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

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 15 12:16:56 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 -16.28805382788416
C -14.85633023220130
C -11.94564327598969
C -10.46520373322169
C -11.89954929177763
C -14.80934949022563
C -7.55046131136228
C -6.12161489551432
C -7.60525737666555
C -10.51485935796085
C -11.99522234792353
C -14.90241786882331
C -16.33473238375518
C -6.18139652887713
C -7.66439989142480
C -10.57209593652441
C -3.21125778532865
C -1.78776804951556
C -3.27446622914926
C -6.06698156208657
C -3.14593735524485
4.27905301057231 -1.76869692401349
1.74543261718254 -1.81800118063588
1.71435218389038 -1.72570456429792
4.21509988615708 -1.58012387142655
6.74489758280422 -1.49929855407144
6.77930530601754 -1.59388034440277
4.18699491168640 -1.53965981975730
1.64998842198818 -1.64074486633203
-0.85284944587413 -1.74983846828953
-0.81723117922296 -1.80139331691719
-3.31375289262551 -1.97679275231555
-3.28628376186301 -2.04779654505863
-0.75564043167219 -1.98057790020008
-3.39261388502711 -1.83925587144729
-5.88778989233071 -2.05209166388387
-5.84145270225609 -2.13796431121746
1.61144268611047 -1.64250577549626
-0.93170520940355 -1.71458742077787
-3.43396604750387 -1.78109171514610
6.69315701000327 -1.41328879954858
6.65888910195677 -1.43100624997663
C -1.72511423842291 4.11354631033555 -1.56331164894526
C 1.12190134020034 -0.97354081295596 -1.70527920247317
C 2.60889152220461 1.52547619119807 -1.68482026021518
C 1.18709528146596 4.06597540500132 -1.61127244635305
C -1.85812968119601 -5.97707054545744 -1.74517384375616
C 1.05142610196471 -6.01265181127108 -1.63008707176927
C 2.54353375680176 -3.51305422655967 -1.66941126709608
C -6.24223629548637 -8.42300111764374 -2.24011769744942
C -3.35132951269564 -8.48138965435584 -1.78300938276158
C -10.42113825662124 9.24270932908436 -1.32880884635405
C -7.51591229521632 9.21858475278089 -1.28508319164375
C 2.68195537909585 6.55995856993167 -1.55995557849522
C 1.27544036142382 9.09584387000212 -1.40686809977041
C -1.62980345033407 9.15151916440012 -1.32314510472113
C 5.52027843297291 1.48600153209772 -1.70366085991699
C 7.00391457976217 3.98812984181518 -1.71497521714516
C 5.58681164015085 6.52343355032476 -1.64047022487538
C 6.94780774561655 -1.05257231723555 -1.67416576889369
C 5.45631210126179 -3.55182491921476 -1.62359819634168
C 6.87505076890964 -6.08889896662194 -1.48434562178618
C 9.78719506301158 -6.12851000536700 -1.39401857817117
C 11.29007885273052 -3.63179736537513 -1.49817297838934
C 9.86338127280518 -1.08774951802970 -1.65275040411850
C 2.46804173790018 -8.54590395562061 -1.45031276165455
C 5.37825332027696 -8.58504467932767 -1.37359535929585
C 0.97110102535050 -11.03122142424656 -1.23314258755302
C -1.94012927814464 -10.98683224323008 -1.26923322148475
O -11.81562289605688 11.72711500674473 -1.20528465886838
O -16.20914810566518 9.26609377525371 -1.51783524612810
O -2.96558392533105 11.66294287440997 -1.14393934705701
C -19.19623541543486 4.31011196523734 -1.90534287082342
C -19.24216381995413 -0.72478605308829 -2.10627051439911
C -12.06115831660829 -8.31856495548088 -2.44771658636211
C -7.72873564569610 -10.82376540807755 -2.99887946535131
C -3.41220150291476 -13.41857823821464 -0.64790700733630
C 14.20821034343756 -3.69840537169255 -1.38987586386817
C 11.33537507961029 1.42688259356160 -1.74448855158447
C 9.90748319466368 3.95843729519880 -1.77076786164579
O -20.60618255369511 6.78915070920889 -1.87590757451417
O 15.72516750942443 -1.28661470506394 -1.48139408689744
C -20.67162150362201 1.80900588208021 -2.08186409111328
C 6.79019229979282 -11.11725489105284 -1.12817591312645
C 5.29485584944997 -13.60457449427261 -0.92567942081152
C 9.69730934603581 -11.15974029583059 -1.03967111729597
C 11.19466793939268 -8.66891334013585 -1.16606149207966
C 15.60346218522379 -6.23880727026955 -1.15530200379521
C 14.09973002941721 -8.72133258161842 -1.03050339445948
C -2.00542252073868 -15.94686159905206 -0.35280096948574
C 0.89305969787617 -16.02725392157043 -0.55172607973540
C 2.38642304359793 -13.55683102481782 -0.91947041571277
C -10.63729228719084 -10.80305644182514 -2.94370788690056
O 2.26859056380211 -18.51574080105870 -0.30916574194997
O 6.68182282765832 -16.08605513100452 -0.68259620525594
O 11.08065691478942 -13.64379819018465 -0.79637838213573
O 15.47934581237261 -11.20472054916391 -0.76521653377292
O -6.38202563540932 -13.12267717935521 -4.01667655866483
H -15.99257403055196 -5.14057558882315 -2.16677273434845
H -6.44572820292737 11.07759716851359 -1.16023949911185
H 2.38834672243221 10.93936950959869 -1.34741872183435
H 6.68870074856217 8.37465499374071 -1.62529664627803
H -20.33570618381588 -2.57705121869923 -2.22480477800651
H -14.21526834579249 -8.29687716400806 -2.40276386633844
H -5.55342124910720 -13.35066259055160 -0.42365873364250
H 13.48381218309260 1.42405469211487 -1.77772801587169
H 11.00335843109591 5.81287352747051 -1.81289557528315
H -22.82338630520632 1.83304363302714 -2.18403447354200
H 17.75571392198736 -6.27940517312995 -1.06853268708449
H -3.11034549940600 -17.75637254823370 0.02688887712774
H -11.73539171426465 -12.61401804871526 -3.33780561020335
Pd -13.07444794446163 -2.52691034819597 5.05961108558003
Pd -12.45112152701947 5.94909380780160 5.38640571783293
Pd -20.11236782458962 2.24169647480972 4.84302330428323
Pd -4.71032379915178 -0.82724965676092 5.06803838726458
Pd 3.61863803262633 -5.40846370476391 5.11461742070923
Pd 3.87751031624735 3.63470730361240 5.10155736661213
Pd -0.38800544469705 -13.03660498261200 5.90281505939711
Pd 12.08619538307601 -4.67996304726734 5.41160707897968
C 8.12856378772840 9.27966587332109 3.14037682667343
O 5.43408889557570 9.97949896031313 2.51390731658469
C -5.75794358829936 -7.84730362957648 3.23838149116304
O -8.58336691622322 -7.66385767419749 2.88464569683997
C 14.74549241680987 -10.80213700502765 7.97567068056363
O 11.96751065191562 -11.31176027204685 7.56860516337262
$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 4.0000 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 -1.89093105799812 -2.37159718100358 -0.70557203890706

Symmetry group of the molecule: c1

** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES **

Searching for a Minimum

Input Coordinates (Angstroms)

----------------------------------------------------------------------
ATOM X Y Z
1 C -7.618629 3.519373 -0.562581
2 C -6.860994 2.178638 -0.588672
3 C -5.320725 2.162191 -0.539831
4 C -4.537310 3.485530 -0.462793
5 C -5.296333 4.824241 -0.420022
6 C -6.836133 4.842449 -0.470073
7 C -2.994894 3.470657 -0.441380
8 C -2.238781 2.128131 -0.494872
9 C -3.023891 0.803687 -0.552602
10 C -4.563586 0.822535 -0.579884
11 C -5.346961 -0.498567 -0.672701
12 C -6.885382 -0.484031 -0.710275
13 C -7.643330 0.855127 -0.674704
14 C -2.270417 -0.540299 -0.599920
15 C -3.055188 -1.860689 -0.712547
16 C -4.593875 -1.836168 -0.757989
17 C -0.698687 2.107734 -0.495804
18 C 0.054592 0.761958 -0.533948
19 C -0.732135 -0.562181 -0.569141
20 C -2.209871 4.796861 -0.374508
21 C -0.664121 4.778728 -0.383883
22 C 0.087746 3.431790 -0.453896
23 C 1.594322 0.739820 -0.529022
24 C 2.381204 2.062242 -0.518196
25 C 1.628821 3.406617 -0.479276
26 C 0.017358 -1.907934 -0.550134
27 C 1.557028 -1.926763 -0.489232
28 C 2.346618 -0.604033 -0.510042
29 C -2.302612 -3.202265 -0.812047
30 C -0.772810 -3.233163 -0.570155
31 C -4.513991 6.146026 -0.329803
32 C -2.976612 6.133260 -0.306664
33 C 2.419867 4.726376 -0.452120
34 C 1.675572 6.068308 -0.371110
35 C 0.138183 6.097771 -0.326806
36 C 3.921843 2.041353 -0.528166
37 C 4.706950 3.365423 -0.534153
38 C 3.957051 4.707048 -0.494727
39 C 4.677259 0.697998 -0.512558
40 C 3.887994 -0.624550 -0.485799
41 C 4.638758 -1.967111 -0.412109
42 C 6.179798 -1.988073 -0.364310
43 C 6.975090 -0.666869 -0.419426
44 C 6.220114 0.679383 -0.501225
45 C 2.306669 -3.267302 -0.394100
46 C 3.846687 -3.288015 -0.353503
47 C 1.514522 -4.582476 -0.279178
48 C -0.026035 -4.558986 -0.298277
49 O -5.251921 7.460717 -0.264437
50 O -7.576874 6.158401 -0.429831
51 O -0.568682 7.426759 -0.231974
 52 C -9.157573 3.535808 -0.634891
53 C -9.181877 0.871455 -0.741218
54 C -5.381852 -3.147000 -0.921903
55 C -3.089233 -4.472695 -1.213566
56 C -0.805022 -5.845811 0.030515
57 C 8.519299 -0.702117 -0.362118
58 C 6.999060 2.010069 -0.549771
59 C 6.243452 3.349710 -0.563677
60 O -9.903685 4.847659 -0.619315
61 O 9.322038 0.574148 -0.410547
62 C -9.938313 2.212280 -0.728302
63 C 4.593853 -4.628003 -0.223632
64 C 3.802555 -5.944236 -0.116476
65 C 6.132233 -4.650485 -0.176798
66 C 6.924601 -3.332396 -0.243681
67 C 9.257634 -2.046439 -0.237987
68 C 8.461893 -3.360135 -0.171946
69 C -0.060586 -7.183721 0.186678
70 C 1.473224 -7.226262 0.081412
71 C 2.263478 -5.918971 -0.113190
72 C -4.628375 -4.461736 -1.184370
73 O 2.201124 -8.543113 0.209769
74 O 4.536506 -7.257379 0.012158
75 O 6.864269 -5.964992 -0.048053
76 O 9.191955 -4.674288 -0.031563
77 O -2.376585 -5.689227 -1.752161
78 H -7.462268 -1.465280 -0.773234
79 H -2.410295 7.117007 -0.240600
80 H 2.264496 7.043860 -0.339651
81 H 4.540146 5.686672 -0.486697
82 H -9.760555 -0.108722 -0.803943
83 H -6.521758 -3.135523 -0.898115
84 H -1.938106 -5.809871 0.149182
85 H 8.135964 2.008572 -0.567361
86 H 6.823364 4.331035 -0.585970
87 H -11.076978 2.225000 -0.782369
88 H 10.396557 -2.067923 -0.192071
89 H -0.645286 -8.141273 0.387602
90 H -5.209464 -5.420056 -1.392918
91 Pd -5.918062 -0.082188 3.050804
92 Pd -5.588212 4.403120 3.223736
93 Pd -9.642369 2.441250 2.936190
94 Pd -1.491958 0.817234 3.055263
95 Pd 2.915538 -1.607041 3.079912
96 Pd 3.052528 3.178399 3.073001
97 Pd 0.795314 -5.643679 3.497008
98 Pd 7.396377 -1.221535 3.237072
99 C 5.302088 6.165583 2.035188
100 O 3.876234 6.535919 1.703675
101 C -2.046335 -2.897619 2.087050
102 O -3.541485 -2.800544 1.899861
103 C 8.803616 -4.461250 4.593916
104 O 7.333572 -4.730931 4.378506
----------------------------------------------------------------------

scale atom vdw radii 1.50000000000000 8

scale atom vdw radii 1.95000000000000 8
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: 786 primitive internals

Hydrogen nbas= 1, z= 1, nrfn= 3, rcut= 7.56, e_ref= -0.034173 Ha

rcore= 0.00 zval= 1.00 1.00
n=1 L=0 occ= 1.00 e= -0.228696Ha -6.2231eV
n=1 L=0 occ= 0.00 e= -0.844967Ha -22.9927eV
n=2 L=1 occ= 0.00 e= -1.999998Ha -54.4227eV eliminated
Carbon nbas= 2, z= 6, nrfn= 7, rcut= 7.56, e_ref= -0.046862 Ha
rcore= 0.00 zval= 6.00 6.00
n=1 L=0 occ= 2.00 e= -9.935691Ha -270.3640eV
n=2 L=0 occ= 2.00 e= -0.493059Ha -13.4168eV
n=2 L=1 occ= 2.00 e= -0.190373Ha -5.1803eV
n=2 L=0 occ= 0.00 e= -1.475527Ha -40.1511eV
n=2 L=1 occ= 0.00 e= -1.170383Ha -31.8477eV
n=3 L=2 occ= 0.00 e= -2.722219Ha -74.0754eV
n=3 L=2 occ= 0.00 e= -1.388515Ha -37.7834eV eliminated
Oxygen nbas= 3, z= 8, nrfn= 7, rcut= 7.56, e_ref= -0.054750 Ha
rcore= 0.00 zval= 8.00 8.00
n=1 L=0 occ= 2.00 e= -18.755357Ha -510.3595eV
n=2 L=0 occ= 2.00 e= -0.869211Ha -23.6524eV
n=2 L=1 occ= 4.00 e= -0.336158Ha -9.1473eV
n=2 L=0 occ= 0.00 e= -2.130075Ha -57.9623eV
n=2 L=1 occ= 0.00 e= -1.593473Ha -43.3606eV
n=3 L=2 occ= 0.00 e= -2.722219Ha -74.0754eV
n=3 L=2 occ= 0.00 e= -1.388515Ha -37.7834eV eliminated
Palladium nbas= 4, z= 46, nrfn= 13, rcut= 7.56, e_ref= -0.005951 Ha
rcore= 0.00 zval= 46.00 46.00
n=1 L=0 occ= 2.00 e= -860.118360Ha -23405.0214eV
n=2 L=0 occ= 2.00 e= -123.088169Ha -3349.4009eV
n=2 L=1 occ= 6.00 e= -114.391410Ha -3112.7500eV
n=3 L=0 occ= 2.00 e= -22.044013Ha -599.8484eV
n=3 L=1 occ= 6.00 e= -18.563909Ha -505.1499eV
n=3 L=2 occ=10.00 e= -12.115282Ha -329.6737eV
n=4 L=0 occ= 2.00 e= -2.872918Ha -78.1761eV
n=4 L=1 occ= 6.00 e= -1.799242Ha -48.9599eV
n=4 L=2 occ=10.00 e= -0.146261Ha -3.9800eV
n=5 L=0 occ= 0.00 e= -0.085652Ha -2.3307eV
n=4 L=2 occ= 0.00 e= -1.026403Ha -27.9299eV
n=5 L=0 occ= 0.00 e= -0.720534Ha -19.6067eV
n=5 L=1 occ= 0.00 e= -0.503901Ha -13.7119eV

Symmetry orbitals C1
n norb representation
1 1452 a
total number of valence orbitals: 1452

molecule charge= 0.0 active electron number= 905.0

(without charge= 905.0)

real array elements, matrices vectors etc: 126.5 MB

integer arrays : 7.4 MB
min recommended for all-incl workspace : 137.2 MB
Total memory allocated for arrays : 174.6 MB
Memory for temporary file storage on disk : 186.5 MB
Total memory allocated : 361.0 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 -43108.701145Ha -28.1319855Ha 4.05E-01 5.0m 1
Ef -43127.626875Ha -47.0577154Ha 3.87E-01 7.4m 2
Ef -43110.191375Ha -29.6222156Ha 2.30E-01 9.5m 3
Ef -43107.120945Ha -26.5517856Ha 1.92E-01 11.7m 4
Ef -43106.495762Ha -25.9266028Ha 1.49E-01 14.0m 5
Ef -43106.219869Ha -25.6507097Ha 1.39E-01 16.5m 6
Ef -43106.035336Ha -25.4661769Ha 1.85E-01 18.9m 7
Ef -43105.190079Ha -24.6209194Ha 1.80E-01 21.2m 8
Ef -43105.343847Ha -24.7746879Ha 1.82E-01 23.5m 9
Ef -43105.145018Ha -24.5758583Ha 1.58E-01 26.0m 10
Ef -43105.098535Ha -24.5293761Ha 1.01E-01 28.4m 11
Ef -43105.110878Ha -24.5417188Ha 1.45E-01 30.7m 12
Ef -43105.108322Ha -24.5391630Ha 9.41E-02 33.0m 13
Ef -43105.001743Ha -24.4325836Ha 1.54E-01 35.4m 14
Ef -43104.894415Ha -24.3252555Ha 6.89E-02 37.9m 15
Ef -43104.859381Ha -24.2902219Ha 1.46E-01 41.4m 16
Ef -43105.000103Ha -24.4309437Ha 1.96E-01 44.3m 17
Ef -43104.840038Ha -24.2708790Ha 5.24E-02 46.8m 18
Ef -43104.880402Ha -24.3112433Ha 8.33E-02 49.6m 19
Ef -43104.787677Ha -24.2185181Ha 1.12E-01 51.9m 20
Ef -43104.768410Ha -24.1992507Ha 8.98E-02 54.2m 21
Ef -43104.734214Ha -24.1650548Ha 4.01E-02 56.5m 22
Ef -43104.741648Ha -24.1724890Ha 7.48E-02 58.8m 23
Ef -43104.780135Ha -24.2109759Ha 7.36E-02 61.4m 24
Ef -43104.731131Ha -24.1619714Ha 6.69E-02 63.8m 25
Ef -43104.711251Ha -24.1420913Ha 5.06E-02 66.3m 26
Ef -43104.724461Ha -24.1553020Ha 1.41E-01 68.7m 27
Ef -43104.754456Ha -24.1852967Ha 7.18E-02 71.2m 28
Ef -43104.810275Ha -24.2411158Ha 8.62E-02 73.6m 29
Ef -43104.899994Ha -24.3308349Ha 8.99E-02 76.1m 30
Ef -43104.745295Ha -24.1761354Ha 6.57E-02 79.0m 31
Ef -43104.774305Ha -24.2051456Ha 1.06E-01 82.1m 32
Ef -43104.754301Ha -24.3308349Ha 5.63E-02 84.9m 33

DMol3.pl message: DMol3 job finished in 1 hr 27 min 34 sec.