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
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