Convergence Problems with Iodine Def2-TZVPPD Basis Set


Clicked A Few Times
I'm having problems trying to optimize a vanadium-iodide complex using the Def2-TZVPPD basis set. It looks like the DFT energy gradients on I are unreasonably high and the calculation doesn't converge. I tried the same calculation using 6-311G* basis set on Iodine and runs fine, so no problems with the geometry. Any ideas on what might be causing this or how to fix? I attached the full output below. Thanks!


argument  1 = rest.nw
NWChem w/ OpenMP: maximum threads = 2



======================== echo of input deck ========================
echo
restart opt
scratch_dir /global/cscratch1/sd/florianj/nwchem_scratch/lb_vcwlssssdwsas
permanent_dir /global/cscratch1/sd/florianj/nwchem_scratch/lb_vcwlssssdwsas_p

memory 2000 mb

charge 2

cosmo
solvent water
do_gasphase false
end

basis
V library Def2-TZVPPD
O library Def2-TZVPPD
H library Def2-TZVPPD
I library Def2-TZVPPD
end

dft
xc b3lyp
direct
disp vdw 3
mult 3
maxiter 600
convergence gradient 1e-3
convergence density 1e-3
convergence energy 5e-5
end
task dft ignore

driver
xyz 1I_opt
maxiter 100
end

task dft optimize

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


                                        



Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------


Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352

Copyright (c) 1994-2019
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        = nid00017
program = /usr/common/software/nwchem/7.0.0/hsw/intel/19.0.3.199/bin/nwchem
date = Sun Jun 14 19:36:12 2020

   compiled        = Thu_May_07_14:31:22_2020
source = /tmp/nwchem/nwchem-7.0.0
nwchem branch = 7.0.0
nwchem revision = 2c9a1c7c
ga revision = 5.7.1
use scalapack = T
input = rest.nw
prefix = opt.
data base = /global/cscratch1/sd/florianj/nwchem_scratch/lb_vcwlssssdwsas_p/opt.db
status = restart
nproc = 30
time left = -1s



          Memory information
------------------

   heap     =   65535998 doubles =    500.0 Mbytes
stack = 65535995 doubles = 500.0 Mbytes
global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
total = 262143993 doubles = 2000.0 Mbytes
verify = yes
hardfail = no


          Directory information
---------------------

0 permanent = /global/cscratch1/sd/florianj/nwchem_scratch/lb_vcwlssssdwsas_p
0 scratch = /global/cscratch1/sd/florianj/nwchem_scratch/lb_vcwlssssdwsas


Previous task information
-------------------------

   Theory    = dft                             
Operation =
Status = fail
Qmmm = F
Ignore = T


Geometries in the database
--------------------------

Name Natoms Last Modified
-------------------------------- ------ ------------------------
1 geometry 17 Sun Jun 14 19:35:44 2020

The geometry named "geometry" is the default for restart



Basis sets in the database
--------------------------

Name Natoms Last Modified
-------------------------------- ------ ------------------------
1 ao basis 4 Sun Jun 14 19:35:44 2020

The basis set named "ao basis" is the default AO basis for restart




NWChem Input Module
-------------------


library name resolved from: environment
library file name is: <
/usr/common/software/nwchem/7.0.0/hsw/intel/19.0.3.199/data/libraries/>

Basis "ao basis" -> "" (cartesian)
-----
V (Vanadium)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.32340651E+05 0.000231
1 S 3.48288412E+04 0.001789
1 S 7.92654487E+03 0.009299
1 S 2.24377330E+03 0.037761
1 S 7.30593229E+02 0.122559
1 S 2.62322196E+02 0.289635
1 S 1.01704038E+02 0.410047
1 S 4.00647846E+01 0.211136

2 S 2.55240150E+02 -0.024458
2 S 7.88046470E+01 -0.115272
2 S 1.23405989E+01 0.551747
2 S 5.17420192E+00 0.545045

3 S 7.65138945E+00 -0.229676
3 S 1.26397599E+00 0.716838

4 S 5.38617617E-01 1.000000

5 S 9.27192961E-02 1.000000

6 S 3.49980552E-02 1.000000

7 P 1.18423692E+03 0.002445
7 P 2.80230752E+02 0.019643
7 P 8.96436271E+01 0.090797
7 P 3.32424113E+01 0.256508
7 P 1.31445145E+01 0.408154
7 P 5.29485341E+00 0.238604

8 P 2.01755869E+01 -0.028241
8 P 2.76058652E+00 0.555746
8 P 1.10089009E+00 0.993199

9 P 4.20133107E-01 1.000000

10 P 1.60300000E-01 1.000000

11 P 6.11900000E-02 1.000000

12 P 2.59959099E-02 1.000000

13 D 4.38611349E+01 0.011487
13 D 1.25160219E+01 0.068247
13 D 4.33138550E+00 0.218378
13 D 1.61388558E+00 0.392452

14 D 5.87495740E-01 1.000000

15 D 1.95157230E-01 1.000000

16 D 6.50000000E-02 1.000000

17 F 1.70800000E+00 1.000000

18 F 3.98000000E-01 1.000000

19 G 1.00900000E+00 1.000000

O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.70323826E+04 0.000217
1 S 4.05238714E+03 0.001684
1 S 9.22327227E+02 0.008740
1 S 2.61240710E+02 0.035240
1 S 8.53546414E+01 0.111535
1 S 3.10350352E+01 0.255890

2 S 1.22608607E+01 0.397687
2 S 4.99870760E+00 0.246278

3 S 1.17031082E+00 1.000000

4 S 4.64747410E-01 1.000000

5 S 1.85045364E-01 1.000000

6 S 7.02880263E-02 1.000000

7 P 6.32749548E+01 0.006069
7 P 1.46270494E+01 0.041913
7 P 4.45012235E+00 0.161538
7 P 1.52757996E+00 0.357070

8 P 5.29351179E-01 1.000000

9 P 1.74784213E-01 1.000000

10 P 5.11127457E-02 1.000000

11 D 2.31400000E+00 1.000000

12 D 6.45000000E-01 1.000000

13 D 1.46964774E-01 1.000000

14 F 1.42800000E+00 1.000000

H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.40613410E+01 0.006025
1 S 5.12357460E+00 0.045021
1 S 1.16466260E+00 0.201897

2 S 3.27230410E-01 1.000000

3 S 1.03072410E-01 1.000000

4 P 1.40700000E+00 1.000000

5 P 3.88000000E-01 1.000000

6 P 9.57741296E-02 1.000000

7 D 1.05700000E+00 1.000000

I (Iodine)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.89957915E+03 0.000242
1 S 8.98542388E+02 0.001547
1 S 2.00372379E+02 0.004284
1 S 3.14180538E+01 -0.039418
1 S 1.56459878E+01 0.960867

2 S 1.18157419E+01 0.759615
2 S 6.46144583E+00 0.424955

3 S 2.38380676E+00 1.000000

4 S 1.17120897E+00 1.000000

5 S 3.21158758E-01 1.000000

6 S 1.23879194E-01 1.000000

7 S 4.34915506E-02 1.000000

8 P 1.97300305E+02 0.000740
8 P 2.00614113E+01 0.066168
8 P 9.76314605E+00 -0.285547

9 P 1.29843169E+01 -0.049096
9 P 3.61995030E+00 0.389144
9 P 2.02322731E+00 0.656108
9 P 1.03674906E+00 0.318036

10 P 4.59378160E-01 1.000000

11 P 1.91165329E-01 1.000000

12 P 7.48788130E-02 1.000000

13 P 2.16534918E-02 1.000000

14 D 1.19126717E+02 0.000826
14 D 3.34042401E+01 0.006838
14 D 1.78059182E+01 -0.010308
14 D 4.89905104E+00 0.226705
14 D 2.45167531E+00 0.441801
14 D 1.18206934E+00 0.367755

15 D 5.29231101E-01 1.000000

16 D 1.70000000E-01 1.000000

17 D 6.13417088E-02 1.000000

18 F 4.41418080E-01 1.000000

19 F 2.18000000E+00 1.000000



Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
V Def2-TZVPPD 19 83 6s6p4d2f1g
O Def2-TZVPPD 14 46 6s4p3d1f
H Def2-TZVPPD 7 18 3s3p1d
I Def2-TZVPPD 19 69 7s6p4d2f



NWChem DFT Module
-----------------




Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
V Def2-TZVPPD 19 83 6s6p4d2f1g
O Def2-TZVPPD 14 46 6s4p3d1f
H Def2-TZVPPD 7 18 3s3p1d
I Def2-TZVPPD 19 69 7s6p4d2f



solvent parameters
solvname_short: h2o
solvname_long: water
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 = 2
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.720
2 8.000 1.720
3 8.000 1.720
4 8.000 1.720
5 8.000 1.720
6 53.000 2.320
7 23.000 2.223
8 1.000 1.300
9 1.000 1.300
10 1.000 1.300
11 1.000 1.300
12 1.000 1.300
13 1.000 1.300
14 1.000 1.300
15 1.000 1.300
16 1.000 1.300
17 1.000 1.300

solvent accessible surface
--------------------------

---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 3.06375515 -0.79623096 -2.10366204 1.720
2 -1.00101471 2.83554526 -2.50977126 1.720
3 0.83595552 -2.77894695 2.51763584 1.720
4 -1.92791990 -2.54529671 -2.20421876 1.720
5 -3.22435784 0.57831419 2.00863798 1.720
6 2.63072995 3.45356329 2.89788416 2.320
7 0.01349366 0.09326928 0.04097867 2.223
8 -1.89467611 4.32236974 -1.92645170 1.300
9 -1.73443940 2.38415726 -4.12366498 1.300
10 2.87348332 -0.97019630 -3.91530901 1.300
11 1.38175058 -4.40240302 1.87377751 1.300
12 -4.59676278 1.64050499 1.42501064 1.300
13 -1.41469774 -4.27932128 -1.90377935 1.300
14 -1.90503712 -2.36037880 -4.02652707 1.300
15 4.24497928 -2.07230064 -1.53104526 1.300
16 1.86820224 -2.36531975 3.96906177 1.300
17 -3.23372277 0.58073156 3.83833425 1.300
number of segments per atom = 32
number of points per atom = 32
atom ( nspa, nppa )
----------------------
1 ( 16, 0 ) 0
2 ( 16, 0 ) 0
3 ( 14, 0 ) 0
4 ( 14, 0 ) 0
5 ( 16, 0 ) 0
6 ( 27, 0 ) 0
7 ( 8, 0 ) 0
8 ( 18, 0 ) 0
9 ( 18, 0 ) 0
10 ( 16, 0 ) 0
11 ( 19, 0 ) 0
12 ( 18, 0 ) 0
13 ( 18, 0 ) 0
14 ( 16, 0 ) 0
15 ( 17, 0 ) 0
16 ( 16, 0 ) 0
17 ( 16, 0 ) 0
number of -cosmo- surface points = 283
molecular surface = 206.858 angstrom**2
molecular volume = 117.627 angstrom**3
G(cav/disp) = 1.894 kcal/mol
...... end of -cosmo- initialization ......


 Caching 1-el integrals 

General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms  : 17
No. of electrons : 124
Alpha electrons : 63
Beta electrons : 61
Charge  : 2
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 600
This is a Direct SCF calculation.
AO basis - number of functions: 562
number of shells: 178
Convergence on energy requested: 5.00D-05
Convergence on density requested: 1.00D-03
Convergence on gradient requested: 1.00D-03

XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local

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
I 1.40 123 15.0 590
V 1.35 112 15.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 930
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 600 iters 600 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

     Dispersion Parameters
---------------------

            DFT-D3 Model   
s8 scale factor  : 1.000000000000
sr6 scale factor : 1.703000000000
sr8 scale factor : 1.261000000000
vdW contrib  : 1.000000000000


            DFT-D3 Model   
s8 scale factor  : -0.022322960262
sr6 scale factor :

!! nbf/nmo/basis-name mismatch 
nbf= 562 nbf_file= 562
nmo= 562 nmo_file= 561
basis="ao basis" basis_file="ao basis"

 Either an incorrect movecs file was 
specified, or linear dependence has changed,
or the basis name was changed.

Loading old vectors from job with title :




Load of old vectors failed. Forcing atomic density guess


Superposition of Atomic Density Guess
-------------------------------------

Sum of atomic energies: -3974.52109073

Renormalizing density from     126.00 to    124

Non-variational initial energy
------------------------------

Total energy =   -3937.278650
1-e energy = -7591.505734
2-e energy = 2547.950141
HOMO = -1.065509
LUMO = -1.061512

Time after variat. SCF: 3.1
Time prior to 1st pass: 3.1

Grid_pts file          = /global/cscratch1/sd/florianj/nwchem_scratch/lb_vcwlssssdwsas/opt.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 8 Max. recs in file = 33775025


          Memory utilization after 1st SCF pass: 
Heap Space remaining (MW): 39.55 39551222
Stack Space remaining (MW): 65.53 65530812

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -4337.5900177208 -5.44D+03 1.32D+01 1.18D+02 21.7
1.32D+01 1.13D+02
Grid integrated density: 124.000333981765
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 2 -4168.8924704709 1.69D+02 9.25D+00 2.25D+02 41.1
9.29D+00 2.19D+02
d= 0,ls=0.5,diis 3 -4381.7762629889 -2.13D+02 6.28D-01 1.99D+01 59.4
6.46D-01 1.95D+01
Grid integrated density: 124.000136797201
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -4366.4332165794 1.53D+01 5.04D-01 7.21D+01 77.7
5.10D-01 7.14D+01
Grid integrated density: 124.000140710630
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -4375.9533994232 -9.52D+00 1.15D-01 3.68D+01 96.0
1.11D-01 3.67D+01
Grid integrated density: 124.000141656431
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 6 -4384.0047777809 -8.05D+00 2.40D-02 1.51D+01 114.2
2.34D-02 1.58D+01
Grid integrated density: 124.000141869943
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -4387.6974917497 -3.69D+00 2.95D-02 2.87D+00 132.5
3.05D-02 3.18D+00
Grid integrated density: 124.000139922655
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -4388.8281153052 -1.13D+00 6.20D-02 1.67D-01 150.7
6.28D-02 1.75D-01
Grid integrated density: 124.000139163160
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 9 -4388.9545078479 -1.26D-01 2.80D-02 1.33D-01 169.0
2.70D-02 1.08D-01
Grid integrated density: 124.000137870229
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.5,diis 10 -4389.0015863596 -4.71D-02 3.10D-02 8.64D-02 187.3
2.97D-02 6.89D-02
Grid integrated density: 124.000137013447
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 11 -4389.0409617006 -3.94D-02 7.75D-03 1.10D-02 207.1
6.93D-03 9.13D-03
Grid integrated density: 124.000136874322
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 12 -4389.0493364115 -8.37D-03 2.97D-03 7.17D-03 226.8
2.92D-03 7.48D-03
Grid integrated density: 124.000136634633
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 13 -4389.0535129069 -4.18D-03 2.17D-03 1.38D-03 246.5
2.29D-03 1.43D-03
Grid integrated density: 124.000136486689
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 14 -4389.0555200956 -2.01D-03 1.33D-03 5.51D-04 266.3
1.15D-03 3.33D-04
Grid integrated density: 124.000136386782
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 15 -4389.0566813067 -1.16D-03 1.18D-03 4.29D-04 286.1
9.83D-04 1.60D-04
Grid integrated density: 124.000136411321
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 16 -4389.0575248700 -8.44D-04 1.11D-03 3.50D-04 305.9
7.39D-04 6.45D-05
Grid integrated density: 124.000136447007
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 17 -4389.0582633690 -7.38D-04 9.40D-04 3.35D-04 326.0
4.23D-04 3.84D-05
Grid integrated density: 124.000136484475
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 18 -4389.0589260025 -6.63D-04 8.60D-04 3.45D-04 345.7
1.48D-04 4.03D-05
Grid integrated density: 124.000136512445
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 19 -4389.0595264497 -6.00D-04 8.43D-04 3.90D-04 365.6
1.05D-04 7.92D-05
Grid integrated density: 124.000136533816
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 20 -4389.0600699644 -5.44D-04 8.23D-04 4.58D-04 385.3
4.78D-05 1.40D-04
Grid integrated density: 124.000136550554
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 21 -4389.0605879599 -5.18D-04 8.11D-04 5.64D-04 405.2
1.03D-04 2.41D-04
Grid integrated density: 124.000136564194
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 22 -4389.0610572042 -4.69D-04 8.10D-04 7.13D-04 424.9
5.63D-05 3.81D-04
Grid integrated density: 124.000136574655
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 23 -4389.0615486126 -4.91D-04 8.20D-04 8.71D-04 444.6
1.57D-04 5.28D-04
Grid integrated density: 124.000136580002
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 24 -4389.0620453082 -4.97D-04 9.78D-04 1.02D-03 464.4
2.31D-04 6.67D-04
Grid integrated density: 124.000136593519
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 25 -4389.0626145829 -5.69D-04 8.82D-04 1.18D-03 484.1
1.05D-04 8.13D-04
Grid integrated density: 124.000136601127
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 26 -4389.0631276396 -5.13D-04 9.76D-04 1.42D-03 503.8
2.65D-04 1.03D-03
Grid integrated density: 124.000136618565
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 27 -4389.0637346246 -6.07D-04 8.56D-04 1.62D-03 523.5
2.46D-04 1.22D-03
Grid integrated density: 124.000136617499
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 28 -4389.0641763642 -4.42D-04 8.54D-04 2.03D-03 543.7
1.99D-04 1.60D-03
Grid integrated density: 124.000136621962
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 29 -4389.0646808962 -5.05D-04 8.08D-04 2.37D-03 563.5
4.91D-04 1.92D-03
Grid integrated density: 124.000136613055
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 30 -4389.0649181201 -2.37D-04 7.44D-04 3.05D-03 583.3
6.07D-04 2.58D-03
Grid integrated density: 124.000136596978
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 31 -4389.0649118189 6.30D-06 1.46D-03 4.02D-03 603.1
1.43D-03 3.50D-03
Grid integrated density: 124.000136570467
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 32 -4389.0642381049 6.74D-04 9.43D-04 5.94D-03 622.8
9.74D-04 5.30D-03
Grid integrated density: 124.000136542026
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 33 -4389.0634892896 7.49D-04 4.83D-04 7.61D-03 642.5
6.56D-04 6.83D-03
Grid integrated density: 124.000136531442
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 34 -4389.0630708820 4.18D-04 4.52D-04 8.41D-03 662.3
3.04D-04 7.55D-03
Grid integrated density: 124.000136517079
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 35 -4389.0629003568 1.71D-04 1.87D-03 8.58D-03 682.0
1.35D-03 7.71D-03
Grid integrated density: 124.000136547719
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 36 -4389.0635208489 -6.20D-04 7.94D-04 7.94D-03 701.7
8.92D-04 7.02D-03
Grid integrated density: 124.000136544447
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 37 -4389.0638042974 -2.83D-04 2.19D-03 7.69D-03 721.5
1.72D-03 6.82D-03
Grid integrated density: 124.000136586711
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 38 -4389.0649839657 -1.18D-03 2.54D-03 6.49D-03 741.2
2.26D-03 5.63D-03
Grid integrated density: 124.000136600230
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 39 -4389.0664595094 -1.48D-03 2.39D-03 5.24D-03 761.0
2.07D-03 4.45D-03
Grid integrated density: 124.000136609779
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 40 -4389.0680566323 -1.60D-03 2.66D-03 3.89D-03 780.8
1.92D-03 3.21D-03
Grid integrated density: 124.000136620460
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 41 -4389.0700096408 -1.95D-03 3.98D-03 2.50D-03 801.0
3.13D-03 1.90D-03
Grid integrated density: 124.000136626192
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 42 -4389.0723460502 -2.34D-03 3.39D-03 1.35D-03 820.7
2.22D-03 7.47D-04
Grid integrated density: 124.000136617993
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 43 -4389.0745179233 -2.17D-03 3.01D-03 1.07D-03 840.5
1.89D-03 3.95D-04
Grid integrated density: 124.000136566726
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 44 -4389.0765563714 -2.04D-03 2.54D-03 9.43D-04 860.5
1.28D-03 1.79D-04
Grid integrated density: 124.000136495341
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 45 -4389.0784349673 -1.88D-03 1.97D-03 9.62D-04 880.2
6.94D-04 1.57D-04
Grid integrated density: 124.000136407953
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 46 -4389.0798771759 -1.44D-03 1.71D-03 1.05D-03 900.0
1.73D-04 3.22D-04
Grid integrated density: 124.000136323331
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 47 -4389.0811557580 -1.28D-03 4.20D-03 1.19D-03 919.7
2.95D-03 5.32D-04
Grid integrated density: 124.000136203066
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 48 -4389.0808581019 2.98D-04 1.43D-03 2.62D-03 939.5
1.29D-03 2.21D-03
Grid integrated density: 124.000136160091
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 49 -4389.0807903547 6.77D-05 8.13D-04 3.57D-03 959.2
5.86D-04 3.16D-03
Grid integrated density: 124.000136137742
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 50 -4389.0810479294 -2.58D-04 1.27D-03 4.13D-03 979.0
8.42D-04 3.65D-03
Grid integrated density: 124.000136125886
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 51 -4389.0816699640 -6.22D-04 7.43D-04 4.29D-03 998.7
1.90D-04 3.77D-03
Grid integrated density: 124.000136104405
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 52 -4389.0820386788 -3.69D-04 1.14D-03 4.79D-03 1019.4
6.18D-04 4.22D-03
Grid integrated density: 124.000136085586
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 53 -4389.0826921064 -6.53D-04 7.85D-04 4.96D-03 1039.1
3.07D-04 4.33D-03
Grid integrated density: 124.000136059696
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 54 -4389.0832044023 -5.12D-04 6.35D-04 5.24D-03 1058.8
1.39D-04 4.58D-03
Grid integrated density: 124.000136036544
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 55 -4389.0835790277 -3.75D-04 7.45D-04 5.66D-03 1078.5
4.28D-04 4.97D-03
Grid integrated density: 124.000136000051
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 56 -4389.0835773292 1.70D-06 4.75D-03 6.50D-03 1098.3
3.16D-03 5.74D-03
Grid integrated density: 124.000136019698
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 57 -4389.0859952516 -2.42D-03 2.35D-03 4.18D-03 1118.0
1.43D-03 3.45D-03
Grid integrated density: 124.000135995818
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 58 -4389.0876359654 -1.64D-03 1.95D-03 3.62D-03 1137.8
1.48D-03 2.91D-03
Grid integrated density: 124.000135953047
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 59 -4389.0891136896 -1.48D-03 1.70D-03 3.36D-03 1157.5
9.00D-04 2.67D-03
Grid integrated density: 124.000135917632
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 60 -4389.0906232817 -1.51D-03 1.84D-03 3.20D-03 1177.2
8.34D-04 2.52D-03
Grid integrated density: 124.000135887683
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 61 -4389.0923314986 -1.71D-03 3.13D-03 2.88D-03 1196.9
1.96D-03 2.21D-03
Grid integrated density: 124.000135853117
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 62 -4389.0947175590 -2.39D-03 1.56D-03 1.85D-03 1216.6
8.45D-04 1.27D-03
Grid integrated density: 124.000135817926
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 63 -4389.0963524366 -1.63D-03 2.59D-03 1.60D-03 1236.4
1.46D-03 1.09D-03
Grid integrated density: 124.000135791700
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 64 -4389.0983795874 -2.03D-03 3.09D-03 1.05D-03 1256.1
1.68D-03 5.73D-04
Grid integrated density: 124.000135799768
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 65 -4389.1006051953 -2.23D-03 1.97D-03 7.52D-04 1275.9
8.96D-04 2.74D-04
Grid integrated density: 124.000135744086
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 66 -4389.1024035799 -1.80D-03 2.11D-03 6.59D-04 1295.6
6.30D-04 2.13D-04
Grid integrated density: 124.000135712673
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 67 -4389.1039905977 -1.59D-03 2.00D-03 7.37D-04 1315.3
3.65D-04 3.75D-04
Grid integrated density: 124.000135700606
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 68 -4389.1056414415 -1.65D-03 2.36D-03 7.52D-04 1335.6
7.80D-04 4.29D-04
Grid integrated density: 124.000135700268
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 69 -4389.1074704918 -1.83D-03 1.85D-03 6.64D-04 1355.4
8.87D-04 3.81D-04
Grid integrated density: 124.000135659494
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 70 -4389.1088683117 -1.40D-03 3.46D-03 5.44D-04 1375.2
1.54D-03 3.01D-04
Grid integrated density: 124.000135683612
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 71 -4389.1107919053 -1.92D-03 1.95D-03 6.12D-04 1395.0
7.26D-04 3.73D-04
Grid integrated density: 124.000135655754
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 72 -4389.1123057214 -1.51D-03 1.72D-03 5.98D-04 1414.8
8.40D-04 3.72D-04
Grid integrated density: 124.000135560598
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 73 -4389.1134472000 -1.14D-03 1.52D-03 3.78D-04 1434.6
4.64D-04 2.09D-04
Grid integrated density: 124.000135485811
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 74 -4389.1144933757 -1.05D-03 1.18D-03 3.57D-04 1454.3
3.83D-04 2.15D-04
Grid integrated density: 124.000135402819
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 75 -4389.1153847204 -8.91D-04 1.11D-03 3.00D-04 1474.7
4.16D-04 1.91D-04
Grid integrated density: 124.000135342498
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 76 -4389.1161451147 -7.60D-04 1.31D-03 2.57D-04 1494.5
7.81D-04 1.71D-04
Grid integrated density: 124.000135232857
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 77 -4389.1167808178 -6.36D-04 8.37D-04 2.06D-04 1514.2
3.68D-04 1.39D-04
Grid integrated density: 124.000135142990
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 78 -4389.1173180876 -5.37D-04 1.31D-03 1.75D-04 1534.0
7.70D-04 1.19D-04
Grid integrated density: 124.000135081663
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 79 -4389.1177757507 -4.58D-04 7.77D-04 2.02D-04 1553.7
5.45D-04 1.55D-04
Grid integrated density: 124.000134973765
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 80 -4389.1181809429 -4.05D-04 8.95D-04 1.62D-04 1573.4
4.77D-04 1.26D-04
Grid integrated density: 124.000134887124
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 81 -4389.1185152139 -3.34D-04 6.27D-04 1.92D-04 1593.1
3.79D-04 1.63D-04
Grid integrated density: 124.000134794367
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 82 -4389.1187850584 -2.70D-04 8.25D-04 1.45D-04 1612.9
5.86D-04 1.27D-04
Grid integrated density: 124.000134691741
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 83 -4389.1190197683 -2.35D-04 5.59D-04 7.23D-05 1632.6
4.72D-04 6.06D-05
Grid integrated density: 124.000134618353
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 84 -4389.1191653698 -1.46D-04 5.23D-04 5.26D-05 1654.4
3.17D-04 4.51D-05
Grid integrated density: 124.000134551033
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 85 -4389.1192942616 -1.29D-04 6.08D-04 4.36D-05 1674.2
3.61D-04 3.72D-05
Grid integrated density: 124.000134493091
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 86 -4389.1194148057 -1.21D-04 5.71D-04 4.37D-05 1693.9
3.10D-04 3.76D-05
Grid integrated density: 124.000134435656
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 87 -4389.1195195474 -1.05D-04 6.13D-04 4.47D-05 1713.7
3.01D-04 4.03D-05
Grid integrated density: 124.000134386265
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 88 -4389.1196067541 -8.72D-05 6.54D-04 4.01D-05 1733.5
2.91D-04 3.73D-05
Grid integrated density: 124.000134349261
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 89 -4389.1196974583 -9.07D-05 4.34D-04 3.58D-05 1753.3
2.69D-04 3.21D-05
Grid integrated density: 124.000134299332
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 90 -4389.1197470770 -4.96D-05 6.30D-04 2.47D-05 1773.0
3.78D-04 2.33D-05
Grid integrated density: 124.000134281878
Requested integration accuracy: 0.10E-05


        Total DFT energy =    -4389.119798800650
One electron energy = -8363.814055081742
Coulomb energy = 3072.587202363361
Exchange-Corr. energy = -166.867570505442
Nuclear repulsion energy = 1106.276943983641

   Dispersion correction =       -0.022322960262

            COSMO energy =      -37.279996600205

Numeric. integr. density =      124.000134281878

    Total iterative time =   1789.5s


                                  COSMO solvation results
-----------------------

                gas phase energy =         0.000000000000
sol phase energy = -4389.119798800650
(electrostatic) solvation energy = 4389.119798800650 (******** kcal/mol)


  alpha - beta orbital overlaps 
-----------------------------


  alpha      1      2      3      4      5      6      7      8      9     10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000


  alpha     11     12     13     14     15     16     17     18     19     20
beta 11 12 13 16 14 15 17 18 19 20
overlap 1.000 1.000 1.000 0.890 0.812 0.920 1.000 1.000 1.000 1.000


  alpha     21     22     23     24     25     26     27     28     29     30
beta 21 22 23 24 25 26 29 27 28 30
overlap 0.996 0.996 1.000 1.000 1.000 1.000 0.981 0.826 0.845 1.000


  alpha     31     32     33     34     35     36     37     38     39     40
beta 31 32 33 34 36 37 35 38 39 40
overlap 0.965 0.991 0.973 1.000 0.959 0.920 0.882 0.991 0.986 0.691


  alpha     41     42     43     44     45     46     47     48     49     50
beta 42 41 44 44 45 46 47 48 49 50
overlap 0.684 0.789 0.488 0.618 0.997 1.000 0.996 0.998 1.000 0.983


  alpha     51     52     53     54     55     56     57     58     59     60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.976 0.990 0.986 0.991 0.995 0.998 0.990 0.987 0.996 0.999


  alpha     61     62     63     64     65     66     67     68     69     70
beta 72 76 63 61 62 65 66 64 67 68
overlap 0.610 0.570 0.809 0.868 0.644 0.743 0.738 0.480 0.737 0.854


  alpha     71     72     73     74     75     76     77     78     79     80
beta 69 70 71 75 74 74 77 78 79 86
overlap 0.629 0.772 0.875 0.843 0.628 0.632 0.610 0.841 0.604 0.797


  alpha     81     82     83     84     85     86     87     88     89     90
beta 80 82 81 83 84 90 85 87 88 89
overlap 0.661 0.934 0.967 0.960 0.920 0.418 0.837 0.855 0.866 0.817


  alpha     91     92     93     94     95     96     97     98     99    100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.974 0.991 0.994 0.990 0.963 0.872 0.901 0.978 0.959 0.974


  alpha    101    102    103    104    105    106    107    108    109    110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.991 0.934 0.983 0.931 0.979 0.994 0.992 0.982 0.985 0.968


  alpha    111    112    113    114    115    116    117    118    119    120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.986 0.985 0.980 0.988 0.987 0.988 0.989 0.979 0.990 0.996


  alpha    121    122    123    124    125    126    127    128    129    130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.941 0.919 0.967 0.979 0.964 0.973 0.968 0.993 0.837 0.834


  alpha    131    132    133    134    135    136    137    138    139    140
beta 131 132 133 134 135 136 137 138 139 140
overlap 0.840 0.864 0.975 0.810 0.891 0.794 0.992 0.996 0.993 0.983


  alpha    141    142    143    144    145    146    147    148    149    150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.873 0.886 0.977 0.979 0.990 0.992 0.871 0.852 0.949 0.902


  alpha    151    152    153    154    155    156    157    158    159    160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.951 0.993 0.979 0.850 0.763 0.890 0.986 0.996 0.946 0.964


  alpha    161    162    163    164    165    166    167    168    169    170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.964 0.743 0.760 0.925 0.923 0.984 0.981 0.985 0.990 0.985


  alpha    171    172    173    174    175    176    177    178    179    180
beta 171 172 173 174 175 176 177 178 180 179
overlap 0.985 0.971 0.960 0.990 0.993 0.993 0.989 0.986 0.918 0.924


  alpha    181    182    183    184    185    186    187    188    189    190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.979 0.988 0.967 0.975 0.981 0.977 0.995 0.992 0.993 0.966


  alpha    191    192    193    194    195    196    197    198    199    200
beta 191 192 193 194 195 196 197 198 199 200
overlap 0.951 0.969 0.996 0.992 0.994 0.915 0.930 0.989 0.998 0.998


  alpha    201    202    203    204    205    206    207    208    209    210
beta 201 202 203 204 205 206 207 208 209 210
overlap 0.987 0.989 0.998 0.987 0.988 0.993 0.990 0.998 0.938 0.944


  alpha    211    212    213    214    215    216    217    218    219    220
beta 211 212 213 214 215 216 218 217 219 220
overlap 0.988 0.942 0.922 0.782 0.786 0.933 0.697 0.749 0.961 0.924


  alpha    221    222    223    224    225    226    227    228    229    230
beta 221 222 223 224 225 226 227 228 229 230
overlap 0.905 0.990 0.986 0.996 0.981 0.980 0.982 0.737 0.826 0.912


  alpha    231    232    233    234    235    236    237    238    239    240
beta 231 232 233 234 235 236 237 238 239 240
overlap 0.951 0.942 0.982 0.946 0.940 0.968 0.980 0.977 0.995 0.990


  alpha    241    242    243    244    245    246    247    248    249    250
beta 241 242 243 244 245 246 247 248 249 250
overlap 0.981 0.986 0.981 0.985 0.982 0.984 0.994 0.996 0.978 0.985


  alpha    251    252    253    254    255    256    257    258    259    260
beta 251 252 253 254 255 256 257 258 259 260
overlap 0.927 0.900 0.976 0.936 0.974 0.942 0.910 0.975 0.932 0.984


  alpha    261    262    263    264    265    266    267    268    269    270
beta 261 262 263 264 265 266 267 268 270 269
overlap 0.968 0.983 0.963 0.794 0.801 0.980 0.992 0.991 0.982 0.996


  alpha    271    272    273    274    275    276    277    278    279    280
beta 271 272 273 274 275 276 277 278 279 280
overlap 0.995 0.983 0.982 0.997 0.955 0.913 0.936 0.991 0.994 0.993


  alpha    281    282    283    284    285    286    287    288    289    290
beta 281 282 283 284 285 286 287 288 289 290
overlap 0.992 0.994 0.996 0.995 0.991 0.997 0.997 0.998 0.996 0.997


  alpha    291    292    293    294    295    296    297    298    299    300
beta 291 292 293 295 294 296 297 298 299 300
overlap 0.998 0.998 0.970 0.850 0.875 0.994 0.991 0.991 0.996 0.996


  alpha    301    302    303    304    305    306    307    308    309    310
beta 301 302 303 304 305 306 307 308 309 310
overlap 0.997 0.998 0.985 0.984 0.996 0.993 0.988 0.993 0.998 0.998


  alpha    311    312    313    314    315    316    317    318    319    320
beta 311 312 313 314 315 316 317 318 319 320
overlap 0.999 0.999 0.997 0.996 0.928 0.927 0.998 0.958 0.967 0.969


  alpha    321    322    323    324    325    326    327    328    329    330
beta 321 322 323 324 325 326 327 328 329 330
overlap 0.943 0.860 0.912 0.866 0.950 0.815 0.847 0.940 0.984 0.996


  alpha    331    332    333    334    335    336    337    338    339    340
beta 331 332 333 334 335 336 337 338 339 340
overlap 0.997 0.996 0.999 0.999 0.942 0.940 0.931 0.923 0.973 0.976


  alpha    341    342    343    344    345    346    347    348    349    350
beta 341 342 343 344 346 345 347 348 349 350
overlap 0.989 0.994 0.993 0.997 0.707 0.740 0.964 0.992 0.993 0.995


  alpha    351    352    353    354    355    356    357    358    359    360
beta 351 352 353 354 355 356 357 358 359 360
overlap 0.999 0.990 0.987 0.992 0.995 0.994 0.997 0.998 0.998 0.993


  alpha    361    362    363    364    365    366    367    368    369    370
beta 361 362 363 364 365 366 367 368 369 370
overlap 0.993 0.998 0.999 0.999 1.000 0.985 0.981 0.980 0.997 0.998


  alpha    371    372    373    374    375    376    377    378    379    380
beta 371 372 373 374 375 376 377 378 379 380
overlap 0.998 0.996 0.936 0.945 0.983 0.998 0.999 0.997 0.996 0.999


  alpha    381    382    383    384    385    386    387    388    389    390
beta 381 382 383 384 385 386 387 388 389 390
overlap 0.997 0.997 0.996 0.996 0.996 0.997 0.998 0.998 0.992 0.994


  alpha    391    392    393    394    395    396    397    398    399    400
beta 391 393 392 394 395 395 397 398 399 400
overlap 0.984 0.805 0.809 0.790 0.561 0.767 0.809 0.997 0.967 0.976


  alpha    401    402    403    404    405    406    407    408    409    410
beta 401 402 403 404 405 406 407 408 409 410
overlap 0.930 0.924 0.901 0.931 0.983 0.862 0.902 0.931 0.962 0.933


  alpha    411    412    413    414    415    416    417    418    419    420
beta 411 412 413 414 415 416 417 418 419 421
overlap 0.919 0.889 0.863 0.984 0.993 0.995 0.970 0.988 0.987 0.943


  alpha    421    422    423    424    425    426    427    428    429    430
beta 420 422 423 424 425 426 427 428 430 429
overlap 0.958 0.981 0.981 0.981 0.989 0.992 0.980 0.989 0.825 0.859


  alpha    431    432    433    434    435    436    437    438    439    440
beta 431 432 433 434 435 436 437 438 439 440
overlap 0.969 0.983 0.950 0.864 0.806 0.932 0.988 0.831 0.847 0.925


  alpha    441    442    443    444    445    446    447    448    449    450
beta 441 442 443 444 445 446 447 448 449 450
overlap 0.937 0.998 0.983 0.942 0.888 0.955 0.962 0.997 0.997 0.862


  alpha    451    452    453    454    455    456    457    458    459    460
beta 451 452 453 454 455 456 457 458 459 460
overlap 0.864 0.956 0.958 0.999 0.999 0.999 1.000 0.999 0.999 0.999


  alpha    461    462    463    464    465    466    467    468    469    470
beta 461 462 463 464 465 466 467 468 469 470
overlap 0.998 0.999 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.999


  alpha    471    472    473    474    475    476    477    478    479    480
beta 471 472 473 474 475 476 477 478 479 480
overlap 1.000 0.999 0.999 0.998 0.999 0.999 0.999 0.999 1.000 1.000


  alpha    481    482    483    484    485    486    487    488    489    490
beta 481 482 483 484 485 486 487 488 489 490
overlap 1.000 1.000 1.000 1.000 0.998 0.997 0.998 0.999 1.000 1.000


  alpha    491    492    493    494    495    496    497    498    499    500
beta 491 492 493 494 495 496 497 498 499 500
overlap 0.999 0.999 1.000 0.999 0.999 0.995 0.994 0.961 0.959 0.999


  alpha    501    502    503    504    505    506    507    508    509    510
beta 501 502 503 504 505 506 507 508 509 510
overlap 0.999 0.995 0.996 0.997 0.995 0.996 0.995 1.000 1.000 0.994


  alpha    511    512    513    514    515    516    517    518    519    520
beta 511 512 513 514 515 516 517 518 519 520
overlap 0.992 1.000 0.999 1.000 0.981 0.973 0.987 0.998 0.993 0.989


  alpha    521    522    523    524    525    526    527    528    529    530
beta 521 522 523 524 525 526 527 528 529 530
overlap 0.995 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000


  alpha    531    532    533    534    535    536    537    538    539    540
beta 531 532 533 534 535 536 537 538 539 540
overlap 1.000 1.000 0.999 1.000 0.999 0.999 0.999 0.998 0.992 0.986


  alpha    541    542    543    544    545    546    547    548    549    550
beta 541 542 543 544 545 546 547 548 549 550
overlap 0.955 0.967 0.992 0.995 0.994 0.998 0.999 0.998 1.000 1.000


  alpha    551    552    553    554    555    556    557    558    559    560
beta 551 552 553 554 555 556 557 558 559 560
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000


  alpha    561    562
beta 561 562
overlap 1.000 1.000

    --------------------------
Expectation value of S2:
--------------------------
<S2> = 2.8647 (Exact = 2.0000)


center of mass
--------------
x = 1.09757336 y = 1.46375919 z = 1.21990762

moments of inertia (a.u.)
------------------
2570.611009195418 -616.151731793091 -538.314574738755
-616.151731793091 2211.934603951495 -694.562274997761
-538.314574738755 -694.562274997761 2428.064996781451

Multipole analysis of the density
---------------------------------

L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -63.000000 -61.000000 126.000000

1 1 0 0 0.399013 -58.992767 -57.907687 117.299467
1 0 1 0 -0.324668 -78.961231 -77.372406 156.008970
1 0 0 1 -0.254489 -65.568524 -64.564716 129.878751

2 2 0 0 -41.411227 -345.542578 -339.770486 643.901837
2 1 1 0 -9.717916 -212.227965 -209.296859 411.806908
2 1 0 1 3.254621 -182.740049 -180.082837 366.077506
2 0 2 0 -35.324874 -470.949041 -463.881988 899.506155
2 0 1 1 4.495947 -239.115908 -234.967671 478.579526
2 0 0 2 -32.057749 -391.997255 -387.082117 747.021623


General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms  : 17
No. of electrons : 124
Alpha electrons : 63
Beta electrons : 61
Charge  : 2
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 600
This is a Direct SCF calculation.
AO basis - number of functions: 562
number of shells: 178
Convergence on energy requested: 5.00D-05
Convergence on density requested: 1.00D-03
Convergence on gradient requested: 1.00D-03

XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local

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
I 1.40 123 15.0 590
V 1.35 112 15.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 930
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 600 iters 600 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
--------------------------



 charge          =   2.00
wavefunction = open shell



                        DFT ENERGY GRADIENTS

   atom               coordinates                        gradient
x y z x y z
1 O 3.063755 -0.796231 -2.103662 0.028527 -0.115165 -0.104405
2 O -1.001015 2.835545 -2.509771 -0.125151 0.071824 -0.167871
3 O 0.835956 -2.778947 2.517636 0.045477 -0.049851 -0.011017
4 O -1.927920 -2.545297 -2.204219 0.056900 -0.068045 -0.061994
5 O -3.224358 0.578314 2.008638 -0.140011 -0.005753 0.127515
6 I 2.630730 3.453563 2.897884 0.922975 1.206480 0.989329
7 V 0.013494 0.093269 0.040979 -0.804788 -0.538464 -0.657969
8 H -1.894676 4.322370 -1.926452 0.082755 -0.001863 0.026709
9 H -1.734439 2.384157 -4.123665 -0.002948 -0.054862 0.012040
10 H 2.873483 -0.970196 -3.915309 -0.011547 -0.070096 0.007671
11 H 1.381751 -4.402403 1.873778 -0.041970 -0.015399 -0.005518
12 H -4.596763 1.640505 1.425011 -0.003023 -0.101474 -0.041872
13 H -1.414698 -4.279321 -1.903779 0.013549 -0.013260 -0.023161
14 H -1.905037 -2.360379 -4.026527 0.001754 -0.047617 -0.035921
15 H 4.244979 -2.072301 -1.531045 -0.024097 -0.025192 -0.049653
16 H 1.868202 -2.365320 3.969062 0.000344 -0.164293 0.049688
17 H -3.233723 0.580732 3.838334 0.001248 -0.006976 -0.053569

----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 1.26 | 68.73 |
----------------------------------------
| WALL | 1.26 | 68.74 |
----------------------------------------

@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -4389.11995325 0.0D+00 1.20648 0.30849 0.00000 0.00000 1945.2
                                                                   

Restricting large step in mode    1 eval= 2.9D-02 step= 1.9D+00 new= 3.0D-01
Restricting large step in mode 2 eval= 5.3D-02 step= 1.6D+00 new= 3.0D-01
Restricting large step in mode 3 eval= 5.3D-02 step= 8.5D-01 new= 3.0D-01
Restricting large step in mode 4 eval= 6.0D-02 step= 1.1D+00 new= 3.0D-01
Restricting large step in mode 6 eval= 6.7D-02 step= 4.6D-01 new= 3.0D-01
Restricting large step in mode 7 eval= 7.0D-02 step=-1.1D+00 new=-3.0D-01
Restricting large step in mode 8 eval= 8.5D-02 step=-4.3D-01 new=-3.0D-01
Restricting large step in mode 9 eval= 8.8D-02 step=-1.5D+00 new=-3.0D-01
Restricting large step in mode 11 eval= 9.7D-02 step=-3.7D-01 new=-3.0D-01
Restricting large step in mode 14 eval= 1.2D-01 step=-4.3D-01 new=-3.0D-01
Restricting large step in mode 17 eval= 1.4D-01 step= 6.0D-01 new= 3.0D-01
Restricting large step in mode 18 eval= 1.4D-01 step= 1.0D+00 new= 3.0D-01
Restricting large step in mode 19 eval= 1.5D-01 step= 1.3D+00 new= 3.0D-01
Restricting large step in mode 22 eval= 1.7D-01 step=-4.3D-01 new=-3.0D-01
Restricting large step in mode 23 eval= 1.8D-01 step=-8.4D-01 new=-3.0D-01
Restricting large step in mode 26 eval= 2.0D-01 step=-3.7D-01 new=-3.0D-01
Restricting large step in mode 27 eval= 2.0D-01 step= 8.2D-01 new= 3.0D-01
Restricting large step in mode 28 eval= 2.2D-01 step= 3.2D-01 new= 3.0D-01
Restricting large step in mode 29 eval= 2.2D-01 step= 7.1D-01 new= 3.0D-01
Restricting large step in mode 31 eval= 2.7D-01 step= 3.7D-01 new= 3.0D-01
Restricting large step in mode 32 eval= 3.4D-01 step= 3.1D+00 new= 3.0D-01
Restricting large step in mode 33 eval= 6.0D-01 step= 6.9D-01 new= 3.0D-01
Restricting large step in mode 35 eval= 6.7D-01 step=-1.7D+00 new=-3.0D-01
Restricting large step in mode 37 eval= 7.6D-01 step= 6.4D-01 new= 3.0D-01
Restricting large step in mode 43 eval= 8.6D-01 step=-1.5D+00 new=-3.0D-01
Restricting overall step due to large component. alpha= 0.28

NWChem DFT Module
-----------------




Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
V Def2-TZVPPD 19 83 6s6p4d2f1g
O Def2-TZVPPD 14 46 6s4p3d1f
H Def2-TZVPPD 7 18 3s3p1d
I Def2-TZVPPD 19 69 7s6p4d2f



solvent parameters
solvname_short: h2o
solvname_long: water
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 = 2
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.720
2 8.000 1.720
3 8.000 1.720
4 8.000 1.720
5 8.000 1.720
6 53.000 2.320
7 23.000 2.223
8 1.000 1.300
9 1.000 1.300
10 1.000 1.300
11 1.000 1.300
12 1.000 1.300
13 1.000 1.300
14 1.000 1.300
15 1.000 1.300
16 1.000 1.300
17 1.000 1.300

solvent accessible surface
--------------------------

---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 3.13889591 -0.70489779 -2.13339798 1.720
2 -0.94787555 2.83038471 -2.49912469 1.720
3 0.80036559 -2.83369265 2.52098546 1.720
4 -2.00286009 -2.63041716 -2.17211538 1.720
5 -3.23650556 0.57967826 1.93946134 1.720
6 2.59114883 3.15356329 2.81500931 2.320
7 0.09064486 0.02976998 0.09048734 2.223
8 -2.02644944 4.32130058 -1.98162930 1.300
9 -1.72206640 2.35648380 -4.08481816 1.300
10 2.92074956 -0.95721002 -3.91910975 1.300
11 1.38730444 -4.34769105 1.85212457 1.300
12 -4.61445522 1.76001140 1.39361812 1.300
13 -1.44084745 -4.26552738 -1.84928638 1.300
14 -1.93164623 -2.26857949 -4.00055614 1.300
15 4.29124815 -2.00983536 -1.47265117 1.300
16 1.95190395 -2.27515378 3.94757241 1.300
17 -3.26983402 0.57987382 3.88032179 1.300
number of segments per atom = 32
number of points per atom = 32
atom ( nspa, nppa )
----------------------
1 ( 15, 0 ) 0
2 ( 15, 0 ) 0
3 ( 15, 0 ) 0
4 ( 14, 0 ) 0
5 ( 16, 0 ) 0
6 ( 27, 0 ) 0
7 ( 9, 0 ) 0
8 ( 18, 0 ) 0
9 ( 19, 0 ) 0
10 ( 17, 0 ) 0
11 ( 19, 0 ) 0
12 ( 18, 0 ) 0
13 ( 18, 0 ) 0
14 ( 17, 0 ) 0
15 ( 17, 0 ) 0
16 ( 15, 0 ) 0
17 ( 16, 0 ) 0
number of -cosmo- surface points = 285
molecular surface = 198.963 angstrom**2
molecular volume = 111.933 angstrom**3
G(cav/disp) = 1.855 kcal/mol
...... end of -cosmo- initialization ......


 Caching 1-el integrals 

General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms  : 17
No. of electrons : 124
Alpha electrons : 63
Beta electrons : 61
Charge  : 2
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 600
This is a Direct SCF calculation.
AO basis - number of functions: 562
number of shells: 178
Convergence on energy requested: 5.00D-05
Convergence on density requested: 1.00D-03
Convergence on gradient requested: 1.00D-03

XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local

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
I 1.40 123 15.0 590
V 1.35 112 15.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 930
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 600 iters 600 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

     Dispersion Parameters
---------------------

            DFT-D3 Model   
s8 scale factor  : 1.000000000000
sr6 scale factor : 1.703000000000
sr8 scale factor : 1.261000000000
vdW contrib  : 1.000000000000


            DFT-D3 Model   
s8 scale factor  : -0.022393029270
sr6 scale factor :

!! nbf/nmo/basis-name mismatch 
nbf= 562 nbf_file= 562
nmo= 562 nmo_file= 561
basis="ao basis" basis_file="ao basis"

 Either an incorrect movecs file was 
specified, or linear dependence has changed,
or the basis name was changed.

Loading old vectors from job with title :




Load of old vectors failed. Forcing atomic density guess


Superposition of Atomic Density Guess
-------------------------------------

Sum of atomic energies: -3974.52109073

Renormalizing density from     126.00 to    124

Non-variational initial energy
------------------------------

Total energy =   -3937.358889
1-e energy = -7635.500736
2-e energy = 2569.422615
HOMO = -1.072145
LUMO = -1.048994

Time after variat. SCF: 1947.3
Time prior to 1st pass: 1947.3

Grid_pts file          = /global/cscratch1/sd/florianj/nwchem_scratch/lb_vcwlssssdwsas/opt.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 8 Max. recs in file = 33775025


          Memory utilization after 1st SCF pass: 
Heap Space remaining (MW): 39.55 39550910
Stack Space remaining (MW): 65.53 65530812

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -4336.6194787846 -5.47D+03 1.33D+01 1.20D+02 1965.9
1.33D+01 1.16D+02
Grid integrated density: 124.000267239607
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 2 -4171.8325433609 1.65D+02 9.39D+00 2.16D+02 1984.4
9.42D+00 2.14D+02
d= 0,ls=0.5,diis 3 -4377.2709351668 -2.05D+02 7.50D-01 3.02D+01 2002.7
7.63D-01 2.73D+01
d= 0,ls=0.5,diis 4 -4379.4658206485 -2.19D+00 5.01D-01 3.90D+01 2021.0
5.16D-01 4.02D+01
Grid integrated density: 124.000126730914
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -4388.3023322881 -8.84D+00 1.38D-01 2.99D+00 2039.3
1.32D-01 3.30D+00
Grid integrated density: 124.000124026043
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 6 -4389.4330203800 -1.13D+00 3.49D-02 3.38D-01 2057.6
3.11D-02 3.88D-01
d= 0,ls=0.5,diis 7 -4389.6006346346 -1.68D-01 1.54D-02 3.31D-02 2076.9
1.19D-02 3.31D-02
Resetting Diis
d= 0,ls=0.5,diis 8 -4389.6243510716 -2.37D-02 9.84D-03 3.03D-02 2095.1
8.78D-03 2.25D-02
d= 0,ls=0.5,diis 9 -4389.6336942276 -9.34D-03 2.37D-02 2.19D-02 2114.8
2.35D-02 1.46D-02
d= 0,ls=0.5,diis 10 -4389.6368909919 -3.20D-03 9.81D-03 3.07D-02 2134.6
9.79D-03 2.52D-02
d= 0,ls=0.5,diis 11 -4389.6435199322 -6.63D-03 4.01D-03 7.07D-03 2154.3
4.20D-03 5.63D-03
d= 0,ls=0.5,diis 12 -4389.6468520538 -3.33D-03 1.72D-03 1.18D-03 2174.0
1.36D-03 9.06D-04
d= 0,ls=0.5,diis 13 -4389.6484467591 -1.59D-03 1.43D-03 4.65D-04 2193.8
5.08D-04 2.56D-04
d= 0,ls=0.5,diis 14 -4389.6495480501 -1.10D-03 9.91D-04 3.50D-04 2213.5
3.36D-04 1.64D-04
d= 0,ls=0.5,diis 15 -4389.6504359222 -8.88D-04 1.05D-03 2.89D-04 2233.2
7.00D-04 1.39D-04
d= 0,ls=0.5,diis 16 -4389.6513133701 -8.77D-04 7.78D-04 2.67D-04 2252.9
5.18D-04 1.64D-04
d= 0,ls=0.5,diis 17 -4389.6520997375 -7.86D-04 8.71D-04 2.32D-04 2272.7
6.73D-04 1.54D-04
d= 0,ls=0.5,diis 18 -4389.6529628794 -8.63D-04 5.09D-04 2.21D-04 2292.5
2.24D-04 1.53D-04
d= 0,ls=0.5,diis 19 -4389.6536787851 -7.16D-04 5.14D-04 1.93D-04 2312.2
3.24D-04 1.27D-04
d= 0,ls=0.5,diis 20 -4389.6543453022 -6.67D-04 4.13D-04 1.82D-04 2331.9
3.73D-04 1.17D-04
d= 0,ls=0.5,diis 21 -4389.6549867057 -6.41D-04 4.13D-04 1.77D-04 2351.6
1.97D-04 1.14D-04
d= 0,ls=0.5,diis 22 -4389.6555670946 -5.80D-04 3.95D-04 1.72D-04 2371.4
2.19D-04 1.12D-04
d= 0,ls=0.5,diis 23 -4389.6560921834 -5.25D-04 4.59D-04 1.72D-04 2391.7
2.67D-04 1.12D-04
d= 0,ls=0.5,diis 24 -4389.6566047892 -5.13D-04 4.68D-04 1.76D-04 2411.4
2.24D-04 1.08D-04
d= 0,ls=0.5,diis 25 -4389.6571058085 -5.01D-04 4.13D-04 1.78D-04 2431.1
1.47D-04 1.09D-04
d= 0,ls=0.5,diis 26 -4389.6575464142 -4.41D-04 3.88D-04 1.81D-04 2450.9
1.55D-04 1.16D-04
d= 0,ls=0.5,diis 27 -4389.6578969398 -3.51D-04 4.14D-04 1.87D-04 2470.6
2.01D-04 1.32D-04
d= 0,ls=0.5,diis 28 -4389.6582609508 -3.64D-04 3.64D-04 1.88D-04 2490.3
1.36D-04 1.37D-04
d= 0,ls=0.5,diis 29 -4389.6585770150 -3.16D-04 3.71D-04 1.95D-04 2510.0
2.59D-04 1.52D-04
d= 0,ls=0.5,diis 30 -4389.6589130351 -3.36D-04 3.51D-04 1.93D-04 2529.8
1.99D-04 1.52D-04
d= 0,ls=0.5,diis 31 -4389.6592134259 -3.00D-04 3.97D-04 1.99D-04 2549.5
3.33D-04 1.55D-04
d= 0,ls=0.5,diis 32 -4389.6595437275 -3.30D-04 3.37D-04 1.97D-04 2569.2
1.49D-04 1.45D-04
d= 0,ls=0.5,diis 33 -4389.6598389041 -2.95D-04 3.59D-04 2.04D-04 2590.8
2.95D-04 1.50D-04
d= 0,ls=0.5,diis 34 -4389.6601443959 -3.05D-04 7.68D-04 1.92D-04 2610.5
7.97D-04 1.39D-04
d= 0,ls=0.5,diis 35 -4389.6607272639 -5.83D-04 8.74D-04 1.63D-04 2630.2
8.29D-04 1.03D-04
d= 0,ls=0.5,diis 36 -4389.6614454330 -7.18D-04 6.79D-04 1.82D-04 2649.9
6.16D-04 1.14D-04
d= 0,ls=0.5,diis 37 -4389.6621296852 -6.84D-04 7.29D-04 1.89D-04 2669.9
3.32D-04 1.18D-04
d= 0,ls=0.5,diis 38 -4389.6627295377 -6.00D-04 7.74D-04 1.59D-04 2690.4
4.15D-04 1.00D-04
d= 0,ls=0.5,diis 39 -4389.6633330280 -6.03D-04 8.00D-04 1.51D-04 2710.1
8.25D-04 1.05D-04
d= 0,ls=0.5,diis 40 -4389.6639810926 -6.48D-04 8.10D-04 1.80D-04 2729.9
7.13D-04 1.34D-04
d= 0,ls=0.5,diis 41 -4389.6646026246 -6.22D-04 7.51D-04 1.96D-04 2749.7
5.53D-04 1.44D-04
d= 0,ls=0.5,diis 42 -4389.6651883118 -5.86D-04 5.30D-04 1.74D-04 2769.4
4.09D-04 1.22D-04
d= 0,ls=0.5,diis 43 -4389.6655903874 -4.02D-04 4.79D-04 1.13D-04 2789.2
3.98D-04 7.59D-05
d= 0,ls=0.5,diis 44 -4389.6659509206 -3.61D-04 7.99D-04 9.31D-05 2808.9
9.07D-04 6.79D-05
d= 0,ls=0.5,diis 45 -4389.6664031362 -4.52D-04 6.58D-04 1.13D-04 2828.6
5.38D-04 8.33D-05
d= 0,ls=0.5,diis 46 -4389.6668197423 -4.17D-04 8.70D-04 1.03D-04 2848.3
6.54D-04 7.90D-05
d= 0,ls=0.5,diis 47 -4389.6672641964 -4.44D-04 5.58D-04 1.15D-04 2868.0
4.94D-04 9.07D-05
d= 0,ls=0.5,diis 48 -4389.6676585493 -3.94D-04 7.41D-04 9.64D-05 2887.7
6.46D-04 7.58D-05
d= 0,ls=0.5,diis 49 -4389.6680682352 -4.10D-04 7.16D-04 9.16D-05 2907.4
6.34D-04 7.85D-05
d= 0,ls=0.5,diis 50 -4389.6684486824 -3.80D-04 6.79D-04 8.54D-05 2927.1
6.69D-04 7.95D-05
d= 0,ls=0.5,diis 51 -4389.6688365659 -3.88D-04 6.03D-04 8.82D-05 2946.9
5.97D-04 8.47D-05
d= 0,ls=0.5,diis 52 -4389.6691984604 -3.62D-04 6.10D-04 7.64D-05 2966.6
7.83D-04 7.55D-05
d= 0,ls=0.5,diis 53 -4389.6695739316 -3.75D-04 4.99D-04 8.17D-05 2986.3
5.58D-04 8.15D-05
d= 0,ls=0.5,diis 54 -4389.6698946816 -3.21D-04 9.50D-04 6.84D-05 3009.7
1.04D-03 6.91D-05
d= 0,ls=0.5,diis 55 -4389.6703366563 -4.42D-04 1.40D-03 1.11D-04 3029.4
1.53D-03 1.04D-04
d= 0,ls=0.5,diis 56 -4389.6708950387 -5.58D-04 9.80D-04 2.21D-04 3049.1
1.08D-03 2.10D-04
d= 0,ls=0.5,diis 57 -4389.6714042153 -5.09D-04 6.46D-04 2.02D-04 3068.9
8.57D-04 1.94D-04
d= 0,ls=0.5,diis 58 -4389.6717402501 -3.36D-04 8.69D-04 7.24D-05 3088.6
1.21D-03 7.91D-05
d= 0,ls=0.5,diis 59 -4389.6721217176 -3.81D-04 1.61D-03 1.24D-04 3108.3
2.09D-03 1.26D-04
d= 0,ls=0.5,diis 60 -4389.6725961608 -4.74D-04 7.29D-04 3.80D-04 3128.1
1.19D-03 3.45D-04
d= 0,ls=0.5,diis 61 -4389.6729984355 -4.02D-04 5.72D-04 2.90D-04 3149.3
1.01D-03 2.66D-04
d= 0,ls=0.5,diis 62 -4389.6733201223 -3.22D-04 4.67D-04 1.59D-04 3169.0
9.83D-04 1.55D-04
d= 0,ls=0.5,diis 63 -4389.6735371462 -2.17D-04 6.49D-04 9.68D-05 3188.7
1.07D-03 1.08D-04
d= 0,ls=0.5,diis 64 -4389.6737177236 -1.81D-04 2.86D-04 3.64D-05 3208.5
8.55D-04 5.82D-05
d= 0,ls=0.5,diis 65 -4389.6738636103 -1.46D-04 3.98D-04 3.24D-05 3228.2
8.06D-04 5.66D-05
d= 0,ls=0.5,diis 66 -4389.6740088167 -1.45D-04 2.78D-04 1.88D-05 3247.9
8.84D-04 4.81D-05
d= 0,ls=0.5,diis 67 -4389.6741574816 -1.49D-04 2.59D-04 2.29D-05 3267.6
8.00D-04 5.31D-05
d= 0,ls=0.5,diis 68 -4389.6742871918 -1.30D-04 2.79D-04 1.82D-05 3287.3
9.99D-04 5.00D-05
d= 0,ls=0.5,diis 69 -4389.6744542753 -1.67D-04 1.71D-04 2.30D-05 3307.0
7.83D-04 5.64D-05
d= 0,ls=0.5,diis 70 -4389.6745641354 -1.10D-04 3.20D-04 1.52D-05 3326.7
1.06D-03 4.93D-05
d= 0,ls=0.5,diis 71 -4389.6746864179 -1.22D-04 2.61D-04 2.22D-05 3346.4
1.05D-03 5.73D-05
d= 0,ls=0.5,diis 72 -4389.6748314855 -1.45D-04 1.75D-04 2.32D-05 3366.1
9.53D-04 5.91D-05
d= 0,ls=0.5,diis 73 -4389.6749709034 -1.39D-04 1.28D-04 1.83D-05 3385.9
8.62D-04 5.46D-05
d= 0,ls=0.5,diis 74 -4389.6751008710 -1.30D-04 3.49D-04 1.27D-05 3405.6
1.11D-03 4.87D-05
d= 0,ls=0.5,diis 75 -4389.6752073570 -1.06D-04 1.88D-04 1.56D-05 3425.4
9.69D-04 5.23D-05
d= 0,ls=0.5,diis 76 -4389.6753394339 -1.32D-04 9.82D-05 1.20D-05 3445.0
8.02D-04 4.87D-05
d= 0,ls=0.5,diis 77 -4389.6754198916 -8.05D-05 2.72D-04 6.19D-06 3464.8
9.97D-04 4.22D-05
d= 0,ls=0.5,diis 78 -4389.6755545768 -1.35D-04 1.42D-04 6.36D-06 3484.5
8.13D-04 4.31D-05
d= 0,ls=0.5,diis 79 -4389.6756613936 -1.07D-04 1.53D-04 3.89D-06 3504.7
9.00D-04 4.00D-05
d= 0,ls=0.5,diis 80 -4389.6757604889 -9.91D-05 3.71D-04 4.76D-06 3524.5
1.33D-03 4.08D-05
d= 0,ls=0.5,diis 81 -4389.6758893721 -1.29D-04 2.51D-04 1.29D-05 3544.2
1.17D-03 5.13D-05
d= 0,ls=0.5,diis 82 -4389.6760366917 -1.47D-04 2.15D-04 1.49D-05 3563.9
1.18D-03 5.34D-05
d= 0,ls=0.5,diis 83 -4389.6761639442 -1.27D-04 1.24D-04 1.51D-05 3583.7
9.89D-04 5.33D-05
d= 0,ls=0.5,diis 84 -4389.6762775480 -1.14D-04 2.08D-04 9.62D-06 3603.4
1.13D-03 4.56D-05
d= 0,ls=0.5,diis 85 -4389.6763948149 -1.17D-04 1.58D-04 1.19D-05 3623.1
8.46D-04 4.75D-05
d= 0,ls=0.5,diis 86 -4389.6764857141 -9.09D-05 4.38D-04 4.77D-06 3642.8
1.42D-03 3.65D-05
d= 0,ls=0.5,diis 87 -4389.6766337774 -1.48D-04 3.11D-04 1.51D-05 3662.5
1.29D-03 4.99D-05
d= 0,ls=0.5,diis 88 -4389.6767520371 -1.18D-04 1.83D-04 1.99D-05 3682.4
1.08D-03 5.52D-05
d= 0,ls=0.5,diis 89 -4389.6768607547 -1.09D-04 5.15D-04 1.70D-05 3702.1
1.76D-03 4.98D-05
d= 0,ls=0.5,diis 90 -4389.6769900558 -1.29D-04 2.97D-04 3.67D-05 3721.8
1.46D-03 7.49D-05
d= 0,ls=0.5,diis 91 -4389.6771354929 -1.45D-04 4.89D-04 4.29D-05 3741.5
1.84D-03 8.15D-05
d= 0,ls=0.5,diis 92 -4389.6772872867 -1.52D-04 5.96D-04 6.40D-05 3761.2
1.20D-03 1.07D-04
d= 0,ls=0.5,diis 93 -4389.6774017998 -1.15D-04 1.18D-03 1.82D-05 3780.9
2.79D-03 4.65D-05
d= 0,ls=0.5,diis 94 -4389.6775467867 -1.45D-04 6.97D-04 1.01D-04 3800.7
1.35D-03 1.50D-04
d= 0,ls=0.5,diis 95 -4389.6776744327 -1.28D-04 1.91D-04 2.90D-05 3820.4
1.01D-03 5.67D-05
d= 0,ls=0.5,diis 96 -4389.6777509097 -7.65D-05 2.42D-04 1.40D-05 3840.1
1.06D-03 3.60D-05
d= 0,ls=0.5,diis 97 -4389.6778491510 -9.82D-05 6.76D-04 1.61D-05 3859.9
1.86D-03 3.81D-05
d= 0,ls=0.5,diis 98 -4389.6779425384 -9.34D-05 2.76D-04 5.06D-05 3879.6
1.17D-03 8.04D-05
d= 0,ls=0.5,diis 99 -4389.6780732930 -1.31D-04 1.11D-03 4.50D-05 3900.0
2.81D-03 7.25D-05
d= 0,ls=0.5,diis 100 -4389.6781656486 -9.24D-05 3.98D-04 1.48D-04 3919.8
1.49D-03 1.96D-04
d= 0,ls=0.5,diis 101 -4389.6783213419 -1.56D-04 1.99D-04 1.20D-04 3939.5
1.21D-03 1.61D-04
d= 0,ls=0.5,diis 102 -4389.6784340538 -1.13D-04 7.71D-04 9.49D-05 3959.2
1.57D-03 1.28D-04
d= 0,ls=0.5,diis 103 -4389.6785248268 -9.08D-05 3.71D-04 2.77D-05 3978.9
1.13D-03 4.38D-05
d= 0,ls=0.5,diis 104 -4389.6785834933 -5.87D-05 4.87D-04 3.70D-05 3998.7
1.45D-03 5.35D-05
d= 0,ls=0.5,diis 105 -4389.6786692205 -8.57D-05 1.92D-04 6.41D-05 4018.4
1.01D-03 8.41D-05
d= 0,ls=0.5,diis 106 -4389.6787369800 -6.78D-05 4.47D-04 5.55D-05 4038.1
9.91D-04 7.31D-05
d= 0,ls=0.5,diis 107 -4389.6787866791 -4.97D-05 1.17D-04 5.44D-05 4057.8
7.92D-04 6.93D-05


        Total DFT energy =    -4389.678848997541
One electron energy = -8408.747386614779
Coulomb energy = 3094.865230856214
Exchange-Corr. energy = -166.877993139559
Nuclear repulsion energy = 1128.719232502505

   Dispersion correction =       -0.022393029270

            COSMO energy =      -37.615539572651

Numeric. integr. density =      124.000113082635

    Total iterative time =   2130.1s


                                  COSMO solvation results
-----------------------

                gas phase energy =         0.000000000000
sol phase energy = -4389.678848997541
(electrostatic) solvation energy = 4389.678848997541 (******** kcal/mol)


  alpha - beta orbital overlaps 
-----------------------------


  alpha      1      2      3      4      5      6      7      8      9     10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000


  alpha     11     12     13     14     15     16     17     18     19     20
beta 11 12 13 15 16 14 17 18 19 20
overlap 1.000 1.000 1.000 0.940 0.930 0.900 1.000 1.000 1.000 1.000


  alpha     21     22     23     24     25     26     27     28     29     30
beta 21 22 23 24 25 26 28 29 27 30
overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.859 0.910 0.933 0.999


  alpha     31     32     33     34     35     36     37     38     39     40
beta 31 32 33 34 37 36 35 38 39 40
overlap 0.984 0.980 0.994 1.000 0.997 0.867 0.863 0.955 0.983 0.852


  alpha     41     42     43     44     45     46     47     48     49     50
beta 41 43 44 42 45 46 47 48 49 50
overlap 0.952 0.914 0.893 0.795 0.921 0.993 0.993 0.999 1.000 0.950


  alpha     51     52     53     54     55     56     57     58     59     60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.881 0.968 0.919 0.998 0.998 0.994 0.995 0.996 0.990 0.991


  alpha     61     62     63     64     65     66     67     68     69     70
beta 62 63 77 61 64 65 68 67 66 67
overlap 0.684 0.591 0.500 0.927 0.968 0.750 0.582 0.719 0.784 0.517


  alpha     71     72     73     74     75     76     77     78     79     80
beta 68 69 70 74 72 73 76 78 86 79
overlap 0.521 0.983 0.757 0.795 0.828 0.794 0.714 0.854 0.849 0.893


  alpha     81     82     83     84     85     86     87     88     89     90
beta 82 80 81 83 84 85 87 88 89 90
overlap 0.789 0.781 0.754 0.764 0.841 0.962 0.967 0.981 0.985 0.991


  alpha     91     92     93     94     95     96     97     98     99    100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.987 0.992 0.989 0.984 0.981 0.958 0.948 0.983 0.984 0.988


  alpha    101    102    103    104    105    106    107    108    109    110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.912 0.913 0.952 0.928 0.951 0.990 0.970 0.970 0.977 0.933


  alpha    111    112    113    114    115    116    117    118    119    120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.897 0.975 0.978 0.933 0.937 0.976 0.985 0.989 0.973 0.965


  alpha    121    122    123    124    125    126    127    128    129    130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.983 0.969 0.982 0.994 0.957 0.911 0.906 0.988 0.976 0.968


  alpha    131    132    133    134    135    136    137    138    139    140
beta 131 132 133 134 135 136 137 138 139 140
overlap 0.889 0.894 0.967 0.906 0.958 0.923 0.974 0.781 0.788 0.971


  alpha    141    142    143    144    145    146    147    148    149    150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.938 0.935 0.920 0.868 0.820 0.765 0.933 0.935 0.990 0.922


  alpha    151    152    153    154    155    156    157    158    159    160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.918 0.992 0.989 0.784 0.876 0.892 0.969 0.986 0.980 0.983


  alpha    161    162    163    164    165    166    167    168    169    170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.903 0.957 0.922 0.949 0.963 0.986 0.965 0.968 0.981 0.978


  alpha    171    172    173    174    175    176    177    178    179    180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.987 0.936 0.941 0.984 0.990 0.994 0.988 0.988 0.979 0.892


  alpha    181    182    183    184    185    186    187    188    189    190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.882 0.991 0.974 0.982 0.996 0.994 0.993 0.997 0.999 0.970


  alpha    191    192    193    194    195    196    197    198    199    200
beta 192 191 193 194 195 196 197 198 199 200
overlap 0.790 0.786 0.961 0.985 0.989 0.953 0.954 0.983 0.983 0.989


  alpha    201    202    203    204    205    206    207    208    209    210
beta 201 202 203 204 205 206 207 208 210 209
overlap 0.934 0.742 0.724 0.945 0.985 0.981 0.992 0.997 0.757 0.775


  alpha    211    212    213    214    215    216    217    218    219    220
beta 211 212 213 214 215 216 217 218 219 220
overlap 0.984 0.927 0.906 0.947 0.991 0.930 0.921 0.918 0.932 0.974


  alpha    221    222    223    224    225    226    227    228    229    230
beta 221 222 223 224 225 226 227 228 229 230
overlap 0.929 0.995 0.902 0.885 0.991 0.957 0.927 0.964 0.976 0.988


  alpha    231    232    233    234    235    236    237    238    239    240
beta 231 232 233 234 235 236 237 239 238 240
overlap 0.979 0.963 0.961 0.995 0.974 0.982 0.983 0.726 0.717 0.971


  alpha    241    242    243    244    245    246    247    248    249    250
beta 241 242 243 244 245 246 247 248 249 250
overlap 0.970 0.949 0.978 0.974 0.980 0.981 0.995 0.983 0.982 0.940


  alpha    251    252    253    254    255    256    257    258    259    260
beta 251 252 253 257 254 255 256 259 258 260
overlap 0.976 0.907 0.906 0.825 0.973 0.898 0.877 0.783 0.903 0.925


  alpha    261    262    263    264    265    266    267    268    269    270
beta 261 262 263 264 265 266 267 268 269 270
overlap 0.977 0.975 0.946 0.915 0.954 0.917 0.921 0.994 0.983 0.982


  alpha    271    272    273    274    275    276    277    278    279    280
beta 271 272 273 274 275 276 277 278 279 280
overlap 0.976 0.990 0.995 0.986 0.985 0.971 0.947 0.970 0.972 0.970


  alpha    281    282    283    284    285    286    287    288    289    290
beta 281 282 283 284 285 286 287 288 289 290
overlap 0.983 0.998 0.997 0.991 0.942 0.948 0.993 0.956 0.963 0.982


  alpha    291    292    293    294    295    296    297    298    299    300
beta 291 292 293 294 295 296 297 298 299 300
overlap 0.995 0.992 0.971 0.967 0.996 0.867 0.867 0.992 0.993 0.971


  alpha    301    302    303    304    305    306    307    308    309    310
beta 301 302 303 304 305 306 307 308 309 310
overlap 0.966 0.989 0.996 0.956 0.960 0.996 0.987 0.996 0.948 0.949


  alpha    311    312    313    314    315    316    317    318    319    320
beta 311 312 313 314 315 316 318 317 319 320
overlap 0.999 0.997 0.998 0.995 0.981 0.991 0.926 0.988 0.907 0.806


  alpha    321    322    323    324    325    326    327    328    329    330
beta 322 321 323 324 325 326 325 328 329 330
overlap 0.658 0.836 0.925 0.863 0.662 0.798 0.703 0.913 0.904 0.942


  alpha    331    332    333    334    335    336    337    338    339    340
beta 331 332 333 334 335 336 337 338 339 340
overlap 0.935 0.962 0.997 0.998 0.990 0.900 0.890 0.974 0.988 0.984


  alpha    341    342    343    344    345    346    347    348    349    350
beta 341 342 343 344 345 347 346 348 349 350
overlap 0.993 0.943 0.942 0.999 0.994 0.869 0.896 0.973 0.989 0.988


  alpha    351    352    353    354    355    356    357    358    359    360
beta 351 352 353 354 355 356 357 358 359 360
overlap 0.992 0.997 0.993 0.959 0.959 0.994 0.995 0.958 0.961 0.999


  alpha    361    362    363    364    365    366    367    368    369    370
beta 361 362 363 364 365 366 367 368 369 370
overlap 0.996 0.997 0.997 0.999 0.998 0.994 0.990 0.985 0.990 0.991


  alpha    371    372    373    374    375    376    377    378    379    380
beta 371 372 373 374 375 376 377 378 379 380
overlap 0.996 0.997 0.829 0.758 0.910 0.998 0.998 0.959 0.960 0.992


  alpha    381    382    383    384    385    386    387    388    389    390
beta 381 382 383 384 385 386 387 388 389 390
overlap 0.989 0.986 0.978 0.992 0.997 0.985 0.975 0.944 0.951 0.976


  alpha    391    392    393    394    395    396    397    398    399    400
beta 391 392 393 394 395 396 397 398 399 400
overlap 0.969 0.906 0.802 0.758 0.842 0.964 0.936 0.736 0.819 0.668


  alpha    401    402    403    404    405    406    407    408    409    410
beta 400 402 403 404 405 406 407 409 408 410
overlap 0.609 0.656 0.902 0.920 0.905 0.929 0.843 0.638 0.985 0.751


  alpha    411    412    413    414    415    416    417    418    419    420
beta 411 411 413 414 415 416 418 417 419 420
overlap 0.629 0.700 0.880 0.981 0.987 0.993 0.703 0.708 0.990 0.983


  alpha    421    422    423    424    425    426    427    428    429    430
beta 421 422 423 424 425 426 427 428 429 430
overlap 0.996 0.994 0.959 0.952 0.971 0.972 0.980 0.867 0.798 0.835


  alpha    431    432    433    434    435    436    437    438    439    440
beta 431 432 433 434 435 436 437 437 439 440
overlap 0.933 0.944 0.834 0.763 0.841 0.961 0.626 0.715 0.681 0.713


  alpha    441    442    443    444    445    446    447    448    449    450
beta 441 442 443 444 446 445 447 448 449 450
overlap 0.606 0.776 0.911 0.919 0.851 0.865 0.978 0.998 0.997 0.995


  alpha    451    452    453    454    455    456    457    458    459    460
beta 451 452 453 454 455 456 457 458 459 460
overlap 0.997 0.998 0.999 0.998 0.978 0.975 0.995 1.000 1.000 1.000


  alpha    461    462    463    464    465    466    467    468    469    470
beta 461 462 463 464 465 466 467 468 469 470
overlap 0.998 0.998 1.000 0.999 0.999 1.000 1.000 0.999 0.998 0.998


  alpha    471    472    473    474    475    476    477    478    479    480
beta 471 472 473 474 475 476 477 478 479 480
overlap 1.000 0.999 0.999 1.000 1.000 0.923 0.924 0.989 0.988 0.998


  alpha    481    482    483    484    485    486    487    488    489    490
beta 481 482 483 484 485 486 487 488 489 490
overlap 0.998 1.000 1.000 0.996 0.995 0.995 0.998 0.999 0.990 0.989


  alpha    491    492    493    494    495    496    497    498    499    500
beta 491 492 493 494 495 496 497 498 499 500
overlap 0.996 0.997 0.986 0.987 0.998 0.999 0.999 0.999 0.999 0.999


  alpha    501    502    503    504    505    506    507    508    509    510
beta 501 502 503 504 505 506 507 508 509 510
overlap 0.987 0.996 0.988 0.979 0.998 0.998 0.977 0.969 0.993 0.977


  alpha    511    512    513    514    515    516    517    518    519    520
beta 511 512 513 514 515 516 517 518 519 520
overlap 0.961 0.981 0.997 0.957 0.882 0.878 0.966 0.955 0.960 0.991


  alpha    521    522    523    524    525    526    527    528    529    530
beta 521 522 523 524 525 526 527 528 529 530
overlap 0.985 0.940 0.938 0.999 0.999 1.000 1.000 1.000 1.000 0.994


  alpha    531    532    533    534    535    536    537    538    539    540
beta 531 532 533 534 535 536 537 538 539 540
overlap 0.995 1.000 0.999 0.999 1.000 0.999 1.000 0.999 0.998 0.990


  alpha    541    542    543    544    545    546    547    548    549    550
beta 541 542 543 544 545 546 547 548 549 550
overlap 0.980 0.946 0.880 0.931 0.980 0.997 1.000 1.000 1.000 1.000


  alpha    551    552    553    554    555    556    557    558    559    560
beta 551 552 553 554 555 556 557 558 559 560
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999


  alpha    561    562
beta 561 562
overlap 0.999 1.000

    --------------------------
Expectation value of S2:
--------------------------
<S2> = 2.9815 (Exact = 2.0000)


center of mass
--------------
x = 1.09366748 y = 1.30801680 z = 1.18723625

moments of inertia (a.u.)
------------------
2397.638054257010 -559.063603330833 -505.221946800898
-559.063603330833 2156.763219594900 -609.770189553781
-505.221946800898 -609.770189553781 2289.014996327027

Multipole analysis of the density
---------------------------------

L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -63.000000 -61.000000 126.000000

1 1 0 0 0.225912 -57.699158 -59.052720 116.977790
1 0 1 0 -0.608608 -68.704949 -70.549338 138.645679
1 0 0 1 -0.531787 -62.657258 -64.163288 126.288758

2 2 0 0 -41.920123 -339.781128 -342.742295 640.603300
2 1 1 0 -11.769050 -187.369512 -193.176146 368.776608
2 1 0 1 2.399961 -169.964630 -175.351050 347.715641
2 0 2 0 -37.547665 -414.788213 -420.242098 797.482646
2 0 1 1 3.025077 -203.825533 -209.859622 416.710232
2 0 0 2 -33.394863 -373.959272 -378.244200 718.808609

Line search:
step= 0.28 grad=-2.2D+00 hess= 7.1D-01 energy= -4389.678849 mode=restrict
new step= 1.13 predicted energy= -4390.669781

         --------
Step 1
--------


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 1.78032065 -0.22802157 -1.17615244
2 O 8.0000 -0.41723408 1.48958266 -1.30557816
3 O 8.0000 0.36703513 -1.58643622 1.33936577
4 O 8.0000 -1.17883792 -1.52708834 -1.09846891
5 O 8.0000 -1.73197001 0.30891806 0.91649870
6 I 53.0000 1.30834072 1.19253442 1.35807242
7 V 23.0000 0.17044718 -0.08505356 0.12648044
8 H 1.0000 -1.28154528 2.28503663 -1.13622934
9 H 1.0000 -0.89163584 1.20306512 -2.09992227
10 H 1.0000 1.62063088 -0.48591763 -2.07993751
11 H 1.0000 0.74294688 -2.21384219 0.94572746
12 H 1.0000 -2.46995204 1.12107821 0.68763439
13 H 1.0000 -0.80397717 -2.23532179 -0.89209096
14 H 1.0000 -1.06442604 -1.05474633 -2.07577360
15 H 1.0000 2.34428419 -0.96439353 -0.68659102
16 H 1.0000 1.16578229 -1.06081827 2.05485046
17 H 1.0000 -1.78764953 0.30549434 2.12003456

Atomic Mass
-----------

O 15.994910
I 126.900400
V 50.944000
H 1.007825


Effective nuclear repulsion energy (a.u.)    1208.5209065573

           Nuclear Dipole moment (a.u.) 
----------------------------
X Y Z
---------------- ---------------- ----------------
116.0127572944 86.5558065896 115.5187800919


NWChem DFT Module
-----------------




Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
V Def2-TZVPPD 19 83 6s6p4d2f1g
O Def2-TZVPPD 14 46 6s4p3d1f
H Def2-TZVPPD 7 18 3s3p1d
I Def2-TZVPPD 19 69 7s6p4d2f



solvent parameters
solvname_short: h2o
solvname_long: water
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 = 2
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.720
2 8.000 1.720
3 8.000 1.720
4 8.000 1.720
5 8.000 1.720
6 53.000 2.320
7 23.000 2.223
8 1.000 1.300
9 1.000 1.300
10 1.000 1.300
11 1.000 1.300
12 1.000 1.300
13 1.000 1.300
14 1.000 1.300
15 1.000 1.300
16 1.000 1.300
17 1.000 1.300

solvent accessible surface
--------------------------

---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 3.36431820 -0.43089829 -2.22260582 1.720
2 -0.78845808 2.81490307 -2.46718497 1.720
3 0.69359583 -2.99792975 2.53103431 1.720
4 -2.22768066 -2.88577853 -2.07580524 1.720
5 -3.27294873 0.58377048 1.73193141 1.720
6 2.47240546 2.25356329 2.56638475 2.320
7 0.32209846 -0.16072793 0.23901337 2.223
8 -2.42176942 4.31809310 -2.14716211 1.300
9 -1.68494742 2.27346342 -3.96827769 1.300
10 3.06254828 -0.91825116 -3.93051198 1.300
11 1.40396603 -4.18355513 1.78716576 1.300
12 -4.66753256 2.11853063 1.29944057 1.300
13 -1.51929656 -4.22414568 -1.68580746 1.300
14 -2.01147356 -1.99318155 -3.92264332 1.300
15 4.43005476 -1.82243952 -1.29746889 1.300
16 2.20300909 -2.00465586 3.88310432 1.300
17 -3.37816778 0.57730059 4.00628441 1.300
number of segments per atom = 32
number of points per atom = 32
atom ( nspa, nppa )
----------------------
1 ( 14, 0 ) 0
2 ( 13, 0 ) 0
3 ( 17, 0 ) 0
4 ( 17, 0 ) 0
5 ( 15, 0 ) 0
6 ( 22, 0 ) 0
7 ( 2, 0 ) 0
8 ( 20, 0 ) 0
9 ( 15, 0 ) 0
10 ( 19, 0 ) 0
11 ( 14, 0 ) 0
12 ( 20, 0 ) 0
13 ( 14, 0 ) 0
14 ( 16, 0 ) 0
15 ( 17, 0 ) 0
16 ( 13, 0 ) 0
17 ( 19, 0 ) 0
number of -cosmo- surface points = 267
molecular surface = 185.056 angstrom**2
molecular volume = 103.413 angstrom**3
G(cav/disp) = 1.785 kcal/mol
...... end of -cosmo- initialization ......


 Caching 1-el integrals 

General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms  : 17
No. of electrons : 124
Alpha electrons : 63
Beta electrons : 61
Charge  : 2
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 600
This is a Direct SCF calculation.
AO basis - number of functions: 562
number of shells: 178
Convergence on energy requested: 5.00D-05
Convergence on density requested: 1.00D-03
Convergence on gradient requested: 1.00D-03

XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local

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 16.0 434
I 1.40 123 14.0 590
V 1.35 112 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 930
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 600 iters 600 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

     Dispersion Parameters
---------------------

            DFT-D3 Model   
s8 scale factor  : 1.000000000000
sr6 scale factor : 1.703000000000
sr8 scale factor : 1.261000000000
vdW contrib  : 1.000000000000


            DFT-D3 Model   
s8 scale factor  : -0.021651396402
sr6 scale factor :

WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.82780E-06
Largest S eigenvalue : 7.82780E-06


!! The overlap matrix has   1 vectors deemed linearly dependent with
eigenvalues:
7.83D-06


!! nbf/nmo/basis-name mismatch 
nbf= 562 nbf_file= 562
nmo= 561 nmo_file= 562
basis="ao basis" basis_file="ao basis"

 Either an incorrect movecs file was 
specified, or linear dependence has changed,
or the basis name was changed.

Loading old vectors from job with title :




Load of old vectors failed. Forcing atomic density guess


Superposition of Atomic Density Guess
-------------------------------------

Sum of atomic energies: -3974.52109073

Renormalizing density from     126.00 to    124

Non-variational initial energy
------------------------------

Total energy =   -3937.950686
1-e energy = -7790.439460
2-e energy = 2643.967868
HOMO = -1.060732
LUMO = -1.039989

Time after variat. SCF: 4094.0
Time prior to 1st pass: 4094.0

Grid_pts file          = /global/cscratch1/sd/florianj/nwchem_scratch/lb_vcwlssssdwsas/opt.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 8 Max. recs in file = 33775025


          Memory utilization after 1st SCF pass: 
Heap Space remaining (MW): 39.55 39551486
Stack Space remaining (MW): 65.53 65530812

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -4324.7011851550 -5.53D+03 1.33D+01 1.30D+02 4119.1
1.33D+01 1.31D+02
Grid integrated density: 124.000248143943
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -4172.1048731952 1.53D+02 9.65D+00 1.97D+02 4144.1
9.66D+00 1.92D+02
d= 0,ls=0.0,diis 3 -4342.3853885094 -1.70D+02 8.59D-01 6.86D+01 4169.0
9.32D-01 6.48D+01
d= 0,ls=0.0,diis 4 -4372.9470625120 -3.06D+01 9.84D-01 1.97D+01 4193.9
9.55D-01 2.02D+01
d= 0,ls=0.0,diis 5 -4370.4439099209 2.50D+00 1.27D-01 2.03D+01 4218.8
1.46D-01 1.93D+01
d= 0,ls=0.0,diis 6 -4375.3335593524 -4.89D+00 2.43D-02 1.47D+01 4243.8
2.59D-02 1.48D+01
d= 0,ls=0.5,diis 7 -4379.5674217610 -4.23D+00 3.69D-02 2.04D+00 4268.7
3.72D-02 1.73D+00
d= 0,ls=0.5,diis 8 -4380.1583913027 -5.91D-01 3.91D-02 2.47D-01 4293.7
3.68D-02 2.47D-01
Resetting Diis
d= 0,ls=0.5,diis 9 -4380.1937057597 -3.53D-02 6.06D-03 1.95D-01 4318.6
5.13D-03 1.80D-01
d= 0,ls=0.5,diis 10 -4380.2057063071 -1.20D-02 2.96D-02 1.71D-01 4343.7
3.43D-02 1.46D-01
d= 0,ls=0.5,diis 11 -4380.1871866368 1.85D-02 1.62D-02 3.08D-01 4368.8
1.54D-02 2.38D-01
d= 0,ls=0.5,diis 12 -4380.2306122627 -4.34D-02 3.98D-03 9.56D-02 4393.9
3.85D-03 7.35D-02
d= 0,ls=0.5,diis 13 -4380.2468881354 -1.63D-02 1.24D-03 4.23D-02 4419.0
1.14D-03 3.69D-02
d= 0,ls=0.5,diis 14 -4380.2510699332 -4.18D-03 7.82D-04 3.12D-02 4444.1
8.81D-04 2.99D-02
d= 0,ls=0.5,diis 15 -4380.2521376804 -1.07D-03 9.91D-04 2.92D-02 4469.2
9.21D-04 2.88D-02
d= 0,ls=0.5,diis 16 -4380.2524818068 -3.44D-04 7.72D-04 2.88D-02 4494.3
7.11D-04 2.87D-02
d= 0,ls=0.5,diis 17 -4380.2526859950 -2.04D-04 3.92D-04 2.87D-02 4519.4
3.43D-04 2.86D-02
d= 0,ls=0.5,diis 18 -4380.2528247532 -1.39D-04 2.76D-04 2.87D-02 4544.5
2.04D-04 2.86D-02
d= 0,ls=0.5,diis 19 -4380.2529437654 -1.19D-04 2.57D-04 2.86D-02 4569.6
1.78D-04 2.86D-02
d= 0,ls=0.5,diis 20 -4380.2530486893 -1.05D-04 1.36D-04 2.86D-02 4594.7
8.24D-05 2.86D-02
d= 0,ls=0.5,diis 21 -4380.2531374468 -8.88D-05 1.38D-04 2.86D-02 4619.8
8.20D-05 2.86D-02
d= 0,ls=0.5,diis 22 -4380.2532122688 -7.48D-05 9.35D-05 2.86D-02 4644.9
5.21D-05 2.86D-02
d= 0,ls=0.5,diis 23 -4380.2532871612 -7.49D-05 7.01D-05 2.86D-02 4670.1
3.61D-05 2.86D-02
d= 0,ls=0.5,diis 24 -4380.2533431183 -5.60D-05 5.54D-05 2.86D-02 4695.2
3.35D-05 2.86D-02
d= 0,ls=0.5,diis 25 -4380.2533969240 -5.38D-05 5.44D-05 2.86D-02 4720.3
2.72D-05 2.86D-02
d= 0,ls=0.5,diis 26 -4380.2534221625 -2.52D-05 4.89D-05 2.86D-02 4745.4
2.79D-05 2.86D-02
d= 0,ls=0.5,diis 27 -4380.2534597327 -3.76D-05 2.79D-05 2.86D-02 4770.9
1.84D-05 2.86D-02

Forum Vet
ECP missing
An ECP section is needed for iodine


ecp
 i library def2-ecp 
end

Clicked A Few Times
Thanks that solved it!


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