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

Materials Studio DMol^3 version 2017

compiled on May 19 2016 09:59:33
===============================================================

===============================================================
Density Functional Theory Electronic Structure Program
Copyright (c) 2016, Dassault Systemes, all rights reserved.
Cite work using this program as:
B. Delley, J. Chem. Phys. 92, 508 (1990).
B. Delley, J. Chem. Phys. 113, 7756 (2000).
DMol^3 is available as part of Materials Studio.
===============================================================

DATE: May 21 18:39:50 2017

Job started on host KALYAN

This run uses 1 processors

Message: License checkout of MS_dmol successful

Basis set is read from file:

C:\Program Files (x86)\BIOVIA\Materials Studio 17.1 x64
Server\share\Resources\Quantum\DMol3\BASFILE_v3.5

no INCOOR file: try ZMAT

no ZMAT file: try CAR

Geometry is read from file: graphene__3_.car

INCOOR, atomic coordinates in au (for archive):

______________________________________________________________________>8

$coordinates
C -16.23416772240185
C -14.80955036244354
C -11.89741089281239
C -10.40747358842990
C -11.83354409486600
C -14.74495790966514
C -7.49268689973601
C -6.07153504615736
C -7.56407298029471
C -10.47384529205429
C -11.96366911649325
C -14.87038615306901
C -16.29561711276929
C -6.14999360626283
C -7.64393282901366
C -10.55188113932287
C -3.16107452070950
C -1.74684518557125
C -3.24299586787875
C -6.00083510625738
C -3.07970103537951
4.28665091335033 -3.13580375370163
1.75182734078540 -3.25805071309394
1.71634419711107 -3.29266783307971
4.21448620893634 -3.21284232068446
6.74741640820486 -3.08042272934555
6.78573387650502 -3.04086730146090
4.18079746037317 -3.26160615909879
1.63956531251289 -3.36685245630007
-0.85963836067749 -3.41128052599048
-0.81722517745279 -3.39784541605963
-3.31084716469805 -3.51065697290984
-3.27820235753811 -3.49033552523498
-0.74719226741123 -3.34928288450021
-3.40420476587916 -3.46280479695971
-5.89843411299072 -3.60513418012823
-5.84415570225459 -3.66699705957935
1.59205053960347 -3.38466462169123
-0.95659589012672 -3.40954628653105
-3.45351349548328 -3.41947150797447
6.68489920352405 -3.19284343981050
6.64144574874425 -3.25482064958191
C -1.66660518064774 4.09010931844157 -3.34844191669034
C 1.16270344497609 -1.00876380559357 -3.40157472631662
C 2.65880776852229 1.48528291271609 -3.41910718200565
C 1.24577269872106 4.03192132135559 -3.38926884868792
C -1.83620612938156 -5.99937735829647 -3.33619614558050
C 1.07365623538677 -6.04397055414541 -3.24834921065728
C 2.57544105865717 -3.55207348056115 -3.33493560376882
C -6.23248338682993 -8.44262521669423 -3.73636970309229
C -3.33941962717643 -8.49772647087696 -3.30099926895794
C -10.34627497794733 9.24448177124713 -2.98739869317139
C -7.43973589877049 9.21550822762680 -3.05166821632146
C 2.74924140780856 6.52075362199252 -3.37305438437448
C 1.35016350556720 9.06405773171667 -3.28276266918938
C -1.55547885320990 9.13098035475718 -3.20766945808922
C 5.56999703094546 1.43404436833696 -3.44374560885758
C 7.06300988160392 3.92997019062107 -3.47385925448474
C 5.65534661909519 6.47178202519828 -3.43224795008500
C 6.98887612036221 -1.11038408685758 -3.40130303661217
C 5.48805980062813 -3.60332906082130 -3.32050376346252
C 6.89753451869549 -6.14675341003933 -3.19471707869700
C 9.81023965138598 -6.20100112406428 -3.15876608040809
C 11.32346237461970 -3.71042380685982 -3.28241978594291
C 9.90555741445395 -1.15801473966271 -3.40088630097901
C 2.48198979886985 -8.58168337433627 -3.06363082708928
C 5.39221103207795 -8.63592756969118 -3.05098723083560
C 0.97906708457219 -11.05657366301686 -2.78501526506024
C -1.93099007505483 -10.99518129513524 -2.75155582720343
O -11.73244975083874 11.73213744147124 -2.82519611103404
O -16.13740179795361 9.27225014203125 -2.89966393617040
O -2.88269733251332 11.65135901200075 -3.09109668862558
C -19.14484390339510 4.31878536217569 -3.10659488248695
C -19.20502947516575 -0.71475689481827 -3.31021469415100
C -12.05174409033716 -8.32066083182885 -3.92601650940181
C -7.72964138008945 -10.85719058519970 -4.42705837701959
C -3.39932823690676 -13.40122166311551 -2.03200541341226
C 14.24327956717066 -3.79201802542930 -3.24863651138924
C 11.38624100779209 1.35145671885385 -3.48974990099857
C 9.96712415681375 3.88852063165982 -3.52176441079651
O -20.55063261616934 6.79974027709963 -3.00794776591691
O 15.76941596631583 -1.38859995669337 -3.39154287329714
C -20.62879629774110 1.81911006436712 -3.18921670010813
C 6.79597636973674 -11.17722376981847 -2.84338535993508
C 5.29360383030312 -13.65634691273821 -2.58595104451161
C 9.70400508978230 -11.23526095353160 -2.83578603986247
C 11.21040215626761 -8.74972140807088 -2.97935363016959
C 15.63070229440803 -6.34005597468560 -3.05717964980815
C 14.11833969702763 -8.81539985999714 -2.91245613103791
C -1.99993465591621 -15.93205449504213 -1.71772929455109
C 0.89028509804451 -16.03910174092478 -2.01030774056153
C 2.38744669123230 -13.58748377907282 -2.47749263808622
C -10.63864760443686 -10.82126440090454 -4.37210117099018
O 2.25492984324865 -18.53612267650586 -1.77550427120547
O 6.67301304540607 -16.14400789687219 -2.36003751581057
O 11.08152007932236 -13.72774233610288 -2.65267788058722
O 15.48999447766846 -11.30797228012450 -2.69523892543258
O -6.39468636580976 -13.19283464691484 -5.37751304652366
H -15.96688812661923 -5.13062375625644 -3.57178019465838
H -6.36102300571709 11.07294459854317 -2.98397189594167
H 2.46863148362926 10.90495092990879 -3.25903657187499
H 6.76497286341568 8.31852083037587 -3.44041220378268
H -20.30448151717723 -2.56637637691710 -3.36912360285641
H -14.20551392157570 -8.28925773535976 -3.87363059890863
H -5.53364248731174 -13.31480639226348 -1.75678190788786
H 13.53457369634709 1.34062234639225 -3.52071657466773
H 11.06966097263386 5.73881896465070 -3.56734079713321
H -22.78245377153343 1.84513477351735 -3.15802279254162
H 17.78417267775508 -6.39273957940443 -3.02391944010753
H -3.10493709378764 -17.72633471463923 -1.26974141608292
H -11.74495596211340 -12.63672659843121 -4.72144556116248
C 8.10946527631533 8.86928873770767 2.48604619048345
O 5.75369013037626 10.04836716033426 1.38947228072884
C -6.65095698599574 -9.22432452565472 2.21231458782994
O -9.08442708772825 -8.09177145880221 1.24321116551000
C 14.76013620312918 -10.90005001780020 8.04156181549608
O 11.99708481663889 -11.51761918429160 7.68579552556952
Fe -5.87352717684342 0.75092722983905 3.31215644821566
Fe 5.12575883020244 0.15679529901630 3.49377902008474
Fe -13.09470776627783 6.09121768136429 4.04908672609074
Fe -0.12752028738725 6.85591070052936 3.88185988942062
Fe 12.03883788073362 -5.16011033973272 3.93466523407587
Fe -13.54318402178630 -2.42005869463644 3.48864604015937
Fe -0.97181642652855 -5.21594097528737 5.80851916951069
Fe 4.58819825466301 -10.90077941240020 3.83014323488324
$end
______________________________________________________________________>8

N_atoms = 104 N_atom_types = 4

INPUT_DMOL keywords (for archive):

______________________________________________________________________>8

#Warning: no global confinement specs in BASFILE

<--
# Task parameters
<--
Calculate optimize
<--
Opt_energy_convergence 2.0000e-005
<--
Opt_gradient_convergence 4.0000e-003 A
<--
Opt_displacement_convergence 5.0000e-003 A
<--
Opt_iterations 50
<--
Opt_max_displacement 0.3000 A
<--
Initial_hessian improved
<--
Symmetry on
<--
Max_memory 2048
<--
File_usage smart
<--
Scf_density_convergence 1.000000e-005
<--
Scf_charge_mixing 2.000000e-001
<--
Scf_spin_mixing 5.000000e-001
<--
Scf_diis 6 pulay
<--
Scf_iterations 50
<--

<--
# Electronic parameters
<--
Spin_polarization unrestricted
<--
Charge 0
<--
Basis dnd
<--
Pseudopotential none
<--
Functional pwc
<--
Aux_density hexadecapole
<--
Integration_grid medium
<--
Occupation fermi
<--
Cutoff_Global 4.3000 angstrom
<--

<--
# Calculated properties
<--
______________________________________________________________________>8

Publications of specific relevance to this calculation:

Density functional:
local functional PWC: Perdew Wang: Phys. Rev. B 45, 13244 (1992)

Spin unrestricted calculation

The Generation and Use of Delocalized Internal Coordinates in Geometry

optimization;
Baker Kessi Delley: J. Chem. Phys., 105, 192 (1996)
Andzelm Fitzgerald King-Smith: Chem. Phys. Lett., 335, 321 (2001)

Calculation is Spin_unrestricted

Warning: molecule has been put into center of geometry coordinate system
Translated by -1.68429461377821 -2.37357126159552 -2.24192612032468

Symmetry group of the molecule: c1

** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES **

Searching for a Minimum

Input Coordinates (Angstroms)

----------------------------------------------------------------------
ATOM X Y Z
1 C -7.699461 3.524438 -0.473020
2 C -6.945586 2.183067 -0.537710
3 C -5.404548 2.164290 -0.556029
4 C -4.616108 3.486250 -0.513787
5 C -5.370752 4.826619 -0.443713
6 C -6.911405 4.846896 -0.422781
7 C -3.073669 3.468423 -0.539591
8 C -2.321628 2.123660 -0.595285
9 C -3.111445 0.801139 -0.618796
10 C -4.651230 0.823583 -0.611686
11 C -5.439611 -0.495985 -0.671383
12 C -6.977779 -0.478710 -0.660630
13 C -7.731979 0.860643 -0.585988
14 C -2.363146 -0.545388 -0.646061
15 C -3.153705 -1.865277 -0.721379
16 C -4.692525 -1.836554 -0.754115
17 C -0.781478 2.098517 -0.604711
18 C -0.033100 0.749831 -0.617878
19 C -0.824829 -0.571481 -0.623130
20 C -2.284215 4.793536 -0.503204
21 C -0.738417 4.770542 -0.536001
22 C 0.009361 3.420432 -0.585543
23 C 1.506566 0.722225 -0.613660
24 C 2.298271 2.042018 -0.622937
25 C 1.550525 3.389641 -0.607148
26 C -0.080388 -1.918694 -0.579063
27 C 1.459445 -1.942292 -0.532576
28 C 2.254155 -0.623637 -0.578396
29 C -2.406798 -3.211605 -0.790825
30 C -0.875854 -3.240763 -0.560437
31 C -4.583723 6.148009 -0.394487
32 C -3.045648 6.132677 -0.428497
33 C 2.346126 4.706674 -0.598567
34 C 1.605766 6.052533 -0.550787
35 C 0.068166 6.087947 -0.511049
36 C 3.838806 2.014903 -0.635975
37 C 4.628874 3.335690 -0.651911
38 C 3.883971 4.680759 -0.629891
39 C 4.589644 0.668450 -0.613516
40 C 3.795447 -0.650760 -0.570759
41 C 4.541308 -1.996682 -0.504195
42 C 6.082646 -2.025389 -0.485171
43 C 6.883409 -0.707432 -0.550606
44 C 6.133086 0.643245 -0.613295
45 C 2.204703 -3.285191 -0.434827
46 C 3.744726 -3.313896 -0.428137
47 C 1.409390 -4.594847 -0.287390
48 C -0.130546 -4.562360 -0.269684
49 O -5.317255 7.464420 -0.308653
50 O -7.648255 6.162703 -0.348060
51 O -0.634167 7.421673 -0.449362
 52 C -9.239725 3.541443 -0.457563
53 C -9.271574 0.877807 -0.565314
54 C -5.486218 -3.147064 -0.891182
55 C -3.199060 -4.489338 -1.156322
56 C -0.907557 -5.835581 0.111085
57 C 8.428509 -0.750610 -0.532728
58 C 6.916630 1.971200 -0.660320
59 C 6.165665 3.313756 -0.677261
60 O -9.983636 4.854307 -0.405361
61 O 9.236106 0.521224 -0.608351
62 C -10.024999 2.218671 -0.501285
63 C 4.487566 -4.658692 -0.318279
64 C 3.692545 -5.970588 -0.182050
65 C 6.026429 -4.689404 -0.314257
66 C 6.823580 -3.374113 -0.390230
67 C 9.162702 -2.098973 -0.431414
68 C 8.362394 -3.408869 -0.354829
69 C -0.167030 -7.174840 0.277393
70 C 1.362409 -7.231487 0.122567
71 C 2.154673 -5.934147 -0.124656
72 C -4.738440 -4.470327 -1.127240
73 O 2.084548 -8.552854 0.246820
74 O 4.422497 -7.287001 -0.062502
75 O 6.755378 -6.008369 -0.217360
76 O 9.088242 -4.727881 -0.239883
77 O -2.492632 -5.725308 -1.659281
78 H -7.558023 -1.458969 -0.703728
79 H -2.474818 7.115590 -0.392674
80 H 2.197634 7.026691 -0.538232
81 H 4.471160 5.658011 -0.634212
82 H -9.853379 -0.102028 -0.596487
83 H -6.625944 -3.130446 -0.863461
84 H -2.036987 -5.789852 0.256727
85 H 8.053478 1.965467 -0.676707
86 H 6.749103 4.292892 -0.701379
87 H -11.164665 2.232443 -0.484777
88 H 10.302269 -2.126852 -0.413813
89 H -0.751772 -8.124333 0.514458
90 H -5.323873 -5.431028 -1.312105
91 C 5.182635 5.949465 2.501935
92 O 3.936012 6.573407 1.921653
93 C -2.628245 -3.625263 2.357083
94 O -3.915981 -3.025941 1.844255
95 C 8.702018 -4.512018 5.441787
96 O 7.239874 -4.838822 5.253524
97 Fe -2.216846 1.653413 2.939094
98 Fe 3.603725 1.339012 3.035204
99 Fe -6.038131 4.479373 3.329061
100 Fe 0.823809 4.884032 3.240568
101 Fe 7.261969 -1.474573 3.268511
102 Fe -6.275454 -0.024600 3.032488
103 Fe 0.377027 -1.504117 4.260112
104 Fe 3.319260 -4.512404 3.213201
----------------------------------------------------------------------

scale atom vdw radii 1.50000000000000 8

scale atom vdw radii 1.95000000000000 5
Message: Number degrees of freedom was redefined 309
*** OPTIMIZATION USES DELOCALIZED INTERNALS ***

The preliminary size of active space is : 309

There are : 309 degrees of freedom
There are likely: 720 primitive internals

Hydrogen nbas= 1, z= 1, nrfn= 3, rcut= 8.13, e_ref= -0.033683 Ha

rcore= 0.00 zval= 1.00 1.00
n=1 L=0 occ= 1.00 e= -0.230585Ha -6.2745eV
n=1 L=0 occ= 0.00 e= -0.844988Ha -22.9933eV
n=2 L=1 occ= 0.00 e= -1.999999Ha -54.4228eV eliminated
Carbon nbas= 2, z= 6, nrfn= 7, rcut= 8.13, e_ref= -0.045561 Ha
rcore= 0.00 zval= 6.00 6.00
n=1 L=0 occ= 2.00 e= -9.940231Ha -270.4876eV
n=2 L=0 occ= 2.00 e= -0.495958Ha -13.4957eV
n=2 L=1 occ= 2.00 e= -0.193729Ha -5.2716eV
n=2 L=0 occ= 0.00 e= -1.475543Ha -40.1516eV
n=2 L=1 occ= 0.00 e= -1.170407Ha -31.8484eV
n=3 L=2 occ= 0.00 e= -2.722221Ha -74.0754eV
n=3 L=2 occ= 0.00 e= -1.388750Ha -37.7898eV eliminated
Oxygen nbas= 3, z= 8, nrfn= 7, rcut= 8.13, e_ref= -0.054433 Ha
rcore= 0.00 zval= 8.00 8.00
n=1 L=0 occ= 2.00 e= -18.756684Ha -510.3956eV
n=2 L=0 occ= 2.00 e= -0.870152Ha -23.6781eV
n=2 L=1 occ= 4.00 e= -0.337151Ha -9.1744eV
n=2 L=0 occ= 0.00 e= -2.130078Ha -57.9624eV
n=2 L=1 occ= 0.00 e= -1.593476Ha -43.3607eV
n=3 L=2 occ= 0.00 e= -2.722221Ha -74.0754eV
n=3 L=2 occ= 0.00 e= -1.388750Ha -37.7898eV eliminated
Iron nbas= 4, z= 26, nrfn= 10, rcut= 8.13, e_ref= -0.139111 Ha
rcore= 0.00 zval= 26.00 26.00
n=1 L=0 occ= 2.00 e= -254.206842Ha -6917.3231eV
n=2 L=0 occ= 2.00 e= -29.546936Ha -804.0134eV
n=2 L=1 occ= 6.00 e= -25.533772Ha -694.8096eV
n=3 L=0 occ= 2.00 e= -3.342269Ha -90.9478eV
n=3 L=1 occ= 6.00 e= -2.169182Ha -59.0265eV
n=3 L=2 occ= 6.00 e= -0.277309Ha -7.5460eV
n=4 L=0 occ= 2.00 e= -0.180811Ha -4.9201eV
n=3 L=2 occ= 0.00 e= -1.454453Ha -39.5777eV
n=4 L=0 occ= 0.00 e= -0.906157Ha -24.6578eV
n=4 L=1 occ= 0.00 e= -0.658677Ha -17.9235eV

Symmetry orbitals C1
n norb representation
1 1380 a
total number of valence orbitals: 1380

molecule charge= 0.0 active electron number= 745.0

(without charge= 745.0)

real array elements, matrices vectors etc: 121.3 MB

integer arrays : 7.5 MB
min recommended for all-incl workspace : 139.6 MB
Total memory allocated for arrays : 167.5 MB
Memory for temporary file storage on disk : 178.8 MB
Total memory allocated : 346.2 MB
Max memory requested : 2048.0 MB
Default spin density on atom C ( 1), L= 1 was used on start: M_s= 2.0
1 2.000 start spin density on C ( 1), L= 1 M_s= 2.0

Total Energy Binding E Cnvgnce Time Iter

Ef -13713.178737Ha -25.6894130Ha 2.02E-01 6.0m 1
Ef -13718.064134Ha -30.5748097Ha 4.48E-01 8.8m 2
Ef -13715.097892Ha -27.6085683Ha 3.91E-01 11.6m 3
Ef -13712.678289Ha -25.1889650Ha 3.91E-01 14.6m 4
Ef -13712.913951Ha -25.4246268Ha 3.91E-01 17.3m 5
Ef -13713.102557Ha -25.6132332Ha 3.92E-01 20.0m 6
Ef -13712.918603Ha -25.4292783Ha 3.63E-01 22.7m 7
Ef -13715.071141Ha -27.5818165Ha 4.11E-01 25.5m 8
Ef -13712.047015Ha -24.5576912Ha 3.14E-01 28.2m 9
Ef -13725.148650Ha -37.6593262Ha 4.83E-01 30.9m 10
Ef -13718.603547Ha -31.1142226Ha 4.97E-01 33.6m 11
Ef -13713.653728Ha -26.1644041Ha 3.66E-01 36.3m 12
Ef -13715.055125Ha -27.5658009Ha 4.11E-01 39.1m 13
Ef -13718.756137Ha -31.2668133Ha 4.37E-01 41.9m 14
Ef -13721.296340Ha -33.8070159Ha 4.21E-01 44.6m 15
Ef -13714.957988Ha -27.4686641Ha 3.98E-01 47.3m 16
Ef -13714.100404Ha -26.6110800Ha 4.06E-01 50.1m 17
Ef -13717.550576Ha -30.0612519Ha 4.26E-01 52.8m 18
Ef -13717.770769Ha -30.2814453Ha 4.54E-01 55.5m 19
Ef -13717.365318Ha -29.8759934Ha 4.51E-01 58.1m 20
Ef -13722.203544Ha -34.7142201Ha 4.45E-01 60.9m 21
Ef -13716.859734Ha -29.3704103Ha 4.08E-01 63.5m 22
Ef -13713.898700Ha -26.4093763Ha 3.96E-01 66.2m 23
Ef -13715.130000Ha -27.6406755Ha 4.05E-01 69.0m 24
Ef -13719.420948Ha -31.9316242Ha 4.66E-01 71.8m 25
Ef -13719.381784Ha -31.8924594Ha 4.44E-01 74.6m 26
Ef -13717.763688Ha -30.2743639Ha 3.86E-01 77.3m 27
Ef -13715.042654Ha -27.5533296Ha 3.73E-01 79.9m 28
Ef -13714.953075Ha -27.4637505Ha 4.03E-01 82.7m 29
Ef -13714.801354Ha -27.3120301Ha 4.09E-01 85.4m 30
Ef -13718.505854Ha -31.0165299Ha 4.56E-01 88.1m 31
Ef -13717.827190Ha -30.3378663Ha 4.43E-01 90.8m 32
Ef -13715.067683Ha -27.5783593Ha 3.58E-01 93.5m 33
Ef -13715.972404Ha -28.4830802Ha 3.85E-01 96.3m 34
Ef -13714.621380Ha -27.1320557Ha 3.98E-01 99.0m 35
Ef -13717.024433Ha -29.5351089Ha 4.48E-01 101.7m 36
Ef -13714.593315Ha -27.1039909Ha 3.95E-01 104.4m 37
Ef -13714.985744Ha -27.4964198Ha 4.11E-01 139.3m 38

DMol3.pl message: DMol3 job finished in 2 hr 21 min 29 sec.