D+00 1.93991D+00 -4.05258D-01 -1.49853D+01 8.12117D-01 -1.42500D+00 -1.36349D+00 3.30962D+00 13 8.14343D-02 1.71488D-01 -1.94223D-01 -1.40263D+00 2.87718D-01 1.44548D+00 1.40914D-01 -3.22209D-01 -3.01052D-01 -1.54058D+01 14 6.09850D-02 -1.64037D-02 1.10220D-01 4.15710D-01 -2.58166D-01 -1.03381D-01 -9.43122D-02 3.08407D-02 -9.11732D-02 1.11309D-01 15 -3.41388D-01 1.39026D-01 -2.35827D-01 3.21994D+00 4.11064D-02 4.11117D-01 -2.96855D-01 -1.42017D-01 -3.42285D-01 1.00119D+00 16 -1.34567D-01 5.74674D-02 4.09170D-02 -1.19773D-01 1.43587D-01 -6.74126D-02 1.38697D-02 2.33323D-02 1.05191D-02 -1.35067D+00 17 -6.63585D-02 -9.93061D-04 4.21212D-02 1.18780D-02 -2.12925D-02 -1.53587D-01 -8.66854D-03 9.75508D-02 8.76215D-02 3.83659D-01 18 -1.42593D-01 6.56732D-02 -1.76715D-01 1.46281D-01 -3.93543D-01 4.29300D-01 1.68110D-02 6.00979D-02 -1.08286D-01 -1.14947D-03 19 -2.22343D-01 -3.57789D-01 4.43343D-01 -3.97071D-01 1.22599D+00 -3.20496D-01 5.36973D-02 -3.82734D-01 -7.34728D-02 2.07165D-01 20 -9.08346D-03 -3.02001D-01 1.29708D-01 3.88110D-01 3.80626D-01 -7.99885D-02 -1.52008D-01 2.42459D-02 2.32929D-03 -4.07849D-02 21 4.13127D-01 -1.59524D-01 9.18010D-02 -3.95736D-01 4.68348D-01 1.13656D-01 -1.14673D-01 1.11049D-01 3.03281D-02 1.98947D-01 22 2.73822D-01 -1.27903D+00 -8.51949D-02 1.93389D-01 1.03765D+00 -5.20516D-01 -4.02859D-02 -6.78210D-01 -2.67296D-02 1.26849D-01 23 -7.04509D-02 -5.24240D-01 -4.58585D-02 2.14693D-01 2.03623D-01 -4.18465D-01 -7.15810D-02 9.93355D-03 1.42249D-01 1.16609D-01 24 -8.35829D-02 3.09318D-01 -3.57482D-02 -1.33021D-02 -5.01593D-01 1.12707D-01 9.23227D-03 2.48303D-01 3.74349D-02 -5.10259D-02 25 -6.86486D-02 1.23910D+00 1.51378D-01 -1.45799D-01 -1.02266D+00 5.28089D-01 8.50494D-02 3.97435D-01 -5.20874D-02 -1.71701D-01 26 4.21606D-01 -4.43938D-01 -3.12723D-01 2.02343D-02 3.83239D-01 -9.15005D-02 -1.23903D-02 -8.72790D-02 -1.21779D-02 6.85716D-02 27 2.64986D-01 -9.58005D-01 5.69829D-02 1.78570D-01 8.03593D-01 -5.41999D-01 -7.18026D-02 -2.60601D-01 9.68625D-02 -5.63205D-02 28 -6.10847D-02 5.62480D-01 1.65824D-04 -6.20938D-02 -5.17141D-01 2.09660D-01 5.90482D-02 1.87488D-01 -4.45163D-03 -8.18668D-02 29 2.97904D-02 -3.29848D-02 4.30269D-02 -6.13296D-02 1.61704D-01 6.43450D-02 3.06280D-03 -2.54413D-02 -2.98994D-02 9.43364D-03 30 2.91713D-02 -2.60389D-01 6.08607D-03 -1.58632D-02 2.75484D-01 -7.34889D-02 -3.63013D-04 -8.73914D-02 4.01362D-02 1.12044D-01 31 -6.62824D-02 6.95944D-02 2.01219D-02 9.85579D-02 -2.26612D-01 -1.29947D-01 3.02285D-02 5.20897D-02 6.00737D-02 9.61310D-03 32 -7.35076D-03 1.39742D-01 -2.78375D-02 -9.48232D-02 -8.75814D-02 2.30590D-01 1.85798D-02 5.76198D-02 -4.07946D-02 9.09433D-02 33 1.00561D-01 -5.05247D-02 9.63502D-02 -5.83430D-02 8.59907D-02 -1.89200D-01 -1.25839D-03 2.82837D-02 8.02655D-02 -7.48804D-02 34 -1.15915D+01 2.12726D+01 1.68899D+01 -7.13844D-01 5.19435D-01 -3.19075D+00 1.37905D+00 -1.88198D+00 6.87899D-01 -5.07363D-01 35 1.86528D+01 -7.50008D+01 -4.03529D+01 1.45779D+00 -1.36926D+01 -4.16078D+00 -1.92866D-01 1.32769D+00 1.28131D+00 2.42297D-02 36 1.73072D+01 -4.97247D+01 -4.57392D+01 -3.35165D+00 3.20195D+00 6.71212D+00 7.46390D-01 3.30591D+00 -2.91796D-01 6.25519D-01 37 -1.03035D-01 -1.39167D-01 9.39193D-01 7.49753D-01 -2.64395D+00 1.25576D+00 -7.54535D-02 -1.16514D-01 -4.59495D-02 -2.11573D+01 38 1.56079D-01 -1.43781D-01 2.23008D-01 -9.32112D-01 1.02007D+00 -1.78582D-01 -5.85428D-02 2.43518D-01 -4.69563D-01 2.08186D+01 39 8.21021D-01 1.34371D-01 -1.70156D+00 -3.28241D+00 8.58915D+00 -4.75393D+00 2.26669D-01 -3.03222D-01 9.03486D-01 -1.36563D+01 40 -3.67646D-02 2.92915D-01 -1.14928D-01 1.24569D+00 2.22384D+00 2.70774D-01 -2.70769D-01 3.50220D-01 1.04374D+00 -2.62194D+01 41 1.76177D-01 -5.09348D-02 3.70921D-01 3.57012D-01 -1.43514D+00 -6.00776D-01 -2.03213D-01 5.97662D-01 -2.70672D-01 -2.70444D+01 42 3.43692D-01 5.98571D-01 3.58886D-01 -4.82192D+00 -8.29988D+00 -1.69163D+00 1.09781D+00 -5.32714D-01 -1.72024D+00 -1.25038D+01 43 -9.34750D-03 5.75452D-02 2.27329D-01 1.84936D-01 -9.24507D-01 -6.91381D-01 1.42267D-01 4.59140D-01 8.00978D-02 -5.17131D+00 44 -1.06046D-01 -1.42502D-01 1.50400D-01 -1.14990D-01 3.00757D-01 5.04608D-02 -5.12262D-02 1.49040D-01 1.14598D-01 -8.55142D-02 45 1.24673D-01 -4.22739D-03 -1.28781D-01 1.32189D-01 3.89574D-01 3.18061D-01 -2.05211D-01 4.59409D-02 4.70006D-02 1.39193D-01 46 2.58370D-01 -1.80113D-01 4.60158D-01 -1.87524D+00 -3.12793D-01 -1.58887D+00 2.67103D-01 3.42827D-01 4.97274D-01 -3.98723D+00 47 -3.12501D-02 -4.07915D-02 2.48671D-02 2.27592D-02 3.60564D-01 1.23842D-01 8.29918D-03 1.48431D-01 2.55859D-02 -1.33973D-01 48 9.17700D-02 -1.26615D-02 -1.78439D-02 -9.49010D-02 -1.29561D-01 3.22435D-01 4.77401D-03 1.74807D-01 1.00161D-01 4.76040D-01 49 2.07147D-01 1.37454D+00 -9.07664D-01 4.48433D-02 -3.60578D+00 3.53481D-01 -8.94314D-02 1.40473D+00 5.85733D-01 2.25861D+00 50 -1.99885D-01 -1.61948D+00 7.38532D-01 -8.58797D-03 3.70142D+00 -5.38514D-01 1.45224D-01 -1.61814D+00 -6.30466D-01 -2.24895D+00 51 -1.84382D-01 -1.41919D+00 7.75519D-01 -3.08924D-02 3.47674D+00 -6.22730D-01 1.90582D-01 -1.44509D+00 -5.36208D-01 -2.09846D+00 52 2.85420D-02 2.52597D-02 3.86773D-02 1.22792D-02 9.86552D-03 -2.12894D-01 3.23569D-02 -5.77125D-02 1.85554D-02 -1.20388D-01 53 -1.36490D-01 -4.77420D-02 7.82025D-03 -2.51645D-03 1.35232D-01 1.57864D-01 1.37444D-02 3.09819D-02 1.11214D-02 2.22323D-01 54 1.04002D-01 1.04067D-01 -1.00156D-01 -3.65760D-02 -2.91954D-01 -3.90127D-03 1.28047D-02 1.10988D-01 4.71849D-02 3.84426D-01 55 -1.47375D-02 2.05935D-01 -8.58813D-02 -5.35367D-02 -2.77317D-01 1.80949D-01 5.15686D-02 -1.19898D-02 -8.32392D-02 -6.16598D-02 56 -3.18424D-03 1.62380D-02 -1.18633D-02 2.85275D-02 8.33540D-02 1.64722D-02 -6.28979D-03 1.31882D-02 1.15429D-02 1.42610D-01 57 9.37173D-02 2.02819D-01 -7.30757D-02 2.31532D-02 -1.67379D-01 2.21343D-01 -7.36138D-03 8.53914D-02 -4.63228D-02 9.34941D-02 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- 11 5.47606D+01 12 -1.26117D+00 4.32999D+01 13 -8.84161D-04 2.94681D-01 4.09520D+01 14 -6.56993D+00 4.54246D-02 3.04970D+00 4.50970D+01 15 6.07160D-02 -6.58825D+00 -1.67564D+00 4.36730D+00 4.78796D+01 16 1.95088D+00 -1.26658D+00 -7.49206D+00 2.94053D+00 -1.92489D+00 4.25927D+01 17 -1.79686D-02 -1.18618D-01 9.30656D-01 -1.07713D+01 3.10626D+00 6.68628D-01 3.91130D+01 18 -4.85547D-01 7.77674D-02 -1.07938D+00 3.76263D+00 -9.21330D+00 -4.40348D+00 1.67931D+00 5.00564D+01 19 -1.08699D-01 7.97505D-03 1.07870D+00 -5.29547D-01 -4.57320D+00 -1.73765D+01 1.11619D+00 1.44847D+01 7.45244D+01 20 1.91709D-01 -1.24204D-01 -1.32928D+00 7.17431D-01 7.55079D+00 1.19594D+00 -1.51933D+01 -1.02082D+01 -6.31869D+00 6.04810D+01 21 -7.49911D-02 6.05818D-02 1.35002D-01 -1.15406D-02 -5.11773D+00 1.52473D+01 -9.93221D+00 -8.60591D+01 -5.83560D+01 3.52062D+01 22 1.65448D-01 1.31082D-01 1.20986D+00 1.09228D+00 8.66961D-01 -6.98000D+00 -8.86797D-01 -1.23141D+00 1.41367D+00 1.74065D+00 23 6.30866D-02 2.51350D-02 2.96900D-01 -2.85686D+00 9.36148D-02 -2.87793D+00 -1.26097D+01 -2.10038D+00 6.83106D-01 -1.24218D+00 24 -6.64891D-02 -1.59495D-01 9.17599D-01 1.38716D+00 8.55731D-01 -1.33223D+00 -2.40527D+00 -8.73197D+00 -2.66985D+00 -9.74577D+00 25 -3.93521D-02 -2.45646D-01 -5.04205D-01 2.25169D-02 -2.70842D-01 -1.07230D+00 -1.19405D+00 1.07855D+00 -1.00104D-01 8.26569D-02 26 -1.80153D-01 9.17266D-02 -7.10244D-02 2.33532D-01 -4.10047D-03 -2.29675D+00 8.41651D-02 4.41319D-01 -1.22128D-01 4.45210D-02 27 6.05763D-02 -1.07626D-02 -1.22701D-01 -2.23144D-01 2.85438D-03 -7.62506D-03 -1.78420D-01 1.15340D+00 -1.31194D-02 8.67104D-01 28 3.56365D-02 -5.93770D-02 4.59689D-02 -1.01104D-01 -8.05503D-03 -7.02278D-02 2.43949D-02 6.05786D-01 3.88935D-01 4.12856D-02 29 9.74294D-03 9.69841D-03 -1.57035D-01 -3.07155D-02 -2.04703D-01 1.28594D+00 -1.28735D+00 -2.42182D+00 -7.40682D-01 -1.57643D+00 30 1.97478D-02 1.11811D-01 -3.16764D-01 -2.85838D-01 -3.67243D-01 1.19320D+00 -1.38441D+00 8.40995D-02 -1.76248D-01 -7.38636D-02 31 2.49692D-01 -1.55105D-01 -2.35966D+00 8.23966D-02 -4.08173D-02 -1.64427D+01 9.78104D-01 3.18142D+00 -5.34344D+00 -3.27386D-01 32 -2.03900D-01 1.88297D-01 2.10292D+00 -1.22412D-01 -3.02294D-01 -1.39389D+00 -6.37798D+00 1.27620D+00 8.07684D-01 3.40657D-01 33 3.03174D-01 -2.83199D-02 -1.82906D+00 -1.18716D-03 1.45223D-01 1.02179D+00 1.26626D+00 -7.08008D+00 8.39031D+00 9.00456D-01 34 -2.64197D-01 5.06409D-01 3.00353D-01 -2.41029D-01 2.70542D-01 -4.54089D-01 -2.67724D-01 3.57374D-01 -4.34246D-01 -7.37759D-01 35 7.61416D-01 -1.18039D-01 -6.64090D-01 -3.65435D-02 -2.09220D-01 -7.25147D-03 5.00318D-02 3.67511D-01 -7.42373D-01 1.67881D-01 36 1.01853D+00 -4.90237D-01 -9.41883D-02 -1.41032D-01 -2.71979D-01 9.24812D-02 1.12732D-01 1.97531D-01 -6.94169D-01 -1.66539D-01 37 2.03672D+01 -1.39046D+01 -3.98074D+00 7.96348D+00 -5.20902D+00 -1.68675D+00 -3.76798D-01 7.08637D-01 1.90291D-01 -3.13467D-01 38 -6.66590D+01 3.35802D+01 -2.08254D-02 1.77843D-02 -2.57615D-01 4.20658D-02 3.92327D-01 -2.20080D-01 -1.93195D-01 -5.80075D-02 39 3.21096D+01 -3.53104D+01 -5.49537D-02 -8.24398D-01 3.17967D-01 1.22087D-01 -1.18345D-01 7.08827D-02 2.34179D-01 -1.81538D-01 40 -2.63591D+01 -1.25049D+01 -4.43486D+00 -8.24327D+00 -3.73914D+00 -2.43173D-01 -4.22489D-01 5.47605D-03 1.13373D-01 4.59773D-02 41 -6.97957D+01 -2.58679D+01 -1.49434D-01 7.34118D-01 4.93271D-01 -1.23459D-01 6.63973D-02 4.43891D-02 2.02466D-01 -1.68380D-01 42 -2.46044D+01 -2.74516D+01 2.69948D-01 1.14483D+00 3.14592D-01 -5.33114D-02 -2.09507D-01 -9.55325D-02 2.27990D-01 -4.73091D-02 43 -8.19969D+00 -3.09769D+00 -2.32080D+01 -2.46664D+01 -8.84744D+00 6.63117D-01 3.99714D+00 1.02391D+00 2.15269D-01 -7.04128D-01 44 6.27219D-01 2.80270D-01 -2.48426D+01 -7.25018D+01 -2.24549D+01 -1.79780D+00 -7.78619D+00 -1.62723D+00 -5.26144D-01 1.19832D+00 45 5.54456D-01 1.38516D-01 -9.25565D+00 -2.31216D+01 -2.29472D+01 1.66126D+00 6.13282D+00 1.07974D+00 7.77449D-01 -3.13573D-01 46 1.30525D+00 9.61082D+00 -1.84373D+01 1.87241D+00 1.91330D+01 5.90159D-01 -3.56048D-01 -3.98307D+00 -1.35257D+00 2.33459D+00 47 -1.11460D-01 -5.11152D-02 2.17923D+00 -1.54791D+01 -8.92013D+00 -1.64144D+00 1.47411D-01 7.59168D+00 2.57139D+00 -3.26627D+00 48 -1.44267D-01 1.60441D-02 1.88582D+01 -8.71585D+00 -8.43185D+01 8.80952D-01 1.70130D-01 -5.67739D+00 -1.36039D+00 2.60430D+00 49 -2.50624D-01 -7.04867D-02 -1.91222D+00 -1.21936D+00 1.02199D+00 2.82407D+00 1.13089D+00 -1.79184D+00 -2.44996D+00 8.57046D-02 50 2.63020D-01 1.06098D-01 1.28800D+00 7.63428D-01 -1.01868D+00 2.61549D-01 -2.78696D+00 4.62718D-01 -2.32496D-01 -8.25254D-01 51 2.46736D-01 -1.34271D-02 1.46848D+00 9.69775D-01 -5.41688D-01 -7.98016D-01 -1.84508D+00 5.51170D-01 6.03790D-01 -9.70165D-01 52 4.44480D-01 -2.38794D-01 -1.73182D+00 -4.72998D-01 5.33890D-01 -5.68228D+00 2.65930D+00 -8.79040D+00 2.15302D+00 5.58416D-01 53 3.14945D-02 1.01411D-01 6.12070D-01 -2.12168D-01 2.43379D-02 8.34576D-01 -7.43386D-01 -5.95819D-01 -1.34394D+00 6.76440D-01 54 -2.55642D-01 1.85280D-01 3.07407D-01 1.83861D-02 1.33110D-01 2.92896D+00 -1.79325D+00 1.86129D+00 1.08139D+00 -3.31941D-01 55 1.39629D-01 1.22522D-02 4.28252D-01 -5.82234D-01 8.21877D-02 -4.27173D+00 -9.99117D+00 2.58506D+00 -1.50573D+00 -3.27031D-01 56 -2.13080D-01 6.10817D-03 8.48255D-01 5.61559D-01 2.99880D-01 3.86094D-01 -1.13544D-01 -1.68019D+00 1.72290D+00 -4.02517D-03 57 2.82428D-02 -2.99538D-01 -7.56972D-01 -2.23300D-03 5.83882D-01 2.21853D+00 1.19763D+00 -1.88532D+00 1.58178D+00 6.61379D-01 21 22 23 24 25 26 27 28 29 30 ----- ----- ----- ----- ----- 21 3.19083D+02 22 7.38394D-01 7.77154D+01 23 -3.50510D-01 1.41443D+01 4.69631D+01 24 -3.15187D+00 -2.02049D+01 7.38853D+00 3.49385D+01 25 -1.78608D-01 -4.49470D+01 -1.53726D+01 1.04083D+01 4.52706D+01 26 1.78193D-01 -1.53988D+01 -1.38478D+01 3.11693D+00 1.36595D+01 1.16128D+01 27 6.63900D-01 1.08700D+01 3.20172D+00 -9.56733D+00 -1.31942D+01 -2.20896D+00 8.02360D+00 28 -7.21616D-02 -1.15643D+01 5.68420D+00 6.56677D+00 -5.40945D+00 1.80416D+00 4.00398D+00 3.54399D+01 29 -1.56847D-01 3.04107D+00 -1.54911D+01 -7.43913D+00 4.48825D-01 2.05692D+00 4.17137D-01 6.93243D+00 2.36987D+01 30 2.31490D-01 5.09771D+00 -8.89640D+00 -1.20571D+01 3.23588D+00 -2.12092D-01 -7.16325D-01 -1.06751D+01 9.03236D+00 1.28101D+01 31 6.70809D-01 -1.83719D+00 -5.75213D-01 -1.12964D-01 -2.54581D-01 -3.95690D-01 -1.64921D-02 -2.34040D-01 -3.30247D-01 3.01621D-02 32 1.46029D-01 -1.61400D+00 -3.90990D-01 -4.70008D-02 -7.12760D-01 -4.28718D-01 6.26715D-02 -1.39741D+00 -5.56390D-01 -4.96042D-02 33 8.41438D-01 4.62627D-01 -3.15313D-01 -3.09567D-01 -2.78862D-01 1.34516D-02 2.59443D-01 -6.44038D-01 -2.61682D-01 3.44498D-01 34 -8.57357D-01 -3.66837D+00 -1.53335D-01 1.96625D+00 1.48206D+00 -4.56002D-01 -1.77459D+00 1.19379D+00 -4.39400D-01 -7.56592D-01 35 -4.43873D-01 4.46245D+00 2.51133D+00 -1.14015D+00 -3.33470D+00 -2.55831D+00 1.12774D+00 -2.04619D+00 1.77218D-01 1.04480D+00 36 -1.58064D-01 3.64300D+00 1.15149D+00 -1.28970D+00 -2.81445D+00 -2.11501D-01 -4.32502D-01 -1.33876D+00 1.75354D-01 9.81949D-01 37 -6.13801D-02 -5.13248D-01 -3.72050D-01 1.30785D-01 5.18896D-01 6.50392D-02 -2.83609D-04 1.32385D-01 1.16056D-02 -4.53293D-02 38 1.79038D-01 -3.29746D-01 3.02531D-01 1.90295D-02 7.79735D-02 -3.24456D-01 1.87158D-01 1.21084D-01 -4.52830D-02 4.14825D-03 39 -1.74303D-02 -1.25534D-01 2.17839D-03 -8.34569D-03 1.23064D-01 -3.36494D-02 9.05202D-02 7.91977D-02 -2.08139D-02 -5.50878D-03 40 -3.52615D-01 -6.90791D-01 3.00246D-01 -3.69088D-02 5.90765D-01 2.07284D-01 2.22425D-02 1.24215D-01 -2.17475D-02 -5.71975D-02 41 -2.01926D-01 5.64479D-01 -1.28298D-01 -1.74094D-02 3.55790D-01 -1.07790D+00 4.23475D-01 -1.04995D-01 6.97102D-02 1.13752D-01 42 -2.12605D-01 -1.00222D+00 -5.42069D-02 4.11191D-01 3.86530D-01 2.03420D-01 -9.04100D-02 2.61700D-01 -6.80865D-02 -2.73932D-01 43 2.46392D-01 -8.24811D-01 9.79382D-02 -5.51611D-01 4.24984D-01 3.94293D-02 5.20973D-02 9.15718D-02 7.72882D-02 2.10223D-01 44 5.27595D-02 1.30582D+00 1.87632D-01 1.10775D+00 -4.57023D-01 -8.41480D-02 -7.55180D-02 4.51066D-02 -1.18836D-01 -2.73522D-01 45 1.12504D+00 -1.15976D+00 2.82175D-01 -1.00039D+00 3.58951D-01 -9.55954D-03 1.42681D-01 5.01591D-02 1.86023D-01 5.24203D-01 46 -1.31020D+00 1.84190D-01 -2.35289D-01 1.38550D-01 2.09143D-01 -1.81359D-02 -8.34625D-02 -7.59954D-02 -1.79754D-02 -8.70199D-03 47 2.73239D+00 1.39674D-01 5.92707D-01 3.52305D-01 -2.17867D-01 -1.78694D-01 -5.96617D-02 2.76269D-02 -1.25993D-02 -8.40161D-02 48 -2.75909D-01 1.64241D-01 -2.13352D-01 -3.35843D-01 -2.80152D-02 9.13989D-02 7.65397D-02 -1.41593D-01 1.26890D-01 2.64084D-01 49 3.07288D+00 -1.23419D+01 -1.21554D+00 4.44318D+00 5.77136D-01 8.67966D-02 4.53815D-01 -8.07125D+01 -4.13952D+01 9.41995D+00 50 -3.77205D+00 9.56945D-01 8.03492D+00 4.68969D+00 4.41659D+00 -5.13332D-01 -3.28756D+00 -4.78933D+01 -4.07046D+01 1.06145D+00 51 -3.69165D+00 6.09475D+00 5.84043D+00 -2.24779D-02 2.97371D+00 -1.41242D+00 -4.60515D-01 5.64856D+00 -1.67063D+00 -8.83811D+00 52 -2.63630D-02 -4.08301D-01 2.56261D-01 1.82431D-02 2.29123D-01 -3.55580D-03 -1.38323D-02 1.38809D-01 5.07458D-02 -1.02657D-01 53 3.39012D-01 8.38843D-02 4.76670D-01 -1.86891D-01 -1.53024D-01 -1.79680D-01 -4.43233D-02 -1.13770D-01 -5.56664D-01 2.30083D-01 54 1.63114D+00 -9.02076D-01 2.13911D-02 8.33358D-02 3.07896D-01 7.66813D-02 -3.56115D-02 1.79189D-01 -3.57689D-01 2.57268D-02 55 6.77888D-03 -1.46355D+00 9.01691D-01 1.02564D+00 -2.16725D-01 -5.59150D-01 -2.19320D-01 4.48536D-01 -4.00189D-02 -2.08287D-02 56 -3.63526D-01 4.52696D-01 4.81446D-02 7.23043D-02 -8.57883D-02 1.15049D-01 -2.32592D-02 -3.48457D-01 -1.20808D-01 -1.47869D-01 57 2.18413D-01 -2.06278D-02 -4.14983D-01 -6.11454D-01 -4.89921D-01 -2.58168D-01 2.85518D-01 -9.12824D-01 -4.58743D-01 -1.08416D-01 31 32 33 34 35 36 37 38 39 40 ----- ----- ----- ----- ----- 31 3.84505D+01 32 6.44479D+00 3.84373D+01 33 8.59943D+00 -1.61845D+01 3.22437D+01 34 3.30003D-01 2.25989D-01 -2.51544D-01 4.77566D+01 35 -1.53176D-01 -5.71067D-01 -1.14204D-01 -7.20010D+01 3.38656D+02 36 -1.70807D-01 -2.93443D-01 -1.62504D-01 -5.76249D+01 1.67035D+02 1.67971D+02 37 -2.19434D-01 3.47601D-01 -3.25894D-01 -2.72321D-01 8.50255D-01 1.14848D-02 8.43361D+01 38 -1.08459D-01 4.62128D-02 2.19365D-02 5.44517D-02 8.52563D-02 -7.89057D-01 -7.75492D+01 2.43676D+02 39 6.04335D-02 -4.80520D-02 7.17509D-02 2.19994D-01 -1.72844D+00 -5.25023D-01 4.81716D+01 -1.24572D+02 1.31733D+02 40 4.77784D-02 1.06927D-01 5.82212D-02 6.34517D-01 1.13219D-01 -2.24756D-01 4.67041D+00 8.05757D+00 5.84295D+00 1.02363D+02 41 -1.65729D-02 -6.07209D-02 -2.43032D-02 -3.99850D-01 9.33378D-01 9.49988D-01 -9.54639D+00 -1.83748D+01 -9.95608D+00 9.95254D+01 42 -9.07487D-03 5.55656D-03 -2.09461D-02 -2.61166D-01 4.40717D-01 -2.62599D+00 8.46169D+00 1.28344D+01 7.54477D+00 4.50952D+01 43 5.67963D-01 2.46123D-01 -7.67388D-02 -1.35899D-01 3.83464D-01 -3.69804D-01 1.22967D+00 8.08944D-02 -2.63791D-01 -6.18355D+00 44 -5.13918D-01 5.45150D-01 5.39241D-02 3.01357D-01 -4.31934D-01 -2.87421D-01 -2.53313D-01 7.28564D-01 3.21619D-02 8.87677D-01 45 3.32932D-01 -1.45132D-01 6.48991D-02 -3.19342D-01 3.91569D-01 1.16425D-01 -5.11187D-01 -2.56608D-01 -5.00006D-02 6.79840D-01 46 3.73180D-01 -5.96283D-02 -2.36492D-02 -4.31667D-01 6.77499D-01 2.15119D-01 1.33708D+00 4.06085D-01 -2.19102D-01 1.59062D+00 47 -4.04685D-01 1.61637D-01 -3.31258D-01 2.96811D-01 -3.14675D-01 -5.43443D-02 1.11471D-01 -1.45317D-01 -4.49020D-01 4.29448D-02 48 6.05328D-02 -1.22317D-01 4.28109D-01 -1.82958D-01 -1.51856D-01 -1.07225D-01 4.51862D-01 -1.40773D-01 2.46127D-01 2.34428D-01 49 -2.63756D+00 1.40504D+00 5.07405D-01 -9.50499D-01 9.99700D-01 8.67650D-01 -4.09397D-01 9.45739D-01 -8.29016D-01 -6.97060D-01 50 2.46605D+00 7.80569D-01 1.15204D+00 -3.97429D-01 1.86877D+00 8.84048D-01 6.57957D-03 -1.00330D+00 7.49309D-01 1.21408D-02 51 1.55651D+00 1.60163D+00 -1.49937D+00 4.02475D-01 1.60605D-01 5.11338D-01 -3.03751D-02 -9.41365D-01 7.99141D-01 1.60888D-01 52 -4.00793D+01 1.06294D+01 -4.08536D+01 -2.08954D-01 2.26432D-01 1.31307D-02 -5.22472D-01 -8.12460D-02 1.63997D-01 2.59591D-02 53 6.68230D+00 -1.61832D+01 2.04449D+01 -4.50705D-03 3.14908D-02 6.77290D-02 -3.71707D-02 1.26232D-01 -4.44033D-02 -1.42010D-01 54 -4.78363D+01 3.06760D+01 -8.28670D+01 -1.51654D-01 1.93663D-01 1.17418D-01 2.27600D-01 2.43439D-02 -1.12848D-01 4.05834D-02 55 -2.34274D+01 -2.62343D+01 5.45099D+00 2.39329D-01 -2.36428D-01 -9.13548D-02 1.21398D-01 -5.48216D-02 1.24931D-01 3.82013D-01 56 -3.09941D+01 -1.00411D+02 3.46819D+01 -2.32030D-01 2.65811D-02 8.30810D-02 9.73592D-02 -9.51207D-02 2.84806D-02 -9.47004D-02 57 3.44284D+00 2.40853D+01 -1.44062D+01 8.09719D-02 -3.20197D-01 -2.66994D-01 -1.58942D-01 1.26766D-01 -1.10554D-01 -2.81312D-02 41 42 43 44 45 46 47 48 49 50 ----- ----- ----- ----- ----- 41 2.61621D+02 42 9.55238D+01 9.88770D+01 43 8.81824D-01 1.22289D+00 9.51894D+01 44 5.49709D-01 -3.54119D-01 9.03697D+01 2.73025D+02 45 3.71953D-01 7.87002D-01 3.69729D+01 8.12801D+01 8.23713D+01 46 -5.26704D-01 -1.59545D-01 2.88225D+00 -2.52512D-02 -1.16393D+01 7.33343D+01 47 9.53200D-02 4.29224D-01 7.97433D+00 -2.19331D+00 -2.66348D+01 -1.05862D+01 5.55285D+01 48 1.25622D-01 3.07615D-01 2.03102D+00 -1.45424D+00 -9.43994D+00 -7.03848D+01 2.89563D+01 3.16871D+02 49 -2.37473D-01 -6.88542D-01 2.08167D-01 9.41406D-02 4.60931D-01 -2.16122D-01 3.11841D-01 -1.43437D-02 3.65928D+02 50 8.74800D-01 7.62319D-01 2.42891D-01 -1.09612D+00 -2.37534D-02 3.44800D-01 -1.21468D-01 4.97745D-01 1.64810D+02 1.37625D+02 51 5.73446D-01 8.22983D-01 -1.39126D-01 -6.49679D-01 -6.68774D-01 -5.06485D-02 3.75311D-01 8.56334D-02 -5.63476D+01 -1.05137D+01 52 1.80777D-01 1.72329D-01 1.61626D-01 4.54731D-02 5.40999D-02 1.21391D-01 -3.41877D-01 -1.72174D-01 -2.22338D-01 -9.52836D-01 53 -1.85595D-01 -5.25914D-02 -5.51747D-02 4.22924D-01 1.95468D-01 -1.64392D-01 -1.32601D-01 -7.53457D-02 -1.04997D+00 2.67360D+00 54 3.88467D-02 -8.69839D-02 9.12041D-02 9.75150D-02 -5.23886D-02 1.24135D-01 -1.78826D-02 1.85621D-01 -1.12267D+00 9.98045D-01 55 1.72266D-01 1.33248D-01 -4.25129D-01 1.40140D+00 2.45482D-01 -1.02652D-01 2.31596D-02 -5.31580D-01 -1.09210D+00 -4.64462D-01 56 1.90944D-01 1.41342D-01 -1.46501D-01 -2.58584D-01 -9.47632D-01 -5.87635D-01 2.79612D-01 -2.52166D-01 1.02076D-01 -2.26283D-01 57 -3.36328D-01 -7.33015D-02 1.98765D-01 -4.48443D-01 5.71360D-01 -3.70148D-01 -6.13613D-01 -6.20630D-01 1.00484D+00 1.78978D+00 51 52 53 54 55 56 57 ----- ----- ----- ----- ----- 51 4.50901D+01 52 2.05299D-01 1.66269D+02 53 -2.14355D+00 -4.63759D+01 7.01640D+01 54 -2.14367D+00 1.71392D+02 -1.04963D+02 3.12125D+02 55 -9.77426D-01 7.27604D+00 1.97768D+01 -5.03353D+00 1.00073D+02 56 1.85084D+00 -2.93523D+00 -9.37611D+00 -2.18230D+00 1.12961D+02 3.82387D+02 57 3.11436D+00 1.07014D+01 3.13742D+01 -1.03202D+01 -2.59741D+01 -1.22517D+02 6.78274D+01 center of mass -------------- x = -0.04527407 y = -0.02267856 z = 0.03808587 moments of inertia (a.u.) ------------------ 1479.956908631686 515.797743789522 420.588056626824 515.797743789522 1522.366225279922 -315.176083856415 420.588056626824 -315.176083856415 2187.660512382499 Rotational Constants -------------------- A= 0.076225 cm-1 ( 0.109668 K) B= 0.029977 cm-1 ( 0.043129 K) C= 0.025168 cm-1 ( 0.036210 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 98.542 kcal/mol ( 0.157037 au) Thermal correction to Energy = 104.485 kcal/mol ( 0.166507 au) Thermal correction to Enthalpy = 105.077 kcal/mol ( 0.167451 au) Total Entropy = 94.921 cal/mol-K - Translational = 40.849 cal/mol-K (mol. weight = 147.0531) - Rotational = 29.705 cal/mol-K (symmetry # = 1) - Vibrational = 24.367 cal/mol-K Cv (constant volume heat capacity) = 35.334 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 29.375 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00 1 -0.03493 0.06477 -0.01315 0.03906 0.03221 0.06622 2 -0.00000 -0.01006 0.07647 -0.03650 -0.03230 0.08037 3 -0.02591 -0.00821 -0.07666 -0.02569 0.03013 0.07970 4 -0.03244 0.06817 0.00092 0.03282 -0.03267 0.04768 5 0.01838 -0.01360 0.05848 -0.01572 -0.04516 0.06870 6 0.00349 -0.01279 -0.10085 0.00502 -0.00793 0.05634 7 -0.05908 0.06086 0.00231 0.04204 -0.06240 0.06954 8 0.00582 -0.01113 0.07084 -0.03008 -0.03592 0.07670 9 0.02430 -0.02012 -0.12773 0.03905 -0.03598 0.04434 10 0.00548 0.08160 0.01473 0.01372 -0.06558 -0.00179 11 0.05611 -0.02065 0.02186 0.02617 -0.06949 0.04489 12 0.01004 -0.00775 -0.09173 -0.00643 -0.01474 0.04439 13 0.00856 0.08261 0.01545 0.01233 -0.06630 -0.00533 14 0.07882 -0.01711 0.01040 0.02503 -0.01090 0.03594 15 0.04637 0.00623 -0.07467 -0.02765 -0.05637 -0.00628 16 0.00337 0.07824 0.00030 0.01996 0.00135 0.01683 17 0.06989 -0.01061 0.02565 -0.00125 0.04035 0.04492 18 0.03860 0.01863 -0.04151 -0.06949 -0.04323 -0.01253 19 -0.02418 0.06846 -0.00986 0.03389 0.02587 0.05293 20 0.04324 -0.00527 0.05200 -0.03205 0.06092 0.06197 21 0.03525 0.01563 -0.04718 -0.06237 -0.03986 -0.00596 22 0.03202 0.08567 -0.00346 0.01090 0.04413 -0.00405 23 0.07170 -0.01452 0.01903 0.01285 0.00559 0.04131 24 -0.00509 0.02140 -0.01524 -0.10293 0.01220 0.02667 25 0.02926 0.08380 -0.00910 0.01404 0.06857 0.00493 26 0.04982 -0.01562 0.03321 0.00613 -0.02916 0.05152 27 -0.04041 0.01375 -0.01764 -0.10018 0.05431 0.06936 28 0.06071 0.09455 0.00034 -0.00104 0.05090 -0.03375 29 0.09952 -0.01684 -0.00406 0.03400 0.01469 0.02574 30 -0.00146 0.03257 0.00982 -0.13448 0.01073 0.01077 31 0.00904 0.08036 0.00299 0.01687 -0.00653 0.00872 32 0.09468 -0.00814 0.01124 0.00223 0.09119 0.03418 33 0.07446 0.03141 -0.02711 -0.08736 -0.08461 -0.06143 34 -0.01158 0.07154 -0.01251 0.03027 0.04941 0.04489 35 0.01463 -0.01238 0.06282 -0.02164 -0.03789 0.07142 36 -0.03756 -0.00156 -0.05554 -0.05240 0.04653 0.08360 37 0.00752 0.08427 0.02569 0.00883 -0.11601 -0.01631 38 0.06366 -0.02477 0.01084 0.04374 -0.09991 0.03826 39 0.02045 -0.01583 -0.11574 0.02391 -0.02999 0.04329 40 0.02797 0.08781 0.01377 0.00586 -0.04149 -0.02048 41 0.05951 -0.02426 0.01451 0.04004 -0.09976 0.04069 42 -0.02065 -0.00660 -0.07519 -0.02750 0.02398 0.07282 43 -0.01284 0.07692 0.01751 0.01937 -0.09471 0.01113 44 0.07649 -0.01403 0.01626 0.01350 0.01546 0.03924 45 0.07721 0.00438 -0.09295 -0.00437 -0.09547 -0.03408 46 0.03574 0.09228 0.02562 -0.00147 -0.09117 -0.04110 47 0.10581 -0.02230 -0.01600 0.05550 -0.02970 0.01881 48 0.05097 0.00949 -0.06893 -0.03484 -0.06122 -0.01436 49 0.05572 0.09386 0.00415 -0.00065 0.02842 -0.03377 50 0.11237 -0.01503 -0.01080 0.03402 0.04602 0.02054 51 0.03014 0.03713 0.00653 -0.13008 -0.02756 -0.02489 52 -0.00766 0.07368 -0.00714 0.02681 0.02724 0.03520 53 0.08353 -0.00203 0.02755 -0.02380 0.13632 0.04400 54 0.08154 0.03759 -0.01551 -0.10192 -0.09176 -0.07514 55 0.00351 0.08040 0.01141 0.01570 -0.05145 0.00381 56 0.10502 -0.00891 0.00279 0.00977 0.09548 0.02846 57 0.10237 0.02892 -0.04559 -0.06385 -0.12021 -0.08568 7 8 9 10 11 12 P.Frequency 98.92 118.60 134.06 141.54 217.83 257.93 1 0.04086 0.02511 0.00485 -0.19107 0.00863 -0.05052 2 0.04984 0.03334 -0.04863 0.03099 -0.01360 -0.01129 3 0.05185 0.03508 -0.04705 -0.00788 -0.08729 0.03553 4 -0.04007 0.00310 -0.00951 -0.03553 0.00585 0.00300 5 0.05290 0.04587 -0.01970 0.02780 0.04443 -0.01716 6 0.01504 0.03174 0.00633 0.01890 0.00365 0.03568 7 -0.17008 0.01551 -0.06064 0.04458 -0.03897 -0.04335 8 0.05478 0.04007 -0.04117 0.03160 0.00247 -0.01702 9 -0.02962 0.04199 0.04340 0.02795 0.08443 0.02008 10 0.02146 -0.04792 0.02818 -0.00259 0.00907 0.01468 11 0.01611 0.02458 0.05400 -0.00706 0.11607 -0.03252 12 0.03718 0.01876 0.00419 0.03296 -0.01105 0.02475 13 0.02674 -0.04877 0.02774 0.00023 0.00342 0.01718 14 -0.00977 -0.02998 0.04635 -0.00404 -0.01385 -0.06903 15 0.04999 -0.04377 0.01130 0.02654 -0.07432 -0.12320 16 0.03505 -0.03844 0.03432 0.03620 -0.02822 0.04306 17 -0.04497 -0.01613 0.01914 -0.01821 -0.00002 0.02171 18 0.00134 -0.02843 -0.03102 -0.01815 -0.02304 -0.02300 19 0.05290 -0.07936 0.09233 0.06863 -0.06172 -0.00956 20 -0.07986 -0.02607 0.02786 -0.03876 0.03647 0.08675 21 0.00887 -0.03770 -0.01736 -0.00735 -0.03608 -0.04437 22 0.02460 0.02098 -0.01289 0.04476 0.01299 0.01854 23 -0.02893 -0.03430 0.01702 -0.02151 -0.03049 0.04561 24 -0.02615 -0.03988 0.01640 -0.00580 0.02018 -0.00059 25 0.02578 -0.00868 -0.04282 0.05259 0.05125 -0.00412 26 -0.01779 -0.01844 0.07207 -0.01638 -0.07845 0.10848 27 -0.01357 -0.12752 -0.01531 0.01752 0.08939 -0.00837 28 0.00268 0.09767 0.00229 0.03601 -0.00109 -0.02607 29 -0.02560 -0.06962 -0.06840 -0.02972 -0.00935 0.00905 30 -0.05531 0.06528 0.11592 -0.01304 -0.01726 -0.01492 31 0.03386 -0.02771 0.02608 0.03043 -0.02190 0.05682 32 -0.04534 0.02492 -0.01711 0.00379 -0.00110 -0.02919 33 -0.02270 0.03116 -0.09812 -0.06923 0.01733 0.05022 34 0.05265 -0.02568 0.03580 -0.17326 0.04906 -0.01170 35 0.05049 0.04034 -0.02380 0.02804 0.01318 -0.00764 36 0.05874 0.00600 -0.07629 0.01297 -0.11242 0.04778 37 0.04632 -0.03947 0.04295 0.00532 0.05803 -0.00195 38 0.00361 0.02775 0.08436 -0.01830 0.16189 -0.03393 39 0.00296 0.01888 0.04178 0.00963 0.02935 0.03273 40 0.01955 -0.09121 0.02966 0.00024 -0.06452 -0.03125 41 0.01087 0.03187 0.07916 -0.01318 0.16161 -0.01997 42 0.04873 0.04876 -0.05106 0.04394 -0.03993 0.04875 43 0.04197 -0.00883 0.03672 -0.00260 0.09523 0.07747 44 -0.02589 -0.02916 0.03162 -0.01017 -0.02282 -0.02727 45 0.07508 -0.09274 0.04100 0.04551 -0.15472 -0.30803 46 0.01950 -0.09689 0.02598 -0.01428 -0.05437 -0.10153 47 0.02118 -0.07110 0.07937 0.02689 -0.09900 -0.22801 48 0.04445 -0.05249 0.00644 0.01915 -0.08062 -0.13871 49 0.01040 0.09442 0.01042 0.02836 -0.01268 0.00468 50 -0.04146 -0.06219 -0.07988 -0.02393 0.00123 -0.04698 51 -0.06346 0.09234 0.09897 -0.04442 -0.05507 -0.01905 52 0.04427 -0.05853 0.06404 0.06085 -0.05375 -0.01207 53 -0.06613 0.06736 0.06379 -0.00229 -0.06743 -0.09500 54 -0.03585 0.06423 -0.09661 -0.09028 0.01716 0.07413 55 0.03400 -0.04405 0.02069 0.00983 -0.00229 0.11678 56 -0.04008 0.02584 -0.04877 0.01174 0.01732 -0.02634 57 -0.00525 0.01771 -0.20793 -0.06512 0.09920 0.12442 13 14 15 16 17 18 P.Frequency 330.94 337.72 368.90 420.46 491.93 559.83 1 0.00298 0.00542 -0.02456 0.04293 -0.01924 0.00549 2 -0.00363 -0.00847 0.00540 -0.00401 -0.00756 0.00422 3 0.02640 -0.00244 0.04372 -0.05819 0.09001 0.02954 4 -0.00507 -0.00555 0.00661 -0.05694 -0.01604 -0.04707 5 -0.01509 -0.00365 -0.01462 0.02777 -0.07020 -0.00784 6 -0.00149 -0.00656 0.01841 -0.02569 -0.00999 -0.01538 7 0.00732 0.01011 -0.00865 0.02813 0.02386 0.01584 8 -0.00904 -0.00819 -0.00509 0.01360 -0.03562 -0.00678 9 -0.01592 -0.00045 -0.00672 0.03140 -0.08179 -0.00570 10 -0.01531 -0.01771 0.01477 -0.12520 -0.01787 -0.06385 11 -0.00524 0.00571 -0.00343 -0.00484 0.11636 0.03840 12 -0.00728 -0.00938 0.00620 -0.03014 -0.02304 -0.02614 13 -0.00315 -0.00309 0.01902 -0.08930 -0.01583 -0.01976 14 0.08791 0.03212 0.10596 -0.01432 -0.02367 0.03082 15 -0.00510 0.01185 -0.04855 0.04255 0.00809 -0.01472 16 -0.02026 0.01464 -0.02740 0.01854 -0.01722 0.07662 17 0.02943 -0.01047 0.04641 -0.01242 -0.02829 0.05406 18 -0.05911 -0.03622 -0.08806 0.01441 0.00634 0.02375 19 -0.06057 -0.04724 -0.05901 0.04689 -0.01491 0.13032 20 0.00796 -0.06439 0.06318 -0.03504 -0.03780 0.11761 21 -0.06532 -0.04841 -0.09763 0.02185 0.00804 0.02662 22 0.00771 0.02083 -0.02247 0.05081 0.02607 -0.02380 23 0.01638 -0.01424 0.01233 0.02253 -0.00669 -0.00276 24 -0.02831 -0.03478 -0.03825 0.00420 -0.00218 0.05522 25 0.02639 0.02621 0.01812 0.04075 0.02082 -0.02401 26 0.01309 0.04313 -0.05333 0.07470 0.03904 -0.11148 27 0.01765 0.03117 0.02590 0.02335 0.01962 -0.05952 28 0.00971 -0.07147 0.02438 0.02069 0.02963 -0.05810 29 -0.05812 -0.12677 0.02267 0.01203 0.00176 0.00462 30 0.03005 -0.05004 0.00444 -0.01498 -0.01324 0.01565 31 -0.01186 0.03455 0.00142 0.03508 -0.02381 0.13155 32 -0.01489 0.09198 -0.10563 -0.10963 -0.02029 0.01006 33 -0.00585 0.08437 0.05114 0.01652 -0.00525 0.00697 34 0.00796 0.03027 -0.02606 0.05447 -0.03297 -0.09344 35 -0.00969 -0.00189 -0.01043 0.02256 -0.04304 -0.01562 36 0.04004 0.00023 0.06793 -0.09645 0.13656 0.01747 37 -0.07746 -0.02402 -0.08539 -0.07440 0.13141 -0.02586 38 -0.02668 0.00689 -0.04087 -0.00722 0.33518 0.09030 39 -0.00042 -0.00105 0.01095 -0.06647 0.22137 0.02996 40 0.03739 -0.00357 0.08249 -0.14209 -0.13382 -0.07343 41 -0.03194 0.00317 -0.04468 -0.00792 0.28821 0.07317 42 -0.00324 -0.01437 0.02231 -0.00477 -0.27236 -0.09095 43 -0.05837 -0.03263 -0.00637 -0.14972 0.03610 -0.04916 44 0.07224 0.01001 0.09012 -0.00296 -0.04672 0.06626 45 0.10193 0.10221 0.02160 0.07905 0.01289 -0.07860 46 0.02772 0.02421 -0.00009 -0.06458 -0.01643 -0.05053 47 0.20364 0.12405 0.18655 0.04078 -0.02946 -0.00569 48 -0.00697 0.01007 -0.06286 0.04389 0.00880 -0.01815 49 -0.02941 -0.00656 0.05158 0.05124 0.02460 -0.02579 50 -0.02938 -0.26507 0.00967 -0.02739 0.01731 -0.06978 51 -0.13554 -0.09611 0.13591 0.02601 0.01104 -0.02884 52 -0.10319 -0.00928 -0.09828 -0.01206 -0.01642 0.09673 53 -0.52327 0.31425 0.19041 -0.05184 0.01202 -0.02596 54 -0.10549 0.18079 0.20683 0.06561 0.00010 0.02044 55 0.11386 -0.04809 0.08673 0.10622 -0.03365 0.15514 56 0.10976 0.07390 -0.24063 -0.15920 -0.02729 0.02516 57 0.53906 -0.06599 -0.29536 -0.06931 -0.03765 0.07232 19 20 21 22 23 24 P.Frequency 615.10 656.07 758.44 792.10 816.60 826.59 1 0.00333 0.00231 -0.03257 0.03267 -0.03746 0.01938 2 0.09074 -0.00266 0.01182 -0.05336 0.01708 0.06709 3 0.06151 -0.01676 -0.01371 0.01944 -0.00716 -0.02469 4 -0.03799 0.00205 0.13131 -0.12634 0.02755 0.11019 5 0.00873 0.00104 0.00012 0.00325 -0.01000 -0.02253 6 -0.06561 0.01346 0.03165 0.00623 -0.01217 -0.03254 7 -0.01429 -0.00138 -0.03597 0.03238 0.00259 -0.03041 8 -0.07449 0.01502 -0.00345 0.03573 -0.02095 -0.06525 9 0.11419 -0.00353 -0.00362 -0.00928 0.00089 -0.01326 10 0.00829 -0.01090 -0.01402 0.00845 -0.02918 -0.01054 11 -0.01762 -0.01094 -0.00687 0.02336 0.03240 0.01571 12 -0.14259 0.01504 -0.01878 0.01578 -0.01818 0.04334 13 0.03914 -0.01699 -0.03359 0.03886 -0.01578 -0.04981 14 -0.01422 -0.05093 0.00571 0.05868 0.06507 0.03891 15 -0.02201 0.00429 -0.05274 -0.03606 0.00765 0.02445 16 -0.00091 0.03310 -0.00415 -0.00346 0.01217 0.00272 17 -0.02476 -0.07742 -0.01024 -0.01967 0.01117 0.01273 18 0.00004 -0.11597 -0.00608 -0.00522 0.05951 0.02798 19 -0.01424 0.02077 -0.00762 -0.02182 0.07079 0.03869 20 -0.01178 -0.09972 0.16097 0.08449 -0.05995 -0.05834 21 -0.00487 -0.11397 -0.02761 -0.02167 0.08522 0.04535 22 -0.00259 -0.07381 0.06689 0.03191 -0.03082 -0.01673 23 -0.01440 -0.03644 -0.07691 -0.11307 -0.06263 -0.03326 24 0.00449 -0.04736 0.13725 0.09301 -0.03768 -0.01550 25 -0.01042 -0.07651 -0.01941 -0.05880 -0.05813 -0.02484 26 0.01601 0.00426 0.01861 0.04382 0.00996 0.01809 27 0.00920 0.06104 -0.04079 0.01107 0.02880 0.03100 28 0.01546 0.04717 -0.01131 0.04132 0.05611 0.03531 29 0.00786 0.05518 0.01624 0.00009 -0.02914 -0.02333 30 -0.00491 0.01918 -0.03046 -0.05678 -0.03669 -0.03268 31 -0.00338 0.09248 -0.00475 -0.00752 0.02138 0.02014 32 0.00613 0.03749 -0.00807 0.00667 0.00798 0.00309 33 -0.00443 0.01454 -0.00440 -0.00176 0.00922 0.00391 34 -0.12545 0.03773 0.14180 -0.20764 0.59010 -0.59011 35 0.01272 0.01106 0.01152 -0.01364 0.01874 -0.01864 36 0.13735 -0.02463 0.06214 -0.14513 0.25919 -0.13692 37 0.03843 0.07056 -0.05456 -0.09852 -0.15298 -0.10765 38 -0.03503 0.04949 0.03901 -0.08035 -0.04186 -0.00574 39 -0.19211 0.05470 0.07633 -0.07830 -0.05646 0.07141 40 0.03608 -0.09825 -0.11984 0.18544 0.06583 0.01470 41 -0.03588 0.05019 0.02299 -0.06304 -0.05158 -0.01860 42 -0.13511 -0.02681 0.03021 0.01288 0.06323 0.09132 43 -0.01772 -0.06250 -0.16002 0.14150 0.04901 -0.01685 44 -0.02764 -0.08765 -0.04743 0.02251 0.11118 0.08096 45 0.08126 0.16129 0.24836 -0.05659 -0.19526 -0.12743 46 0.16754 -0.00783 0.12700 -0.04889 -0.06543 -0.14476 47 0.05333 0.15387 0.28786 0.02596 -0.15916 -0.08576 48 0.00583 -0.01613 -0.03431 -0.05682 0.01745 0.01217 49 0.00320 -0.00737 0.00501 0.02647 0.01065 0.02031 50 0.03352 0.18219 -0.00735 0.05581 0.07870 0.02762 51 0.01189 0.11627 -0.00227 0.04488 0.03400 0.06873 52 0.01455 -0.01315 -0.02163 0.00453 0.10414 0.03223 53 0.01240 0.04913 0.00788 0.00301 -0.05495 -0.03702 54 -0.01394 0.08853 0.01330 -0.00974 -0.06492 -0.01720 55 -0.03222 0.01817 -0.01259 -0.02939 0.04561 0.05589 56 0.01784 0.11099 0.00081 0.02068 -0.01490 -0.01117 57 0.00201 0.16176 0.01391 0.02132 -0.03522 -0.00130 25 26 27 28 29 30 P.Frequency 870.01 873.50 889.74 959.94 994.34 1054.90 1 0.00450 -0.01165 0.01226 0.00004 0.01762 -0.00090 2 0.00164 -0.08772 0.02773 0.01234 0.05601 -0.00980 3 -0.00334 0.03250 -0.01748 -0.00107 -0.03789 0.00735 4 -0.00542 0.05821 -0.04759 -0.00299 -0.05642 -0.00515 5 -0.00034 0.02449 -0.00287 -0.01068 -0.01829 0.00115 6 0.00349 0.08386 -0.00870 -0.02487 -0.01255 -0.03685 7 -0.00101 -0.02062 0.00754 0.00586 0.00975 0.00772 8 0.00442 0.07378 -0.00088 -0.02729 -0.02135 -0.02717 9 0.00166 -0.00324 0.01327 -0.01355 -0.00008 -0.01832 10 0.00001 -0.04394 0.03898 -0.03883 -0.04495 -0.05154 11 -0.01220 -0.00331 -0.06482 0.06516 -0.05604 0.08513 12 0.00384 -0.10281 0.03437 0.02849 0.08344 0.03855 13 0.00034 0.02859 -0.00794 0.01330 0.08233 0.06797 14 -0.00522 0.00387 -0.03854 0.00423 0.03324 -0.09921 15 -0.00839 -0.04487 0.01151 -0.03282 -0.09518 0.01174 16 0.02116 0.00970 0.02388 0.02891 0.00233 -0.01099 17 0.00952 0.00395 0.09268 -0.10383 -0.02967 0.08425 18 -0.00484 0.07151 -0.01681 -0.02984 0.08216 0.00465 19 -0.03498 -0.01331 -0.01546 -0.08898 -0.07931 0.01333 20 0.01847 -0.05824 0.17313 -0.12872 0.05241 0.26048 21 -0.01826 0.07221 -0.03227 -0.05280 0.05051 -0.01401 22 -0.00091 -0.03818 -0.00718 0.01508 -0.02218 -0.02743 23 -0.01375 0.01416 -0.03348 0.02099 0.02328 0.01610 24 -0.00057 -0.06140 -0.00776 0.00394 -0.03002 -0.01360 25 -0.01426 -0.01091 -0.01963 0.02776 -0.00273 -0.02263 26 0.00664 -0.00088 -0.00456 -0.00509 -0.00406 -0.00353 27 -0.00517 0.03275 0.01020 -0.01404 0.01123 0.01256 28 0.02464 0.02595 0.01129 -0.04312 0.02008 0.03376 29 -0.02564 -0.01725 -0.02888 0.04340 -0.00732 -0.02329 30 0.03062 -0.01327 -0.04303 0.03475 -0.00343 -0.02175 31 -0.01060 0.00391 -0.04678 -0.02276 0.00343 -0.00029 32 0.00648 0.01448 0.05054 0.04875 -0.02893 0.00433 33 0.05422 0.01161 0.03696 0.05627 -0.01076 -0.02112 34 -0.05331 -0.20817 0.05971 0.00158 0.03811 -0.03119 35 0.00065 -0.02729 0.03677 -0.01881 0.05469 -0.05509 36 -0.02779 -0.14944 -0.01179 0.04872 -0.02592 0.07077 37 0.03670 -0.07280 0.26171 -0.23279 -0.09362 -0.16186 38 0.02390 0.01210 0.09204 -0.07218 0.08207 -0.08494 39 0.03471 -0.06186 0.13378 -0.06164 0.32667 -0.14808 40 -0.04274 -0.09921 -0.11601 0.06686 -0.21090 -0.10916 41 0.02311 0.00900 0.09174 -0.06445 0.07178 -0.04547 42 -0.02755 -0.07414 -0.13686 0.18871 -0.01087 0.37522 43 -0.03946 -0.09957 -0.13605 0.15454 -0.05968 0.08775 44 0.00249 0.02859 0.00162 -0.10280 0.04038 -0.17618 45 0.01541 0.03621 0.05643 0.08922 0.05388 0.20431 46 -0.01312 0.26898 -0.02315 -0.04459 0.17480 0.24634 47 0.05523 0.01541 0.07450 0.09577 0.15310 0.03323 48 -0.01942 0.02008 -0.00479 -0.05741 -0.07878 0.04957 49 -0.32133 0.05542 0.07282 0.04458 0.03668 0.01939 50 0.43601 -0.04133 -0.05788 -0.08900 -0.04792 -0.01401 51 -0.68531 0.10151 0.30182 0.13790 -0.03172 -0.06947 52 0.12754 0.17457 0.07285 0.29043 0.15596 -0.16293 53 -0.05128 -0.10816 -0.29544 -0.27930 0.10184 0.02568 54 -0.06368 -0.14072 -0.16375 -0.26541 -0.06061 0.09176 55 0.08713 0.04205 0.28978 0.09069 -0.25628 0.14060 56 -0.13157 -0.03637 -0.15417 -0.10121 0.08918 -0.03243 57 -0.26165 -0.09904 -0.21840 -0.24951 0.07339 0.00005 31 32 33 34 35 36 P.Frequency 1073.67 1138.47 1186.48 1192.09 1255.46 1289.67 1 0.00053 0.00202 -0.00801 0.00448 -0.00063 -0.00373 2 -0.02257 0.01863 -0.04961 -0.01313 -0.02299 -0.03532 3 0.01883 -0.01352 0.02260 0.00977 0.00757 0.01112 4 -0.02462 0.00435 0.03981 -0.03757 0.00207 0.02825 5 0.01275 -0.00780 0.05016 0.00794 0.03983 0.03514 6 -0.03063 0.02201 -0.07266 -0.03465 -0.05036 -0.06263 7 0.00882 -0.00254 -0.00469 0.00908 -0.00062 -0.00634 8 -0.00561 0.00212 -0.00044 -0.00674 0.00784 0.02077 9 -0.00161 0.00274 0.00465 -0.00212 0.01255 0.01596 10 0.11154 -0.02124 -0.04706 0.05513 0.03384 -0.03174 11 0.04713 -0.03736 -0.02810 0.01348 -0.03021 -0.03683 12 0.02009 -0.00586 0.01115 0.02511 0.00977 0.00350 13 -0.11116 0.02614 0.07077 -0.00557 -0.04046 0.03752 14 -0.02320 -0.00336 0.04156 0.02516 0.02179 0.02058 15 -0.05624 0.03533 0.04932 -0.04244 -0.03292 -0.02598 16 -0.06326 -0.18067 -0.02326 -0.04052 -0.00500 -0.00671 17 -0.00040 0.01531 -0.00669 -0.00077 -0.05445 -0.02851 18 0.07562 -0.01209 -0.04383 0.00386 0.01095 0.09350 19 -0.19941 -0.32728 -0.19803 0.06048 0.20443 -0.01449 20 0.12085 -0.01523 0.02776 -0.46554 -0.17052 0.05062 21 0.02739 -0.04208 -0.09164 0.08905 0.06398 0.08919 22 -0.01713 0.01579 -0.00470 0.03122 -0.03832 0.00989 23 0.02618 -0.01167 0.01008 -0.05726 0.09945 -0.05577 24 -0.02592 0.01850 0.04165 -0.00170 0.06514 -0.06388 25 0.00117 0.00541 -0.01826 0.01474 -0.04881 0.02707 26 0.00156 0.00959 0.00163 0.01164 -0.01864 0.01390 27 0.00907 -0.00399 0.00309 -0.00872 0.01396 -0.00095 28 0.01392 -0.00428 0.01951 -0.03439 0.06413 -0.03381 29 -0.01565 0.00869 0.01178 0.02066 -0.00023 0.00904 30 -0.00728 0.00215 -0.00955 0.02244 -0.02773 0.02685 31 0.06949 0.10822 0.00561 0.01565 -0.01277 0.00387 32 -0.02060 0.01742 -0.01283 0.02175 0.02713 0.02827 33 -0.00643 -0.02324 0.01092 -0.01673 -0.00740 -0.03826 34 0.00186 0.03599 -0.03969 -0.01727 0.00254 -0.04062 35 -0.04296 0.04303 -0.12110 -0.03334 -0.05072 -0.11271 36 0.05041 -0.03820 0.13233 0.03341 0.06298 0.12239 37 0.15335 -0.09802 0.37194 0.02519 -0.05401 0.07115 38 -0.06432 0.03298 0.01938 -0.00411 0.03440 0.03086 39 -0.17891 0.15324 -0.17613 0.01330 0.16936 0.03653 40 0.11588 0.06153 -0.36851 -0.27453 0.03035 -0.07238 41 -0.01132 -0.00914 0.05315 0.05356 0.01464 0.00734 42 0.13876 -0.15298 0.18425 0.28505 -0.07182 -0.05068 43 -0.20942 0.21384 -0.02919 -0.30865 0.09282 0.24425 44 -0.05054 -0.08578 0.15482 0.17563 -0.08099 -0.10294 45 0.13877 0.02979 -0.14345 -0.09674 0.07101 0.07391 46 -0.13903 0.09780 -0.17363 0.33967 0.00694 -0.35483 47 0.22673 -0.16329 -0.04572 -0.10977 0.00042 0.25005 48 -0.08638 0.07414 -0.00744 0.06522 -0.01553 -0.15683 49 0.01781 0.02228 0.09309 -0.05679 0.20208 -0.08860 50 -0.02653 -0.04732 -0.15171 0.08763 -0.35248 0.15170 51 -0.01325 -0.05658 -0.09033 0.05413 -0.29686 0.10110 52 0.23205 0.11482 0.18478 -0.14582 -0.19117 -0.25670 53 0.02359 -0.04388 -0.00640 -0.01315 -0.05687 0.02674 54 -0.09097 -0.04457 -0.10255 0.07540 0.07276 0.13268 55 -0.08069 0.21878 -0.16054 0.22503 0.23012 0.28218 56 0.03787 -0.03864 0.03180 -0.05394 -0.08459 -0.04911 57 0.00510 -0.08891 -0.01571 -0.03234 -0.08487 0.00319 37 38 39 40 41 42 P.Frequency 1312.09 1356.72 1367.13 1388.75 1400.20 1438.81 1 -0.00014 0.00274 0.00549 0.00490 -0.00439 0.02337 2 0.05205 0.00666 -0.01404 -0.00807 -0.00473 0.03177 3 -0.01429 -0.00052 -0.01446 -0.01844 0.01202 -0.07199 4 -0.00471 -0.01679 0.01266 0.01949 0.00385 -0.03461 5 -0.05528 -0.01192 0.01320 0.00944 0.00379 -0.07200 6 0.10711 0.02109 -0.03085 -0.02150 -0.01055 0.09112 7 0.00397 0.00309 -0.00321 -0.00424 -0.00104 0.00043 8 -0.04002 -0.00696 0.01906 0.01600 -0.00038 0.04147 9 -0.03135 -0.00629 0.01003 0.00744 0.00233 0.00050 10 -0.06077 0.03640 -0.04570 -0.06657 0.00063 0.02567 11 0.01606 -0.02431 -0.01836 0.02020 0.01492 0.00655 12 0.02775 -0.01752 0.04952 0.07298 -0.01555 -0.04832 13 0.02732 -0.05378 -0.04049 0.01881 0.08851 0.03209 14 0.01723 0.07037 0.00488 -0.00301 -0.05988 -0.00770 15 -0.03944 -0.00025 -0.04725 -0.01689 0.01184 0.01541 16 -0.02357 -0.05696 -0.02383 -0.02081 -0.10817 -0.02178 17 -0.01436 -0.07724 0.09076 -0.06985 0.02782 -0.02876 18 0.03172 -0.00998 -0.02667 0.00012 -0.02295 -0.00068 19 0.05642 0.45695 0.28974 0.07785 0.56834 0.00042 20 -0.18918 0.48541 -0.32707 0.31223 -0.06453 -0.03752 21 0.07315 0.02981 0.10098 -0.03246 0.13869 0.01072 22 -0.00001 -0.00836 0.00946 -0.00371 -0.00272 -0.01047 23 0.01816 -0.00620 -0.00654 -0.02079 -0.02021 0.06279 24 0.01301 -0.02948 0.00972 -0.02644 -0.00398 0.04399 25 -0.01185 0.02583 0.00235 0.01231 0.01099 0.00272 26 -0.00739 0.00890 0.00291 0.01019 0.00941 -0.00460 27 0.00241 -0.00301 -0.00415 -0.00003 -0.00189 -0.00873 28 0.01163 -0.00797 -0.00609 -0.00714 -0.00246 0.01401 29 0.00229 -0.00241 -0.01308 0.01584 0.01008 -0.03591 30 -0.00378 0.00686 -0.00678 0.01491 0.00533 -0.02734 31 0.00150 0.01205 0.00241 0.00257 0.01160 0.00953 32 0.01557 0.01133 -0.02552 0.01679 -0.00053 0.00942 33 -0.01495 0.02288 0.02755 -0.00110 0.02785 -0.00516 34 0.06262 -0.01694 -0.08517 -0.07553 0.03221 -0.15152 35 0.17791 0.03017 -0.20788 -0.19437 0.08324 -0.37268 36 -0.19531 -0.04589 0.25147 0.24366 -0.10196 0.48085 37 0.44888 0.10045 0.21250 0.18145 -0.15215 -0.08181 38 -0.08528 -0.02442 0.01755 0.03140 0.00428 -0.01536 39 -0.44312 -0.06127 -0.05710 -0.06192 0.06429 -0.02029 40 0.01407 -0.30413 0.13090 0.42408 0.05634 -0.13245 41 0.00532 0.05770 -0.02627 -0.07519 -0.01532 0.01382 42 -0.03480 0.15411 -0.11478 -0.21704 -0.01089 0.09000 43 0.04862 0.24977 0.32356 -0.36820 -0.26411 -0.06774 44 -0.01127 -0.06510 -0.21511 0.17401 0.09569 0.05922 45 0.01605 0.01649 0.14008 -0.06302 -0.01427 -0.04845 46 -0.05548 0.15893 0.19357 0.23162 -0.32650 -0.16007 47 0.11970 -0.15368 0.00430 -0.14159 0.17287 0.07092 48 -0.07434 0.08044 0.01441 0.05721 -0.12648 -0.04754 49 0.04640 -0.02702 -0.05794 0.02681 0.04187 -0.05961 50 -0.08494 0.04380 0.11537 -0.05622 -0.07746 0.12160 51 -0.08323 0.02221 0.09495 -0.05376 -0.05581 0.10281 52 -0.11177 0.03709 0.20822 -0.07303 0.12797 -0.04677 53 -0.00531 -0.04452 0.02796 -0.03539 -0.03302 -0.01954 54 0.05031 -0.01554 -0.08568 0.02767 -0.06118 0.02035 55 0.14721 -0.01393 -0.17887 0.07539 -0.08134 0.03222 56 -0.03678 0.00210 0.04795 -0.02483 0.01312 -0.00461 57 -0.02354 -0.02089 0.05905 -0.04517 -0.01142 -0.01861 43 44 45 46 47 48 P.Frequency 1492.25 1509.28 1516.53 1667.37 1843.62 1887.93 1 0.00719 -0.00797 0.00502 -0.00015 -0.00296 -0.00400 2 0.01171 -0.01590 0.00618 0.00039 0.00379 0.01259 3 -0.01968 0.02150 -0.01641 -0.00004 0.00927 0.01117 4 -0.01612 0.01967 0.00267 -0.00001 0.01227 0.02546 5 -0.01308 0.02465 -0.00381 -0.00197 -0.06566 -0.19146 6 0.03331 -0.04321 0.01697 0.00022 -0.04168 -0.09127 7 0.00217 -0.00121 -0.00037 -0.00004 -0.00673 -0.01626 8 0.00278 -0.00566 0.00345 0.00089 0.04367 0.11958 9 -0.00346 0.00339 -0.00173 0.00019 0.02284 0.05800 10 0.00439 -0.00395 0.04453 -0.00032 -0.00156 -0.00287 11 -0.00436 0.00135 0.00173 0.00216 0.00446 0.01108 12 -0.03442 0.05499 0.04866 -0.00146 0.00807 0.01180 13 -0.04166 -0.00915 -0.00486 0.00270 0.00400 -0.00639 14 -0.04086 -0.03363 -0.00073 -0.00001 -0.00028 0.00193 15 0.03664 0.02706 0.00439 0.00319 0.00271 -0.00178 16 0.00460 -0.02527 0.01584 -0.00104 -0.01726 0.00696 17 0.02167 -0.03981 0.03151 -0.02123 -0.01213 0.00538 18 0.00820 -0.00688 0.00288 -0.01585 -0.00024 0.00065 19 0.00404 0.02046 -0.01835 0.02785 0.03945 -0.02885 20 0.02649 0.01227 0.00626 0.02912 0.04958 -0.01835 21 -0.00237 0.00717 -0.01150 -0.01980 0.00157 -0.00445 22 0.01640 -0.02472 0.01127 -0.00764 0.19860 -0.07200 23 -0.06427 0.06694 -0.06384 0.01093 0.06969 -0.02601 24 -0.04478 0.05204 -0.03987 0.00854 -0.05991 0.02115 25 -0.01289 0.01868 -0.00777 0.00337 -0.11982 0.04156 26 0.00665 -0.00404 0.00673 -0.00074 -0.04638 0.01494 27 0.00905 -0.01105 0.00665 -0.00191 0.03405 -0.01181 28 -0.00633 0.00877 -0.00723 0.00245 -0.01696 0.00889 29 0.04749 -0.04592 0.04196 -0.00433 -0.00631 0.00566 30 0.02964 -0.03104 0.02747 -0.00301 0.00466 -0.00097 31 -0.00990 0.01251 -0.01075 -0.06976 -0.00146 0.00103 32 -0.00526 0.00799 -0.00726 -0.02005 -0.00042 -0.00018 33 0.00214 -0.00172 0.00203 -0.00844 0.00124 -0.00036 34 -0.05190 0.05746 -0.05224 0.00235 -0.00170 0.03695 35 -0.08276 0.07607 -0.11357 0.00401 0.00987 0.09373 36 0.10440 -0.09059 0.14104 -0.00290 -0.05884 -0.11883 37 0.07915 -0.13693 -0.29479 -0.00448 -0.00337 0.03669 38 0.11597 -0.18091 -0.35435 0.00433 -0.01934 -0.02041 39 0.11874 -0.15344 -0.30198 0.00424 -0.02441 -0.05021 40 0.05666 -0.06278 -0.25748 0.00673 -0.01835 -0.02122 41 -0.11273 0.16721 0.34911 -0.00524 0.01527 -0.00563 42 0.15789 -0.25637 -0.40308 0.00683 -0.00184 0.04863 43 0.21082 0.08486 -0.00108 -0.02979 -0.01033 0.02042 44 0.04618 0.10700 -0.02706 0.01113 0.01415 -0.01092 45 -0.45830 -0.43100 0.06870 -0.00381 -0.02330 0.00023 46 0.19894 0.21755 -0.02980 -0.00693 0.00853 0.01926 47 0.46372 0.38057 -0.05361 -0.01695 0.00965 -0.00279 48 0.03412 0.03428 0.00765 0.00541 0.00247 0.00742 49 0.14074 -0.12324 0.11347 -0.01246 -0.01469 0.03109 50 -0.28240 0.24891 -0.23451 0.02145 0.04995 -0.08160 51 -0.20849 0.19459 -0.17730 0.00531 0.03930 -0.05925 52 0.03668 -0.02260 0.03437 0.42702 0.01108 -0.00631 53 0.01863 -0.01710 0.02335 0.49118 0.00549 -0.00455 54 -0.02012 0.01134 -0.01639 -0.13436 -0.00140 0.00043 55 0.00467 0.01825 -0.00750 0.54453 0.00010 -0.00018 56 -0.00769 -0.00201 -0.00201 -0.07960 0.00095 -0.00126 57 0.01030 -0.01943 0.01779 0.39597 0.00920 -0.00596 49 50 51 52 53 54 P.Frequency 3088.78 3097.95 3133.43 3151.41 3199.20 3564.75 1 0.00002 -0.00036 0.00014 -0.00003 0.00011 -0.00148 2 -0.00004 0.00004 -0.00035 -0.00031 0.00042 0.00551 3 0.00018 0.00009 -0.00007 -0.00001 0.00011 0.00335 4 0.00022 0.00028 -0.00042 0.00038 0.00003 0.00003 5 0.00009 -0.00014 0.00037 0.00062 -0.00219 0.00011 6 -0.00065 -0.00033 0.00014 -0.00043 0.00001 -0.00010 7 -0.00008 0.00008 0.00002 0.00012 -0.00025 -0.00000 8 0.00016 -0.00005 0.00015 -0.00032 0.00092 -0.00018 9 0.00013 0.00001 0.00008 -0.00032 0.00021 0.00003 10 -0.00179 0.00192 0.00740 0.04003 -0.00070 0.00026 11 0.00228 0.00278 0.00767 0.00871 -0.08906 -0.00035 12 -0.00215 0.00238 0.00811 0.05028 0.01180 0.00004 13 -0.03077 -0.01517 -0.01002 0.00137 -0.00194 0.00014 14 -0.02761 -0.02591 -0.05677 0.01083 -0.00592 -0.00002 15 0.04637 0.00444 -0.06290 0.01364 -0.00286 0.00036 16 0.00615 -0.01562 0.00361 0.00047 -0.00036 0.00115 17 -0.00437 0.00897 -0.00299 0.00036 0.00015 -0.00119 18 -0.02959 0.06978 -0.01819 -0.00151 -0.00028 -0.00210 19 -0.08101 0.18508 -0.04355 -0.00552 -0.00021 0.00194 20 0.04923 -0.11003 0.02610 0.00312 -0.00004 -0.00010 21 0.35494 -0.82851 0.20843 0.01772 0.00119 0.00860 22 0.00029 -0.00071 0.00030 0.00027 -0.00019 -0.00258 23 0.00039 0.00036 0.00064 0.00002 0.00023 0.00039 24 -0.00020 0.00123 -0.00062 -0.00016 0.00006 0.00151 25 -0.00023 0.00050 -0.00039 -0.00058 0.00020 0.00125 26 -0.00011 0.00005 -0.00000 0.00025 -0.00037 0.00024 27 0.00016 -0.00039 0.00016 -0.00007 0.00017 -0.00051 28 0.00057 -0.00084 0.00045 0.00048 0.00034 -0.01262 29 0.00053 -0.00127 0.00055 0.00037 0.00018 -0.00755 30 -0.00002 -0.00025 0.00027 0.00000 -0.00003 0.00123 31 0.00018 -0.00010 -0.00017 -0.00017 0.00002 -0.04061 32 -0.00036 0.00051 -0.00010 -0.00027 0.00007 -0.02386 33 0.00061 -0.00124 0.00062 -0.00001 0.00006 -0.02549 34 -0.00050 0.00285 -0.00134 -0.00015 0.00089 0.02137 35 -0.00045 0.00071 0.00219 0.00106 0.00007 -0.08373 36 -0.00082 -0.00050 0.00163 0.00139 -0.00445 -0.05285 37 0.01064 -0.00396 -0.01996 -0.19244 -0.23549 -0.00056 38 -0.03664 0.00968 0.05316 0.49678 0.57699 0.00088 39 0.02397 -0.00515 -0.03058 -0.31106 -0.37681 -0.00033 40 0.00525 -0.02015 -0.06727 -0.28610 0.24222 0.00044 41 0.01172 -0.04583 -0.14999 -0.60610 0.49608 0.00188 42 0.00366 -0.02114 -0.06857 -0.27336 0.23378 0.00099 43 0.17145 0.14147 0.26532 -0.05179 0.03033 -0.00055 44 0.41746 0.33368 0.62651 -0.11631 0.06316 -0.00008 45 0.16837 0.12792 0.22770 -0.04396 0.02380 -0.00176 46 0.19199 0.04345 -0.14484 0.03556 -0.00349 -0.00050 47 -0.08955 -0.02302 0.05131 -0.01235 0.00151 0.00078 48 -0.72157 -0.18055 0.52798 -0.11785 0.01244 -0.00007 49 -0.00192 0.00768 -0.00321 -0.00315 -0.00279 0.21668 50 -0.01247 0.01829 -0.00915 -0.01008 -0.00389 0.11082 51 -0.00620 0.00684 -0.00456 -0.00386 -0.00090 -0.03319 52 0.00120 0.00125 0.00005 0.00030 -0.00073 0.36140 53 0.00367 -0.00472 0.00218 0.00027 0.00044 -0.20878 54 -0.00385 0.00562 -0.00086 0.00127 -0.00108 0.56955 55 0.00418 0.00239 0.00318 -0.00037 0.00016 0.17991 56 0.00123 -0.00043 0.00177 0.00287 -0.00093 0.55406 57 0.00184 -0.00134 -0.00202 0.00012 0.00013 -0.19846 55 56 57 P.Frequency 3582.64 3604.28 3639.13 1 -0.00603 0.01294 0.00009 2 0.02149 -0.04494 -0.00009 3 0.01342 -0.02919 -0.00014 4 0.00015 -0.00023 -0.00002 5 0.00112 -0.00542 -0.00022 6 -0.00011 0.00032 -0.00001 7 -0.00004 -0.00002 0.00000 8 -0.00088 0.00296 0.00007 9 0.00002 0.00045 0.00002 10 0.00078 0.00064 0.00014 11 -0.00037 0.00025 0.00002 12 0.00038 -0.00006 0.00006 13 -0.00067 -0.00077 -0.00039 14 -0.00058 -0.00019 -0.00038 15 0.00017 0.00002 -0.00001 16 0.00156 0.00087 0.00054 17 0.00020 0.00001 0.00056 18 -0.00127 -0.00053 -0.00049 19 -0.00743 -0.00517 -0.00197 20 0.00084 0.00108 0.00062 21 0.01219 0.00532 0.00676 22 -0.00791 0.00186 -0.00087 23 0.00014 0.00239 -0.00020 24 0.00383 0.00010 -0.00005 25 0.00343 -0.00182 0.00021 26 0.00046 -0.00121 0.00001 27 -0.00143 0.00024 -0.00001 28 -0.04349 -0.02310 -0.00147 29 -0.02571 -0.01251 -0.00090 30 0.00444 0.00312 0.00014 31 0.01103 0.00028 -0.00694 32 0.00621 -0.00051 0.05870 33 0.00927 0.00146 -0.05082 34 0.08754 -0.19108 -0.00060 35 -0.33368 0.71808 0.00268 36 -0.21072 0.45331 0.00147 37 -0.00302 -0.00006 -0.00036 38 0.00532 0.00177 0.00088 39 -0.00197 -0.00542 -0.00068 40 -0.00249 -0.00069 -0.00030 41 -0.00432 0.00398 -0.00101 42 -0.00121 -0.00179 -0.00059 43 0.00138 0.00047 0.00163 44 0.00138 -0.00169 0.00132 45 0.00149 0.00128 0.00203 46 -0.00085 0.00188 0.00108 47 0.00053 -0.00075 -0.00077 48 0.00163 -0.00117 -0.00005 49 0.73509 0.36504 0.02449 50 0.38577 0.19520 0.01308 51 -0.10578 -0.05102 -0.00454 52 -0.11218 -0.01096 0.32049 53 0.06456 0.00653 -0.15607 54 -0.17512 -0.01674 0.50480 55 -0.04663 -0.00098 -0.22248 56 -0.13931 0.00186 -0.65911 57 0.05407 0.00053 0.20264 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || 0.088 0.156 0.135 2 0.000 || 0.081 -0.020 0.023 3 0.000 || -0.023 0.083 -0.047 4 0.000 || 0.006 -0.055 0.089 5 0.000 || -0.058 0.126 -0.153 6 0.000 || 0.077 -0.010 0.167 7 98.915 || 0.284 0.097 0.081 8 118.605 || -0.370 0.294 0.122 9 134.062 || -0.462 0.027 0.266 10 141.539 || 0.142 -0.160 0.027 11 217.826 || 0.009 0.242 -0.355 12 257.927 || 0.235 -0.306 0.013 13 330.945 || -0.179 -0.425 0.154 14 337.724 || -0.286 -0.149 -0.391 15 368.900 || 0.095 -0.590 0.048 16 420.462 || -0.046 -0.048 0.239 17 491.931 || -0.183 -0.105 0.177 18 559.833 || -0.388 0.338 0.193 19 615.103 || -0.294 0.009 -0.288 20 656.072 || -0.239 -0.160 0.226 21 758.438 || 0.639 -0.098 0.460 22 792.098 || -0.633 -0.119 0.182 23 816.602 || 1.344 -0.540 -0.092 24 826.587 || -1.008 -0.257 0.088 25 870.005 || 0.159 -0.360 1.390 26 873.503 || -0.120 0.190 -0.025 27 889.740 || 0.803 -0.550 0.026 28 959.945 || 0.988 -0.822 -0.612 29 994.344 || -0.356 0.030 0.283 30 1054.905 || -0.222 0.297 0.127 31 1073.668 || -0.409 0.547 -0.033 32 1138.475 || -0.356 -0.439 -0.112 33 1186.484 || 0.013 0.449 -0.686 34 1192.091 || 0.240 -0.209 -0.154 35 1255.463 || -0.148 0.483 -0.462 36 1289.667 || 0.469 0.023 -0.528 37 1312.088 || 0.037 -0.326 0.165 38 1356.720 || -0.534 -0.076 0.145 39 1367.133 || -0.153 0.009 0.415 40 1388.745 || 0.009 -0.697 -0.116 41 1400.200 || -0.095 -0.448 -0.543 42 1438.810 || -1.195 -1.004 1.995 43 1492.250 || 0.711 -1.423 -0.573 44 1509.280 || -0.612 1.694 0.259 45 1516.534 || 0.041 -1.246 -0.739 46 1667.375 || 0.751 0.529 0.390 47 1843.624 || 2.767 -0.435 -1.400 48 1887.928 || -0.068 -2.791 -0.890 49 3088.781 || -0.243 -0.143 0.207 50 3097.947 || -0.380 -0.134 0.253 51 3133.426 || -0.005 -0.242 -0.322 52 3151.412 || 0.198 -0.017 0.196 53 3199.204 || -0.040 -0.298 0.010 54 3564.751 || 1.249 0.245 -0.023 55 3582.643 || 2.409 0.004 -0.745 56 3604.278 || -0.624 3.274 1.259 57 3639.125 || 0.162 -0.411 0.484 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.002178 0.050 2.123 0.395 2 0.000 || 0.000322 0.007 0.314 0.058 3 0.000 || 0.000415 0.010 0.405 0.075 4 0.000 || 0.000478 0.011 0.466 0.087 5 0.000 || 0.001843 0.043 1.796 0.334 6 0.000 || 0.001467 0.034 1.430 0.266 7 98.915 || 0.004191 0.097 4.086 0.760 8 118.605 || 0.010315 0.238 10.055 1.869 9 134.062 || 0.012364 0.285 12.053 2.241 10 141.539 || 0.002013 0.046 1.962 0.365 11 217.826 || 0.008020 0.185 7.818 1.453 12 257.927 || 0.006475 0.149 6.312 1.173 13 330.945 || 0.010267 0.237 10.009 1.861 14 337.724 || 0.011123 0.257 10.844 2.016 15 368.900 || 0.015586 0.360 15.194 2.825 16 420.462 || 0.002665 0.061 2.598 0.483 17 491.931 || 0.003275 0.076 3.193 0.594 18 559.833 || 0.013093 0.302 12.764 2.373 19 615.103 || 0.007332 0.169 7.148 1.329 20 656.072 || 0.005791 0.134 5.645 1.049 21 758.438 || 0.027282 0.629 26.596 4.944 22 792.098 || 0.019385 0.447 18.897 3.513 23 816.602 || 0.091270 2.106 88.974 16.540 24 826.587 || 0.047286 1.091 46.097 8.569 25 870.005 || 0.090477 2.087 88.202 16.397 26 873.503 || 0.002219 0.051 2.163 0.402 27 889.740 || 0.041084 0.948 40.051 7.445 28 959.945 || 0.087864 2.027 85.655 15.923 29 994.344 || 0.008995 0.208 8.768 1.630 30 1054.905 || 0.006665 0.154 6.497 1.208 31 1073.668 || 0.020275 0.468 19.765 3.674 32 1138.475 || 0.014386 0.332 14.025 2.607 33 1186.484 || 0.029115 0.672 28.382 5.276 34 1192.091 || 0.005415 0.125 5.279 0.981 35 1255.463 || 0.020318 0.469 19.807 3.682 36 1289.667 || 0.021647 0.499 21.102 3.923 37 1312.088 || 0.005845 0.135 5.698 1.059 38 1356.720 || 0.013509 0.312 13.169 2.448 39 1367.133 || 0.008490 0.196 8.276 1.539 40 1388.745 || 0.021663 0.500 21.118 3.926 41 1400.200 || 0.021872 0.505 21.322 3.964 42 1438.810 || 0.278059 6.415 271.065 50.391 43 1492.250 || 0.123948 2.860 120.830 22.462 44 1509.280 || 0.143534 3.311 139.925 26.012 45 1516.534 || 0.091011 2.100 88.722 16.493 46 1667.375 || 0.043169 0.996 42.083 7.823 47 1843.624 || 0.424940 9.804 414.253 77.010 48 1887.928 || 0.372083 8.584 362.725 67.431 49 3088.781 || 0.005299 0.122 5.166 0.960 50 3097.947 || 0.009815 0.226 9.568 1.779 51 3133.426 || 0.007032 0.162 6.855 1.274 52 3151.412 || 0.003377 0.078 3.292 0.612 53 3199.204 || 0.003931 0.091 3.832 0.712 54 3564.751 || 0.070284 1.622 68.516 12.737 55 3582.643 || 0.275721 6.361 268.787 49.968 56 3604.278 || 0.550149 12.692 536.312 99.701 57 3639.125 || 0.018627 0.430 18.159 3.376 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 3427.5s wall: 3466.6s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-311++G(2d,2p) 11 29 5s4p2d C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: unknown solvname_long: unknown dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 8.000 1.576 2 6.000 2.096 3 8.000 1.576 4 6.000 2.096 5 6.000 2.096 6 6.000 2.096 7 1.000 1.172 8 6.000 2.096 9 8.000 1.576 10 8.000 1.576 11 7.000 2.126 12 1.000 1.172 13 1.000 1.172 14 1.000 1.172 15 1.000 1.172 16 1.000 1.172 17 1.000 1.172 18 1.000 1.172 19 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -3.24567447 0.25666167 2.75836464 1.576 2 -2.87223552 2.36162327 1.41061457 2.096 3 -3.11260531 4.41160473 2.34051994 1.576 4 -2.03866750 1.99707822 -1.31470717 2.096 5 0.85022765 1.90138956 -1.49966676 2.096 6 2.13523504 -0.19232019 0.04981946 2.096 7 1.65687101 0.05200105 2.04159972 1.172 8 1.08046016 -2.76397918 -0.74894040 2.096 9 -0.99520726 -3.48581579 -0.13947513 1.576 10 2.57617270 -4.11471731 -2.22064239 1.576 11 4.86096422 -0.14645217 -0.41268501 2.126 12 -2.79705429 -1.23966229 1.77799312 1.172 13 -2.70498868 3.62928652 -2.36781185 1.172 14 -2.87895088 0.30078202 -2.11802485 1.172 15 1.60838312 3.70166738 -0.83700584 1.172 16 1.40082102 1.68348120 -3.47690875 1.172 17 4.15131486 -3.15649139 -2.36130348 1.172 18 5.85146733 -0.64022011 1.14676172 1.172 19 5.44667196 1.59445839 -0.94172329 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 55, 0 ) 0 2 ( 48, 0 ) 0 3 ( 65, 0 ) 0 4 ( 47, 0 ) 0 5 ( 40, 0 ) 0 6 ( 21, 0 ) 0 7 ( 28, 0 ) 0 8 ( 46, 0 ) 0 9 ( 50, 0 ) 0 10 ( 52, 0 ) 0 11 ( 82, 0 ) 0 12 ( 26, 0 ) 0 13 ( 30, 0 ) 0 14 ( 28, 0 ) 0 15 ( 31, 0 ) 0 16 ( 29, 0 ) 0 17 ( 29, 0 ) 0 18 ( 21, 0 ) 0 19 ( 20, 0 ) 0 number of -cosmo- surface points = 748 molecular surface = 163.762 angstrom**2 molecular volume = 100.519 angstrom**3 G(cav/disp) = 1.679 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 78 Alpha electrons : 39 Beta electrons : 39 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 164 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 15.0 434 Grid pruning is: on Number of quadrature shells: 895 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.20398E-06 Largest S eigenvalue : 6.20398E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 6.20D-06 Loading old vectors from job with title : swnc: ovc theory=dft xc=m06-2x formula=C5H9N1O4 charge=0 mult=1 machinejob:constance Time after variat. SCF: 4671.4 Time prior to 1st pass: 4671.4 Resetting Diis Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62247072 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -551.6176327390 -1.12D+03 2.22D-07 5.43D-09 4677.2 d= 0,ls=0.0,diis 2 -551.6176327384 5.22D-10 3.54D-07 1.17D-08 4683.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62243976 Stack Space remaining (MW): 62.26 62256676 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -551.6440239806 -2.64D-02 3.25D-03 1.76D-02 4690.5 d= 0,ls=0.0,diis 2 -551.6486743090 -4.65D-03 3.94D-04 7.90D-03 4697.9 d= 0,ls=0.0,diis 3 -551.6492740379 -6.00D-04 2.63D-04 2.55D-03 4705.2 d= 0,ls=0.0,diis 4 -551.6495358922 -2.62D-04 7.34D-05 1.20D-04 4712.6 d= 0,ls=0.0,diis 5 -551.6495488397 -1.29D-05 1.29D-05 3.26D-05 4720.0 d= 0,ls=0.0,diis 6 -551.6495518627 -3.02D-06 4.89D-06 3.07D-06 4727.3 d= 0,ls=0.0,diis 7 -551.6495521748 -3.12D-07 2.07D-06 2.07D-07 4734.7 Total DFT energy = -551.649552174835 One electron energy = -1889.203593340354 Coulomb energy = 836.316780459258 Exchange-Corr. energy = -71.675855474413 Nuclear repulsion energy = 573.165645453244 Numeric. integr. density = 78.000037300691 Total iterative time = 63.3s COSMO solvation results ----------------------- gas phase energy = -551.6176327384 sol phase energy = -551.6495521748 (electrostatic) solvation energy = 0.0319194364 ( 20.03 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 10 Occ=2.000000D+00 E=-1.056252D+01 MO Center= -1.1D+00, 1.1D+00, -7.0D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566056 4 C s 89 0.453123 4 C s Vector 11 Occ=2.000000D+00 E=-1.261080D+00 MO Center= 6.8D-01, -1.8D+00, -6.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.378439 10 O s 219 0.267820 9 O s 252 0.235336 10 O s 190 0.228517 8 C s 223 0.156198 9 O s Vector 12 Occ=2.000000D+00 E=-1.246975D+00 MO Center= -1.6D+00, 9.2D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.368640 1 O s 64 0.283747 3 O s 35 0.233563 2 C s 10 0.221697 1 O s 68 0.174128 3 O s Vector 13 Occ=2.000000D+00 E=-1.174685D+00 MO Center= 2.2D-01, -1.6D+00, -3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.378166 9 O s 248 -0.318268 10 O s 223 0.285136 9 O s 252 -0.209006 10 O s Vector 14 Occ=2.000000D+00 E=-1.160883D+00 MO Center= -1.5D+00, 1.0D+00, 1.0D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.365448 3 O s 6 0.343603 1 O s 68 -0.258087 3 O s 10 0.220965 1 O s Vector 15 Occ=2.000000D+00 E=-1.024187D+00 MO Center= 2.1D+00, -1.1D-02, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.408196 11 N s 151 0.236713 6 C s 281 0.227696 11 N s Vector 16 Occ=2.000000D+00 E=-9.096201D-01 MO Center= 2.1D-02, 8.0D-01, -4.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.289655 4 C s 122 0.286242 5 C s 277 -0.175825 11 N s Vector 17 Occ=2.000000D+00 E=-8.202853D-01 MO Center= 4.4D-01, 1.4D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.278803 6 C s 93 -0.242803 4 C s 277 -0.181529 11 N s 190 0.171696 8 C s Vector 18 Occ=2.000000D+00 E=-7.488071D-01 MO Center= 8.6D-02, 1.6D-01, -2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.283467 5 C s 190 -0.229382 8 C s 35 -0.203900 2 C s Vector 19 Occ=2.000000D+00 E=-7.167856D-01 MO Center= 3.8D-02, -5.6D-01, -8.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 -0.184892 10 O px 8 0.176567 1 O py Vector 20 Occ=2.000000D+00 E=-7.063344D-01 MO Center= -3.0D-01, -5.2D-01, 1.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.222491 1 O py 35 0.195463 2 C s 249 0.189267 10 O px 190 -0.168750 8 C s Vector 21 Occ=2.000000D+00 E=-6.330647D-01 MO Center= 2.1D-01, 9.9D-03, -1.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 -0.148445 8 C s 151 0.138963 6 C s Vector 22 Occ=2.000000D+00 E=-6.055257D-01 MO Center= 7.0D-01, -2.1D-01, 5.6D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 -0.143574 6 C pz 35 0.137039 2 C s 280 -0.130643 11 N pz Vector 23 Occ=2.000000D+00 E=-5.930657D-01 MO Center= 4.5D-02, -3.1D-01, -5.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -0.169908 9 O s 190 0.168428 8 C s Vector 24 Occ=2.000000D+00 E=-5.898902D-01 MO Center= -6.1D-02, 2.5D-01, -1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.151843 3 O s Vector 25 Occ=2.000000D+00 E=-5.744327D-01 MO Center= -3.6D-01, 6.7D-02, 2.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.158205 9 O px Vector 26 Occ=2.000000D+00 E=-5.584521D-01 MO Center= -3.4D-01, 1.4D-01, 2.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.188677 3 O py Vector 27 Occ=2.000000D+00 E=-5.455368D-01 MO Center= 7.3D-02, 5.0D-01, 4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.146075 1 O pz 36 0.140739 2 C px 101 -0.134792 4 C s Vector 28 Occ=2.000000D+00 E=-5.347936D-01 MO Center= 4.0D-01, -2.1D-01, 3.2D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.152866 9 O pz Vector 29 Occ=2.000000D+00 E=-5.212461D-01 MO Center= 1.3D-01, 9.6D-02, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.177133 10 O py 254 0.150114 10 O py Vector 30 Occ=2.000000D+00 E=-4.890110D-01 MO Center= -1.3D-01, -1.9D-01, -4.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.149524 4 C py 43 0.140831 2 C s Vector 31 Occ=2.000000D+00 E=-4.794968D-01 MO Center= -2.4D-01, -1.0D-02, 5.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.205065 6 C s 130 0.184568 5 C s 250 0.178718 10 O py 254 0.151871 10 O py Vector 32 Occ=2.000000D+00 E=-4.543280D-01 MO Center= 1.4D-01, 5.0D-01, -3.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.196131 8 C s 159 -0.164766 6 C s Vector 33 Occ=2.000000D+00 E=-4.397229D-01 MO Center= -2.7D-01, 4.2D-01, -3.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.194632 5 C px 94 0.187728 4 C px 101 -0.170720 4 C s 127 -0.158294 5 C px Vector 34 Occ=2.000000D+00 E=-4.248048D-01 MO Center= -2.2D-03, 1.4D-01, -3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.138802 4 C py 251 0.135352 10 O pz 312 0.135006 13 H s 255 0.128145 10 O pz 154 -0.125371 6 C pz Vector 35 Occ=2.000000D+00 E=-4.175346D-01 MO Center= 1.2D-01, -1.0D+00, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.272971 4 C s 222 -0.224271 9 O pz 226 -0.207208 9 O pz 159 -0.204523 6 C s 251 0.190268 10 O pz 255 0.182979 10 O pz 218 -0.150432 9 O pz Vector 36 Occ=2.000000D+00 E=-4.107569D-01 MO Center= -1.3D+00, 1.0D+00, 9.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.267387 3 O px 69 0.242364 3 O px 7 -0.240312 1 O px 11 -0.235101 1 O px 61 0.179294 3 O px 3 -0.161512 1 O px Vector 37 Occ=2.000000D+00 E=-3.876142D-01 MO Center= 5.9D-01, -7.7D-01, -2.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.233819 9 O py 225 0.234801 9 O py 217 0.160157 9 O py Vector 38 Occ=2.000000D+00 E=-3.692586D-01 MO Center= -1.4D+00, 1.6D+00, 7.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.320269 3 O pz 71 0.307179 3 O pz 101 -0.281324 4 C s 63 0.218293 3 O pz 159 0.196856 6 C s 96 0.152035 4 C pz Vector 39 Occ=2.000000D+00 E=-3.446260D-01 MO Center= 1.8D+00, -4.4D-01, -2.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -0.241164 11 N s 280 0.229140 11 N pz 284 0.225281 11 N pz 283 0.211628 11 N py 279 0.207403 11 N py 155 -0.198457 6 C s 194 0.158778 8 C s 276 0.156269 11 N pz Vector 40 Occ=0.000000D+00 E=-3.083698D-03 MO Center= 1.3D+00, 2.5D-01, -1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.226032 2 C s 198 3.885707 8 C s 160 1.711867 6 C px 200 1.384034 8 C py 285 -1.318393 11 N s 178 -1.263545 7 H s 104 -1.051203 4 C pz 344 -1.052967 16 H s 314 -1.031656 13 H s 334 -0.941639 15 H s Vector 41 Occ=0.000000D+00 E= 9.193586D-03 MO Center= -2.0D-01, 6.0D-01, -5.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.581451 6 C s 101 -3.791655 4 C s 198 -3.620581 8 C s 130 3.173293 5 C s 314 1.937984 13 H s 324 1.463353 14 H s 178 -1.368166 7 H s 43 -1.271788 2 C s 161 -1.188342 6 C py 364 -1.158437 18 H s Vector 42 Occ=0.000000D+00 E= 1.173689D-02 MO Center= 5.9D-01, -2.4D-02, 4.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.227640 2 C s 178 -2.678436 7 H s 162 1.973541 6 C pz 130 -1.545373 5 C s 344 1.508096 16 H s 131 1.494791 5 C px 160 -1.317163 6 C px 304 -1.242666 12 H s 354 1.176019 17 H s 46 -1.081781 2 C pz Vector 43 Occ=0.000000D+00 E= 1.565999D-02 MO Center= 2.5D-01, 2.0D-01, -3.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 4.825086 8 C s 130 -3.889146 5 C s 159 -3.092840 6 C s 314 2.077776 13 H s 324 -1.934158 14 H s 200 1.893188 8 C py 103 -1.695929 4 C py 334 1.662306 15 H s 161 1.386103 6 C py 304 -1.319876 12 H s Vector 44 Occ=0.000000D+00 E= 2.604870D-02 MO Center= 5.5D-01, -8.7D-01, -5.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.624963 8 C s 43 -2.623214 2 C s 314 1.643999 13 H s 200 1.315258 8 C py 161 1.276940 6 C py 354 -1.234537 17 H s 103 -1.220142 4 C py 104 1.224800 4 C pz 199 1.162770 8 C px 159 -1.081274 6 C s Vector 45 Occ=0.000000D+00 E= 3.516126D-02 MO Center= -7.6D-01, 8.6D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.126726 4 C s 198 4.878529 8 C s 159 -4.227922 6 C s 130 -2.049629 5 C s 43 -2.005585 2 C s 334 -1.748428 15 H s 354 -1.415297 17 H s 178 1.209521 7 H s 161 1.201366 6 C py 200 1.170004 8 C py Vector 46 Occ=0.000000D+00 E= 4.004281D-02 MO Center= 3.4D-01, 6.4D-01, -4.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.163024 6 C s 314 -4.840160 13 H s 101 -4.590027 4 C s 103 3.527360 4 C py 130 2.711923 5 C s 131 -2.620209 5 C px 102 -2.466762 4 C px 324 2.284750 14 H s 374 2.233978 19 H s 304 1.928206 12 H s Vector 47 Occ=0.000000D+00 E= 4.199448D-02 MO Center= 3.5D-01, 1.1D-01, -1.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.513809 2 C s 130 -6.253022 5 C s 178 5.318390 7 H s 159 -4.981848 6 C s 344 3.192789 16 H s 162 -3.126575 6 C pz 198 3.094270 8 C s 160 2.912685 6 C px 104 -2.164964 4 C pz 101 -1.889467 4 C s Vector 48 Occ=0.000000D+00 E= 4.311646D-02 MO Center= 3.7D-03, 5.4D-03, -2.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.204413 4 C s 43 -8.504879 2 C s 324 -4.651972 14 H s 159 -3.938495 6 C s 198 -3.713142 8 C s 46 2.701322 2 C pz 130 2.503809 5 C s 161 -2.469126 6 C py 103 -2.355720 4 C py 104 2.318052 4 C pz Vector 49 Occ=0.000000D+00 E= 4.768105D-02 MO Center= -7.2D-02, 2.7D-01, -9.1D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 7.346931 8 C s 101 6.932763 4 C s 43 -6.055548 2 C s 159 -5.751121 6 C s 334 -5.320578 15 H s 344 4.686839 16 H s 132 3.765242 5 C py 200 3.672442 8 C py 178 3.287232 7 H s 133 2.939778 5 C pz Vector 50 Occ=0.000000D+00 E= 5.050089D-02 MO Center= -3.4D-01, 5.0D-01, -1.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 4.525488 14 H s 344 -3.474901 16 H s 334 3.340655 15 H s 314 -3.279295 13 H s 103 2.926914 4 C py 43 2.521916 2 C s 133 -2.479217 5 C pz 304 -2.421636 12 H s 132 -2.139776 5 C py 198 2.132468 8 C s Vector 51 Occ=0.000000D+00 E= 7.340962D-02 MO Center= 1.1D+00, 4.3D-01, -3.4D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -9.972796 8 C s 159 9.299393 6 C s 130 8.043068 5 C s 101 -7.519418 4 C s 178 6.808868 7 H s 162 -4.918489 6 C pz 334 -4.748641 15 H s 374 3.959480 19 H s 364 -3.623160 18 H s 200 -3.526682 8 C py Vector 52 Occ=0.000000D+00 E= 7.470512D-02 MO Center= 2.1D-01, -5.3D-01, 6.6D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.266458 4 C s 43 -10.448208 2 C s 130 4.333418 5 C s 46 3.668333 2 C pz 200 -3.490120 8 C py 344 3.407762 16 H s 198 -3.120802 8 C s 285 3.063556 11 N s 162 2.721826 6 C pz 354 -2.732284 17 H s Vector 53 Occ=0.000000D+00 E= 8.517032D-02 MO Center= -2.3D-01, 1.4D-01, 4.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.705368 4 C s 198 3.400727 8 C s 159 -3.196146 6 C s 199 3.184961 8 C px 44 -2.738581 2 C px 285 -2.649366 11 N s 324 2.639588 14 H s 131 2.325722 5 C px 314 -2.242757 13 H s 132 -2.126020 5 C py Vector 54 Occ=0.000000D+00 E= 9.139646D-02 MO Center= -8.4D-01, 8.5D-01, 3.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.702914 2 C s 101 -9.193179 4 C s 198 6.012164 8 C s 46 -5.086479 2 C pz 160 4.730013 6 C px 285 -4.657354 11 N s 45 3.437682 2 C py 130 -3.192089 5 C s 200 2.900892 8 C py 72 -2.786929 3 O s Vector 55 Occ=0.000000D+00 E= 9.679848D-02 MO Center= -3.8D-01, -6.0D-01, -3.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 4.306625 8 C pz 162 -3.791980 6 C pz 324 3.711252 14 H s 43 -3.210211 2 C s 198 -2.405269 8 C s 46 1.896925 2 C pz 256 1.847208 10 O s 178 1.686885 7 H s 314 -1.659380 13 H s 131 -1.547007 5 C px Vector 56 Occ=0.000000D+00 E= 1.055540D-01 MO Center= 1.8D-01, 2.6D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.947320 4 C s 198 -14.935152 8 C s 43 -12.252709 2 C s 161 -8.429704 6 C py 104 5.921499 4 C pz 130 4.852191 5 C s 131 4.867670 5 C px 285 4.010415 11 N s 159 -3.849557 6 C s 324 3.765445 14 H s Vector 57 Occ=0.000000D+00 E= 1.069413D-01 MO Center= 3.4D-01, -1.0D-01, -3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.541468 4 C s 159 -15.976617 6 C s 198 12.639013 8 C s 131 9.368248 5 C px 130 -6.770501 5 C s 102 6.603543 4 C px 162 5.765403 6 C pz 178 -4.439308 7 H s 200 3.971556 8 C py 43 -3.157879 2 C s Vector 58 Occ=0.000000D+00 E= 1.167854D-01 MO Center= 1.2D+00, 1.0D-01, -1.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.728746 6 C s 130 17.259595 5 C s 285 -12.228490 11 N s 160 11.882768 6 C px 101 -10.286545 4 C s 198 -7.753501 8 C s 102 -5.852870 4 C px 199 -5.671463 8 C px 131 -5.476094 5 C px 162 -3.468023 6 C pz Vector 59 Occ=0.000000D+00 E= 1.229209D-01 MO Center= -9.5D-01, 6.6D-01, -1.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.541967 2 C s 198 13.966655 8 C s 130 -6.397229 5 C s 314 -3.972202 13 H s 14 -3.825115 1 O s 101 -3.837856 4 C s 200 3.731508 8 C py 227 -3.677158 9 O s 304 -3.631443 12 H s 45 -3.124875 2 C py Vector 60 Occ=0.000000D+00 E= 1.334576D-01 MO Center= -2.5D-01, -2.3D-01, -2.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.655370 4 C s 199 6.766646 8 C px 43 -5.209216 2 C s 160 -5.018324 6 C px 304 4.215915 12 H s 133 -3.989968 5 C pz 131 3.777675 5 C px 201 -3.615052 8 C pz 227 3.598303 9 O s 159 -3.539639 6 C s Vector 61 Occ=0.000000D+00 E= 1.375104D-01 MO Center= -3.0D-01, 1.1D+00, -9.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 14.895579 8 C s 43 -13.148314 2 C s 104 9.962195 4 C pz 159 -7.047148 6 C s 314 6.917215 13 H s 131 -6.713746 5 C px 161 6.746606 6 C py 130 -6.422370 5 C s 101 5.681222 4 C s 133 -4.249039 5 C pz Vector 62 Occ=0.000000D+00 E= 1.399490D-01 MO Center= 6.6D-01, 2.5D-01, 6.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -24.227720 8 C s 43 22.268093 2 C s 101 -16.833195 4 C s 159 15.948689 6 C s 161 -9.946001 6 C py 178 -9.120168 7 H s 130 8.903688 5 C s 162 7.081394 6 C pz 104 -5.978543 4 C pz 200 -5.841153 8 C py Vector 63 Occ=0.000000D+00 E= 1.447782D-01 MO Center= 7.6D-02, 1.4D+00, -8.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 18.516981 8 C s 130 -11.543056 5 C s 161 9.588222 6 C py 43 9.018571 2 C s 159 -8.552673 6 C s 132 7.053402 5 C py 334 -6.915495 15 H s 133 -6.520584 5 C pz 101 -5.422443 4 C s 102 5.204425 4 C px Vector 64 Occ=0.000000D+00 E= 1.521686D-01 MO Center= 1.3D-01, 7.4D-01, -7.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.491184 4 C s 198 18.368879 8 C s 159 -15.474942 6 C s 43 -13.673279 2 C s 324 -8.741039 14 H s 103 -7.919000 4 C py 162 7.159899 6 C pz 130 -6.777370 5 C s 161 6.216369 6 C py 131 5.051346 5 C px Vector 65 Occ=0.000000D+00 E= 1.550805D-01 MO Center= 4.0D-01, 5.5D-01, -7.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 26.419900 8 C s 159 -26.242205 6 C s 101 25.623918 4 C s 130 -17.767800 5 C s 43 -14.003377 2 C s 161 11.028205 6 C py 324 8.478562 14 H s 103 7.653301 4 C py 162 7.432503 6 C pz 131 7.195290 5 C px Vector 66 Occ=0.000000D+00 E= 1.670299D-01 MO Center= 8.3D-01, 9.8D-01, 4.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.332874 2 C s 101 -10.619023 4 C s 130 -10.205522 5 C s 178 9.243820 7 H s 162 -8.918472 6 C pz 159 -7.603695 6 C s 334 -6.614671 15 H s 132 6.240406 5 C py 133 6.223141 5 C pz 131 6.120591 5 C px Vector 67 Occ=0.000000D+00 E= 1.722589D-01 MO Center= 1.5D-01, 8.6D-01, -1.1D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.466258 2 C s 102 12.623131 4 C px 131 11.430967 5 C px 159 -11.359418 6 C s 132 -11.027549 5 C py 198 -10.924988 8 C s 130 -9.226726 5 C s 344 -8.738304 16 H s 334 6.610322 15 H s 46 -5.399229 2 C pz Vector 68 Occ=0.000000D+00 E= 1.734286D-01 MO Center= -1.8D-01, 1.5D-01, -5.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.857052 4 C s 159 -19.398047 6 C s 160 10.557951 6 C px 133 9.609526 5 C pz 43 9.206389 2 C s 102 8.981403 4 C px 161 -8.506644 6 C py 130 -8.408050 5 C s 131 6.701000 5 C px 324 -6.540126 14 H s Vector 69 Occ=0.000000D+00 E= 1.793856D-01 MO Center= 2.5D-01, 2.2D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.303887 4 C s 43 -29.971676 2 C s 198 -18.522935 8 C s 130 15.077190 5 C s 104 7.838240 4 C pz 161 -7.034923 6 C py 46 5.746727 2 C pz 200 -4.603878 8 C py 133 4.496065 5 C pz 314 4.266285 13 H s Vector 70 Occ=0.000000D+00 E= 1.889487D-01 MO Center= 1.9D+00, 8.1D-02, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.450467 4 C s 159 -26.069345 6 C s 130 -15.202312 5 C s 131 11.027678 5 C px 198 9.950202 8 C s 285 8.489472 11 N s 102 6.751491 4 C px 132 -6.217692 5 C py 334 4.461323 15 H s 374 -4.244638 19 H s Vector 71 Occ=0.000000D+00 E= 1.943742D-01 MO Center= 9.5D-01, 4.1D-02, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.149963 4 C s 159 -18.964103 6 C s 130 -9.161623 5 C s 198 8.688901 8 C s 131 8.078428 5 C px 43 -7.773589 2 C s 132 -7.284574 5 C py 162 6.499618 6 C pz 103 5.146496 4 C py 161 5.168964 6 C py Vector 72 Occ=0.000000D+00 E= 2.176975D-01 MO Center= 9.7D-01, 1.8D-01, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.504913 4 C s 159 -22.653433 6 C s 43 -18.016693 2 C s 131 12.910201 5 C px 102 7.368600 4 C px 285 6.856918 11 N s 132 -6.398218 5 C py 162 6.181702 6 C pz 130 -5.682161 5 C s 160 -4.611329 6 C px Vector 73 Occ=0.000000D+00 E= 2.222586D-01 MO Center= 1.6D+00, -2.2D-02, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 20.685139 8 C s 130 -14.389084 5 C s 159 -14.129454 6 C s 101 9.098166 4 C s 162 6.499863 6 C pz 178 -5.748490 7 H s 161 5.492019 6 C py 43 5.173981 2 C s 200 4.639658 8 C py 131 4.000948 5 C px Vector 74 Occ=0.000000D+00 E= 2.256320D-01 MO Center= 7.7D-01, 1.2D-01, -5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 26.081644 8 C s 159 -15.339634 6 C s 130 -14.246284 5 C s 43 11.190381 2 C s 285 -7.524784 11 N s 160 7.189880 6 C px 200 6.401930 8 C py 101 5.716433 4 C s 161 5.358520 6 C py 131 5.049801 5 C px Vector 75 Occ=0.000000D+00 E= 2.301769D-01 MO Center= 3.6D-01, -5.6D-02, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.744924 4 C s 43 -17.950873 2 C s 104 8.469559 4 C pz 162 8.424255 6 C pz 178 -6.304876 7 H s 130 5.076367 5 C s 39 4.405387 2 C s 46 3.983804 2 C pz 159 -3.980557 6 C s 194 -3.239750 8 C s Vector 76 Occ=0.000000D+00 E= 2.328359D-01 MO Center= 7.6D-01, -9.4D-02, -9.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 19.250760 8 C s 161 8.472811 6 C py 162 5.928092 6 C pz 285 -5.579195 11 N s 178 -4.735586 7 H s 130 -4.526807 5 C s 194 -4.497785 8 C s 155 4.432281 6 C s 200 3.594339 8 C py 288 -3.392876 11 N pz Vector 77 Occ=0.000000D+00 E= 2.370044D-01 MO Center= -2.6D-01, -4.5D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.795177 2 C s 101 -21.800143 4 C s 130 -11.398618 5 C s 198 8.051231 8 C s 46 -6.262343 2 C pz 104 -5.848035 4 C pz 161 5.173055 6 C py 194 -4.705769 8 C s 14 -4.588944 1 O s 132 4.253578 5 C py Vector 78 Occ=0.000000D+00 E= 2.386170D-01 MO Center= -3.9D-01, -2.9D-01, 7.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 15.097023 6 C s 198 -14.145194 8 C s 101 -13.712355 4 C s 130 11.023802 5 C s 131 -6.600424 5 C px 39 5.316290 2 C s 162 -5.042204 6 C pz 102 -4.495970 4 C px 304 -4.166765 12 H s 178 3.790660 7 H s Vector 79 Occ=0.000000D+00 E= 2.526671D-01 MO Center= 1.9D-01, 4.1D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.846554 2 C s 101 -11.851972 4 C s 104 -6.462429 4 C pz 198 4.547465 8 C s 133 3.903739 5 C pz 130 -3.649738 5 C s 132 3.656480 5 C py 14 -3.308177 1 O s 343 3.309818 16 H s 334 -3.051877 15 H s Vector 80 Occ=0.000000D+00 E= 2.575227D-01 MO Center= -4.4D-01, 6.1D-01, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.260670 4 C s 159 -12.193480 6 C s 131 10.590923 5 C px 198 -10.628266 8 C s 285 6.860007 11 N s 161 -6.813481 6 C py 102 6.182028 4 C px 160 -6.012215 6 C px 133 5.133862 5 C pz 132 -4.772371 5 C py Vector 81 Occ=0.000000D+00 E= 2.689143D-01 MO Center= -8.2D-02, 8.0D-01, 5.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.373666 2 C s 101 -11.413815 4 C s 159 8.056008 6 C s 178 -7.134815 7 H s 162 6.294058 6 C pz 133 -6.095531 5 C pz 132 -5.664324 5 C py 344 -5.468969 16 H s 46 -4.935999 2 C pz 131 4.520524 5 C px Vector 82 Occ=0.000000D+00 E= 2.735113D-01 MO Center= -1.5D-01, 2.9D-03, -5.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.958110 4 C s 159 -15.395290 6 C s 43 -11.948797 2 C s 131 9.101365 5 C px 103 8.193262 4 C py 132 -6.251681 5 C py 324 4.388646 14 H s 102 4.245257 4 C px 46 3.866298 2 C pz 160 -3.838767 6 C px Vector 83 Occ=0.000000D+00 E= 2.791016D-01 MO Center= -1.2D-01, -9.7D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.740928 4 C s 314 4.813970 13 H s 104 4.766623 4 C pz 103 -4.647155 4 C py 43 -4.282515 2 C s 198 -3.884304 8 C s 159 -3.730600 6 C s 285 3.126598 11 N s 199 -3.044407 8 C px 200 -3.042286 8 C py Vector 84 Occ=0.000000D+00 E= 2.796284D-01 MO Center= 3.9D-02, 7.7D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.450812 2 C s 130 -10.722871 5 C s 285 8.852856 11 N s 159 -7.792678 6 C s 104 -6.353894 4 C pz 103 -5.936008 4 C py 132 5.786570 5 C py 131 5.350789 5 C px 101 -4.696863 4 C s 102 4.603240 4 C px Vector 85 Occ=0.000000D+00 E= 2.875344D-01 MO Center= -3.5D-01, -2.9D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.269520 4 C s 198 16.886785 8 C s 159 -14.368458 6 C s 130 -7.948509 5 C s 161 4.890277 6 C py 160 4.402912 6 C px 131 4.314799 5 C px 194 4.284489 8 C s 200 4.066722 8 C py 132 -3.805411 5 C py Vector 86 Occ=0.000000D+00 E= 2.919984D-01 MO Center= -1.5D-01, -1.0D+00, 6.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.455083 4 C s 159 -12.085306 6 C s 43 -11.080602 2 C s 130 -5.518985 5 C s 103 4.686882 4 C py 324 3.687684 14 H s 198 3.647763 8 C s 200 3.619273 8 C py 155 -3.393931 6 C s 131 3.307303 5 C px Vector 87 Occ=0.000000D+00 E= 2.946864D-01 MO Center= 1.0D-01, 1.5D-01, 4.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.265069 4 C s 159 -22.215405 6 C s 130 -13.872595 5 C s 285 11.439800 11 N s 198 11.152531 8 C s 162 9.385157 6 C pz 160 -9.116973 6 C px 131 8.287720 5 C px 102 5.109241 4 C px 178 -4.863310 7 H s Vector 88 Occ=0.000000D+00 E= 3.031236D-01 MO Center= 2.8D-01, -4.7D-01, -3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.588528 4 C s 198 27.217446 8 C s 159 -26.290064 6 C s 43 -19.502316 2 C s 130 -14.630527 5 C s 161 11.964357 6 C py 104 8.031225 4 C pz 103 -6.554199 4 C py 200 6.239672 8 C py 285 5.969597 11 N s Vector 89 Occ=0.000000D+00 E= 3.049114D-01 MO Center= -4.8D-02, 1.7D-01, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.727779 8 C s 130 -10.503176 5 C s 285 9.565205 11 N s 159 -8.758819 6 C s 160 -5.380630 6 C px 126 -4.043702 5 C s 45 -3.832732 2 C py 161 3.690886 6 C py 162 3.695571 6 C pz 227 -3.576859 9 O s Vector 90 Occ=0.000000D+00 E= 3.122410D-01 MO Center= 9.7D-02, -3.7D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 13.798761 8 C s 101 -12.074456 4 C s 285 -8.695318 11 N s 161 5.943563 6 C py 130 -5.576236 5 C s 200 4.777473 8 C py 162 -4.401145 6 C pz 43 4.232225 2 C s 39 3.782721 2 C s 201 3.615066 8 C pz Vector 91 Occ=0.000000D+00 E= 3.164469D-01 MO Center= -2.3D-01, -4.9D-01, -5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.884755 4 C s 159 -16.386649 6 C s 43 -11.107570 2 C s 198 11.122658 8 C s 130 -7.241994 5 C s 324 -6.147487 14 H s 126 -5.383916 5 C s 285 5.317725 11 N s 97 4.125787 4 C s 323 -3.893067 14 H s Vector 92 Occ=0.000000D+00 E= 3.214057D-01 MO Center= 1.9D-01, -1.9D-01, 2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.544840 4 C s 43 -24.048079 2 C s 159 -19.847233 6 C s 160 -13.585530 6 C px 162 11.376563 6 C pz 198 11.118844 8 C s 285 11.069907 11 N s 130 -7.006422 5 C s 131 6.863780 5 C px 199 6.226297 8 C px Vector 93 Occ=0.000000D+00 E= 3.303284D-01 MO Center= -1.0D+00, 1.4D-01, 4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.322065 6 C s 101 -15.710527 4 C s 43 -14.428054 2 C s 102 -10.859164 4 C px 130 9.414873 5 C s 131 -7.951270 5 C px 160 -6.279572 6 C px 46 5.234783 2 C pz 103 4.823489 4 C py 162 -4.228798 6 C pz Vector 94 Occ=0.000000D+00 E= 3.333012D-01 MO Center= -9.5D-01, 1.9D-01, 5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.294239 4 C s 198 19.861878 8 C s 159 -17.464507 6 C s 130 -10.417108 5 C s 160 7.246336 6 C px 43 -7.052980 2 C s 161 6.209268 6 C py 46 4.029048 2 C pz 256 -3.442838 10 O s 126 3.317284 5 C s Vector 95 Occ=0.000000D+00 E= 3.449616D-01 MO Center= 7.8D-01, 2.1D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 10.981139 8 C s 161 8.483104 6 C py 162 8.037136 6 C pz 103 7.924034 4 C py 130 -7.178076 5 C s 160 -7.056678 6 C px 178 -6.383764 7 H s 314 -5.456521 13 H s 334 4.632929 15 H s 132 -4.426153 5 C py Vector 96 Occ=0.000000D+00 E= 3.462741D-01 MO Center= -4.2D-01, 5.9D-01, 3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.331624 6 C s 101 -14.595097 4 C s 130 9.814260 5 C s 178 -9.207970 7 H s 285 -7.549014 11 N s 162 7.175812 6 C pz 198 -6.260897 8 C s 102 -6.210367 4 C px 131 -5.417359 5 C px 155 4.976027 6 C s Vector 97 Occ=0.000000D+00 E= 3.629336D-01 MO Center= -3.1D-01, 2.1D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.476341 4 C s 43 -24.563211 2 C s 159 -14.854828 6 C s 285 -8.877245 11 N s 104 8.386024 4 C pz 160 6.769720 6 C px 72 5.205910 3 O s 103 -4.838362 4 C py 46 4.583353 2 C pz 323 -4.380177 14 H s Vector 98 Occ=0.000000D+00 E= 3.793932D-01 MO Center= 2.9D-01, 1.2D+00, 2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.746219 4 C s 130 13.900938 5 C s 198 -11.508201 8 C s 285 -8.807619 11 N s 72 -6.119493 3 O s 161 -5.860389 6 C py 133 5.371242 5 C pz 131 5.065138 5 C px 178 -4.742613 7 H s 43 -4.381964 2 C s Vector 99 Occ=0.000000D+00 E= 3.833880D-01 MO Center= 9.9D-02, -1.5D-02, -6.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 30.985157 5 C s 159 25.165108 6 C s 198 -22.973805 8 C s 43 -17.051175 2 C s 161 -7.648868 6 C py 101 7.341913 4 C s 227 -7.119552 9 O s 199 -6.871457 8 C px 343 -6.222856 16 H s 46 5.306324 2 C pz Vector 100 Occ=0.000000D+00 E= 3.945305D-01 MO Center= -2.1D-01, -9.1D-01, -7.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 14.228785 11 N s 159 -8.914511 6 C s 130 -8.280468 5 C s 160 -7.170774 6 C px 101 5.982719 4 C s 103 4.844308 4 C py 353 -4.849382 17 H s 133 -4.372122 5 C pz 162 3.675804 6 C pz 198 3.654687 8 C s Vector 101 Occ=0.000000D+00 E= 3.994716D-01 MO Center= 8.7D-01, -7.2D-01, -1.1D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 44.631684 4 C s 159 -28.274685 6 C s 256 17.777652 10 O s 131 14.245030 5 C px 285 13.915195 11 N s 198 -13.394785 8 C s 162 12.634116 6 C pz 102 10.925945 4 C px 130 -10.601964 5 C s 132 -9.721409 5 C py Vector 102 Occ=0.000000D+00 E= 4.102883D-01 MO Center= -6.5D-01, 1.8D-01, 8.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.749554 2 C s 14 -18.568821 1 O s 159 -16.269434 6 C s 285 12.905516 11 N s 130 -11.370769 5 C s 101 11.046536 4 C s 198 -10.615520 8 C s 102 10.117069 4 C px 131 9.652004 5 C px 303 8.119317 12 H s Vector 103 Occ=0.000000D+00 E= 4.257802D-01 MO Center= 9.3D-02, -4.6D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.824433 4 C s 198 -17.066259 8 C s 43 -16.885597 2 C s 159 -14.236564 6 C s 285 12.869071 11 N s 227 8.930147 9 O s 131 7.885939 5 C px 303 -6.708077 12 H s 14 6.174884 1 O s 161 -5.911895 6 C py Vector 104 Occ=0.000000D+00 E= 4.341946D-01 MO Center= -4.7D-01, 3.9D-01, 1.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.944909 2 C s 130 -7.825666 5 C s 159 -7.536645 6 C s 14 -7.283887 1 O s 198 6.667725 8 C s 103 4.263684 4 C py 126 -4.031219 5 C s 132 -3.744711 5 C py 256 -3.647327 10 O s 102 3.416943 4 C px Vector 105 Occ=0.000000D+00 E= 4.561836D-01 MO Center= 1.9D-01, -3.5D-01, -6.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.923496 4 C s 285 9.128831 11 N s 39 5.754917 2 C s 43 -4.915864 2 C s 162 4.774900 6 C pz 160 -4.627566 6 C px 256 -4.608232 10 O s 198 4.270659 8 C s 303 -4.095044 12 H s 159 -3.781666 6 C s Vector 106 Occ=0.000000D+00 E= 4.646082D-01 MO Center= -1.4D-01, -1.0D-01, 2.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.464362 2 C s 198 -10.678444 8 C s 39 8.069604 2 C s 285 -7.251758 11 N s 227 6.281283 9 O s 14 -5.895806 1 O s 256 5.587912 10 O s 160 5.423011 6 C px 72 -5.233466 3 O s 132 -5.217736 5 C py Vector 107 Occ=0.000000D+00 E= 4.787588D-01 MO Center= -5.7D-01, 6.4D-01, -3.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 34.767891 8 C s 130 -19.127540 5 C s 159 -18.905119 6 C s 161 9.009275 6 C py 200 8.358883 8 C py 97 7.577520 4 C s 101 7.564113 4 C s 194 6.708730 8 C s 103 5.937627 4 C py 227 -5.263265 9 O s Vector 108 Occ=0.000000D+00 E= 4.900764D-01 MO Center= -5.4D-01, 6.9D-01, -2.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -16.480269 6 C s 101 15.201507 4 C s 198 13.302206 8 C s 130 -10.522629 5 C s 72 -7.365998 3 O s 97 7.130355 4 C s 227 -5.749883 9 O s 43 5.715841 2 C s 194 5.675053 8 C s 133 5.146290 5 C pz Vector 109 Occ=0.000000D+00 E= 4.949941D-01 MO Center= 9.9D-01, 2.3D-01, -4.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.746071 6 C s 97 -5.728083 4 C s 130 5.169693 5 C s 256 -5.193574 10 O s 126 5.055491 5 C s 194 4.833876 8 C s 101 -4.614737 4 C s 177 -3.830422 7 H s 155 3.523589 6 C s 43 -3.163406 2 C s Vector 110 Occ=0.000000D+00 E= 5.100081D-01 MO Center= -7.3D-01, 3.4D-01, 2.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.752023 2 C s 39 9.648084 2 C s 14 -8.894435 1 O s 198 8.893282 8 C s 155 8.286724 6 C s 227 -5.555676 9 O s 285 -5.411254 11 N s 130 -5.233097 5 C s 159 -4.372330 6 C s 97 4.058105 4 C s center of mass -------------- x = -0.04527407 y = -0.02267856 z = 0.03808587 moments of inertia (a.u.) ------------------ 1479.956908631686 515.797743789522 420.588056626824 515.797743789522 1522.366225279922 -315.176083856415 420.588056626824 -315.176083856415 2187.660512382499 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000 1 1 0 0 2.708422 0.117766 0.117766 2.472889 1 0 1 0 0.168220 -0.548267 -0.548267 1.264754 1 0 0 1 -1.355911 -0.311774 -0.311774 -0.732364 2 2 0 0 -39.344265 -326.270332 -326.270332 613.196399 2 1 1 0 4.836782 133.089212 133.089212 -261.341642 2 1 0 1 6.604941 109.413746 109.413746 -212.222551 2 0 2 0 -56.611225 -307.519619 -307.519619 558.428014 2 0 1 1 -8.228049 -79.166400 -79.166400 150.104751 2 0 0 2 -47.166351 -134.915106 -134.915106 222.663861 Task times cpu: 63.5s wall: 64.3s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1.93e+04 1.93e+04 1.40e+07 2.77e+05 9.62e+05 0 0 9.47e+04 number of processes/call 1.22e+00 3.46e+00 1.06e+00 0.00e+00 0.00e+00 bytes total: 8.04e+10 2.55e+09 6.23e+09 0.00e+00 0.00e+00 7.57e+05 bytes remote: 7.14e+10 1.71e+09 5.35e+09 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 3875328 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 26 55 current total bytes 0 0 maximum total bytes 126328 49369544 maximum total K-bytes 127 49370 maximum total M-bytes 1 50 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 4734.8s wall: 4791.1s