GENERAL INFO

Title: /AsMoW As01Mo01W08O34-2H-iso-35280
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115780
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMoO34W8
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -7
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.76
System 0.04
Elapsed 1.96

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.07
Elapsed 1.87

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.59
System 0.06
Elapsed 2.60

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 1.36

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.06
Elapsed 4.09

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -315.2972 eV
Kinetic Energy 358.9763 eV
Coulomb (Steric+OrbInt) Energy -27.4786 eV
XC Energy -352.6573 eV
Solvation -60.9984 eV
Total Bonding Energy -397.4553 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000057015
Orthogonalized Fragments: 0.00038086592900
SCF: 0.00027255037958

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-21.16512337 1.91890553 2.44101500 21.39166193

Quadrupole moment

XX YY ZZ XY XZ YZ
72.37894798 16.66664652 0.67281410 -36.59117654 1.02469544 -35.78777144

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.608171 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.919 40.849 199.895 289.662
Internal Energy (kcal.mol-1): 0.889 0.889 115.157 116.935
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 187.310 193.271
G (kJ.mol-1 // kcal.mol-1) -38218.2 // -9134.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.446935 -3.045854 -1.872086
W 3.058219 -0.657924 1.845300
W -0.026871 -0.125474 -3.639554
W 2.439193 2.583620 0.076901
W 0.158009 -0.058145 3.640385
W 0.395195 -3.022493 1.870988
W 3.004920 -0.577304 -1.944974
W -0.435314 3.109792 -1.769031
O -0.045805 0.121963 -5.381998
O 3.886068 3.573516 0.047604
O 0.053060 0.194124 5.369731
O 0.520013 -0.753262 -1.401919
O -1.952473 -0.367422 0.027024
O 0.159920 1.595248 -0.012567
O 0.561362 -0.747067 1.367893
O -1.337154 -3.146713 1.614682
O 0.141639 1.730924 -2.977926
O -1.740766 -0.099123 3.174619
O 2.836250 1.255419 -1.267724
O -2.157163 2.191461 -1.809654
O 3.332984 -0.939193 0.008091
O -2.207419 2.191378 1.734741
O 0.901499 -3.238479 0.018407
O 0.118931 1.744500 2.944349
O -1.288214 -3.196822 -1.622016
O 2.889716 1.269414 1.360141
O -1.759013 -0.106186 -3.194771
O 2.069956 -0.067089 -3.478618
O -0.759240 4.456811 -2.842018
O 1.404967 3.497046 -1.355028
O 0.173582 -1.978735 3.575390
O 2.487971 -2.353966 -2.083371
O -0.966864 3.909546 -0.083515
O 2.461212 -2.375375 2.164007
O 0.802601 -4.601293 2.545750
O 2.078079 -0.063861 3.457587
O 0.231101 -2.044836 -3.576547
O 1.357968 3.516464 1.299085
O 0.893727 -4.630697 -2.505838
O 4.661219 -0.599091 -2.523867
O -0.925592 4.452167 2.730771
O 4.691561 -0.691409 2.478773
Mo -0.660887 3.063370 1.695801
As -0.333463 -0.091302 -0.008190
H -2.007825 0.593360 2.508250
H -2.101995 1.269890 -2.205058

Total CPs

Type CP Number
3,-3 46
3,+1 32
3,-1 68
3,+3 9

CP type: (3,-3) Atom

CP # x y z rho
1 0.446935 -3.045854 -1.872086 0.4361415E+07
2 3.058219 -0.657924 1.845300 0.4361415E+07
3 -0.026871 -0.125474 -3.639554 0.4361415E+07
4 2.439193 2.583620 0.076901 0.4361415E+07
5 0.158009 -0.058145 3.640385 0.4361415E+07
6 0.395195 -3.022493 1.870988 0.4361415E+07
7 3.004920 -0.577304 -1.944974 0.4361415E+07
8 -0.435314 3.109792 -1.769031 0.4361415E+07
9 -0.045805 0.121963 -5.381998 0.3192214E+03
10 3.886068 3.573516 0.047604 0.3192402E+03
11 0.053060 0.194124 5.369731 0.3192563E+03
12 0.520013 -0.753262 -1.401919 0.3190105E+03
13 -1.952473 -0.367422 0.027024 0.3192864E+03
14 0.159920 1.595248 -0.012567 0.3190116E+03
15 0.561362 -0.747067 1.367893 0.3190041E+03
16 -1.337154 -3.146713 1.614682 0.3192770E+03
17 0.141639 1.730924 -2.977926 0.3188494E+03
18 -1.740766 -0.099123 3.174619 0.3187052E+03
19 2.836250 1.255419 -1.267724 0.3188607E+03
20 -2.157163 2.191461 -1.809654 0.3187119E+03
21 3.332984 -0.939193 0.008091 0.3188691E+03
22 -2.207419 2.191378 1.734741 0.3193388E+03
23 0.901499 -3.238479 0.018407 0.3188021E+03
24 0.118931 1.744500 2.944349 0.3189054E+03
25 -1.288214 -3.196822 -1.622016 0.3192636E+03
26 2.889716 1.269414 1.360141 0.3188743E+03
27 -1.759013 -0.106186 -3.194771 0.3191878E+03
28 2.069956 -0.067089 -3.478618 0.3189701E+03
29 -0.759240 4.456811 -2.842018 0.3192518E+03
30 1.404967 3.497046 -1.355028 0.3189412E+03
31 0.173582 -1.978735 3.575390 0.3189262E+03
32 2.487971 -2.353966 -2.083371 0.3190013E+03
33 -0.966864 3.909546 -0.083515 0.3189767E+03
34 2.461212 -2.375375 2.164007 0.3190190E+03
35 0.802601 -4.601293 2.545750 0.3192083E+03
36 2.078079 -0.063861 3.457587 0.3189291E+03
37 0.231101 -2.044836 -3.576547 0.3188998E+03
38 1.357968 3.516464 1.299085 0.3190158E+03
39 0.893727 -4.630697 -2.505838 0.3192075E+03
40 4.661219 -0.599091 -2.523867 0.3192315E+03
41 -0.925592 4.452167 2.730771 0.3193549E+03
42 4.691561 -0.691409 2.478773 0.3192442E+03
43 -0.660887 3.063370 1.695801 0.1240649E+06
44 -0.333463 -0.091302 -0.008190 0.4276109E+05
45 -2.007825 0.593360 2.508250 0.4420898E+00
46 -2.101995 1.269890 -2.205058 0.4351732E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.764430 0.319836 -1.529562 0.6179143E-02 0.2186802E-01 0.4462195E-03 0.6556683E+00 -0.1672350E+01 0.4242093E-02 -0.3017182E-02 0.1224911E-02
51 -1.877340 0.561068 1.396168 0.7137832E-02 0.2544560E-01 0.6207560E-03 0.7166015E+00 -0.1733474E+01 0.5000697E-02 -0.3639996E-02 0.1360702E-02
52 0.098839 0.892630 -1.582007 0.8173850E-02 0.3226945E-01 0.7699484E-03 0.7082708E+00 -0.1364030E+01 0.6330555E-02 -0.4593747E-02 0.1736808E-02
53 -1.198258 1.231068 -2.643129 0.1447002E-01 0.6754576E-01 0.3511730E-02 0.8765905E+00 -0.1407083E+01 0.1372471E-01 -0.1056298E-01 0.3161731E-02
56 -1.244946 1.291078 2.548012 0.1335182E-01 0.6241240E-01 0.2896685E-02 0.8296787E+00 -0.1370128E+01 0.1255966E-01 -0.9516220E-02 0.3043440E-02
58 -1.441933 1.062127 -0.910949 0.7459936E-02 0.2705156E-01 0.7738512E-03 0.7255143E+00 -0.2079294E+01 0.5326356E-02 -0.3889822E-02 0.1436535E-02
59 0.096873 0.898025 1.555575 0.8145357E-02 0.3185310E-01 0.7580819E-03 0.7133648E+00 -0.1373327E+01 0.6255637E-02 -0.4547998E-02 0.1707638E-02
62 -1.187731 -0.132393 1.639011 0.7276881E-02 0.2679633E-01 0.6982732E-03 0.7027160E+00 -0.1776460E+01 0.5250648E-02 -0.3802212E-02 0.1448436E-02
63 -1.444629 1.094583 0.865286 0.7740172E-02 0.2778876E-01 0.8145067E-03 0.7510376E+00 -0.2027518E+01 0.5501060E-02 -0.4054930E-02 0.1446130E-02
64 -1.451692 -0.129727 -1.607147 0.6650579E-02 0.2355598E-01 0.6875397E-03 0.6880357E+00 -0.5230874E+01 0.4601304E-02 -0.3313612E-02 0.1287692E-02
65 1.339349 0.657976 -0.865890 0.6969630E-02 0.2757886E-01 0.5579822E-03 0.6354086E+00 -0.1359226E+01 0.5326637E-02 -0.3758559E-02 0.1568078E-02
66 1.377358 0.694998 0.868841 0.6513315E-02 0.2547193E-01 0.4681288E-03 0.6145464E+00 -0.1343039E+01 0.4897559E-02 -0.3427135E-02 0.1470424E-02
67 1.291552 -0.412346 -2.400710 0.2370377E-01 0.9080062E-01 0.1158661E-01 0.1484408E+01 -0.4991284E+01 0.2074949E-01 -0.1879882E-01 0.1950668E-02
71 1.462470 -1.565074 -1.729143 0.2516234E-01 0.9980938E-01 0.1442221E-01 0.1491741E+01 -0.7305902E+01 0.2283864E-01 -0.2072493E-01 0.2113709E-02
75 1.427640 1.642764 -1.978978 0.5793820E-02 0.2411155E-01 0.6854464E-03 0.5341496E+00 -0.3535359E+01 0.4555225E-02 -0.3082561E-02 0.1472664E-02
76 -0.419042 2.722118 0.133572 0.2768820E-01 0.1094133E+00 0.1646490E-01 0.1596005E+01 -0.4039799E+01 0.2551156E-01 -0.2366979E-01 0.1841770E-02
78 1.507049 1.263542 -2.222291 0.5742619E-02 0.2384191E-01 0.6314919E-03 0.5322581E+00 -0.2493932E+01 0.4502403E-02 -0.3044329E-02 0.1458074E-02
88 1.640948 -0.722379 -0.042850 0.6049075E-02 0.2344287E-01 0.4018210E-03 0.5903154E+00 -0.1355582E+01 0.4483756E-02 -0.3106796E-02 0.1376960E-02
95 0.331385 -1.368933 -2.470995 0.2999722E-01 0.1212450E+00 0.2145228E-01 0.1645955E+01 -0.7490947E+01 0.2852265E-01 -0.2673406E-01 0.1788593E-02
96 0.487043 -1.714988 -0.018659 0.9439460E-02 0.3789370E-01 0.1097177E-02 0.7666987E+00 -0.1396382E+01 0.7526161E-02 -0.5578896E-02 0.1947265E-02
97 0.342402 -1.337218 2.453220 0.2945805E-01 0.1189875E+00 0.2059375E-01 0.1627240E+01 -0.6977632E+01 0.2789880E-01 -0.2605073E-01 0.1848073E-02
100 1.441889 -1.612115 1.739897 0.2514150E-01 0.9904078E-01 0.1395688E-01 0.1501244E+01 -0.5728740E+01 0.2270198E-01 -0.2064376E-01 0.2058217E-02
102 0.926237 2.480094 -0.570975 0.2525008E-01 0.9593347E-01 0.1212695E-01 0.1561041E+01 -0.3275191E+01 0.2222875E-01 -0.2047413E-01 0.1754621E-02
103 0.520843 3.390562 -0.014597 0.1191127E-01 0.5499823E-01 0.1682236E-02 0.7783847E+00 -0.1096127E+01 0.1095011E-01 -0.8150667E-02 0.2799445E-02
108 1.447288 -1.419270 2.862021 0.1204018E-01 0.5581331E-01 0.1798996E-02 0.7809034E+00 -0.1129966E+01 0.1111825E-01 -0.8283176E-02 0.2835076E-02
111 0.586300 2.555603 0.743170 0.2509731E-01 0.9725245E-01 0.1268890E-01 0.1524372E+01 -0.3584051E+01 0.2238578E-01 -0.2045845E-01 0.1927331E-02
112 1.512952 1.320731 2.215347 0.5771204E-02 0.2388102E-01 0.6841824E-03 0.5358020E+00 -0.3765255E+01 0.4513316E-02 -0.3056377E-02 0.1456939E-02
118 1.427182 1.715962 1.973399 0.5696452E-02 0.2373995E-01 0.6156654E-03 0.5274007E+00 -0.2350346E+01 0.4478345E-02 -0.3021702E-02 0.1456643E-02
120 1.479780 -0.450253 2.260467 0.2382686E-01 0.8869543E-01 0.1019980E-01 0.1532816E+01 -0.3067818E+01 0.2044731E-01 -0.1872076E-01 0.1726546E-02
122 1.455244 -1.423363 -2.865650 0.1189641E-01 0.5459640E-01 0.1736040E-02 0.7824845E+00 -0.1132862E+01 0.1087943E-01 -0.8109769E-02 0.2769665E-02
128 2.081488 -2.054637 -0.102341 0.4727625E-02 0.1909832E-01 0.4366558E-03 0.4804960E+00 -0.4325365E+01 0.3565414E-02 -0.2356249E-02 0.1209165E-02
140 2.993743 0.522046 0.040080 0.1251113E-01 0.6252426E-01 0.2614939E-02 0.7431193E+00 -0.1257747E+01 0.1235667E-01 -0.9082271E-02 0.3274397E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.866608 0.875029 -0.990385 0.7905411E-02 0.2909808E-01 0.1321543E-02 0.7429444E+00 0.2735199E+00 0.5750440E-02 -0.4226361E-02 0.1524079E-02
50 -1.904020 0.924961 0.940849 0.8315175E-02 0.3026037E-01 0.1510568E-02 0.7771852E+00 0.3469762E+00 0.6023309E-02 -0.4481524E-02 0.1541785E-02
54 -2.054770 1.152414 2.260748 0.3631304E-01 0.1109849E+00 0.5406992E-01 0.2472410E+01 0.1126231E-01 0.2993081E-01 -0.3211541E-01 -0.2184596E-02
55 -1.564473 -0.120408 -1.599670 0.6656211E-02 0.2352434E-01 0.7587535E-03 0.6899340E+00 0.3402561E+01 0.4596983E-02 -0.3312881E-02 0.1284101E-02
57 -1.968846 0.819801 -2.546739 0.4218844E-01 0.1193933E+00 0.7270315E-01 0.2950907E+01 0.8953868E-02 0.3457883E-01 -0.3930933E-01 -0.4730499E-02
60 -1.766060 -0.010521 1.559962 0.8222250E-02 0.3040648E-01 0.1503292E-02 0.7590984E+00 0.3270538E+00 0.6029477E-02 -0.4457333E-02 0.1572144E-02
61 -1.946094 0.437975 2.657782 0.3173740E+00 -0.1601718E+01 0.5574343E+01 -0.6353005E+01 0.4990424E-02 0.1570355E+00 -0.7145006E+00 -0.5574651E+00
68 -1.123247 -0.225809 0.008968 0.2091206E+00 0.6090458E+00 0.1760618E+01 0.8336002E+01 0.1618058E-02 0.3130496E+00 -0.4738377E+00 -0.1607881E+00
69 0.075034 -0.410377 -0.677864 0.1610283E+00 0.3836985E+00 0.8664007E+00 0.8559733E+01 0.4513729E-02 0.2007980E+00 -0.3056713E+00 -0.1048733E+00
70 -0.842438 -0.062750 3.372811 0.1410732E+00 0.5364257E+00 0.1026557E+01 0.4911089E+01 0.1118594E+00 0.1991724E+00 -0.2642384E+00 -0.6506597E-01
73 -0.489721 -3.124761 -1.737779 0.2295786E+00 0.8903702E+00 0.2950828E+01 0.6661851E+01 0.1071961E-01 0.3955414E+00 -0.5684903E+00 -0.1729489E+00
74 1.075416 -0.097520 -3.536237 0.9569438E-01 0.3849155E+00 0.4507419E+00 0.3584197E+01 0.5494207E-02 0.1216365E+00 -0.1470440E+00 -0.2540758E-01
77 -0.801333 3.805566 2.247147 0.2187534E+00 0.8073233E+00 0.2556653E+01 0.6778868E+01 0.1470760E-01 0.3625846E+00 -0.5233384E+00 -0.1607538E+00
79 -0.957579 -0.111552 -3.394662 0.2135877E+00 0.8251561E+00 0.2518448E+01 0.6373395E+01 0.1980564E-01 0.3566529E+00 -0.5070168E+00 -0.1503639E+00
80 -0.713980 3.517088 -0.864768 0.1443535E+00 0.5680312E+00 0.1105005E+01 0.4818956E+01 0.5098226E-01 0.2087268E+00 -0.2754457E+00 -0.6671896E-01
81 -0.810584 3.490637 0.751793 0.1192967E+00 0.4552667E+00 0.7018447E+00 0.4375838E+01 0.4009428E-01 0.1588850E+00 -0.2039533E+00 -0.4506832E-01
82 -0.141363 2.306572 -0.873606 0.4822866E-01 0.1845601E+00 0.8732040E-01 0.2385891E+01 0.1728073E-01 0.4910753E-01 -0.5207504E-01 -0.2967504E-02
83 -0.610163 3.837520 -2.347730 0.2342982E+00 0.8682268E+00 0.2975531E+01 0.7067434E+01 0.3230856E-02 0.4003768E+00 -0.5836968E+00 -0.1833201E+00
84 -0.248657 2.288367 0.827419 0.4586982E-01 0.1786556E+00 0.8166375E-01 0.2267122E+01 0.9604491E-02 0.4665236E-01 -0.4864081E-01 -0.1988452E-02
85 -0.540298 -3.087315 1.733950 0.2318097E+00 0.8978628E+00 0.3012840E+01 0.6713606E+01 0.1037079E-01 0.4008062E+00 -0.5771466E+00 -0.1763405E+00
87 0.346500 -0.397448 2.457544 0.4666418E-01 0.1785125E+00 0.8048265E-01 0.2334805E+01 0.2317843E-01 0.4711841E-01 -0.4960870E-01 -0.2490287E-02
89 0.283097 -2.454600 2.760721 0.1210748E+00 0.4639121E+00 0.7364648E+00 0.4401496E+01 0.2793578E-01 0.1623981E+00 -0.2088183E+00 -0.4642012E-01
90 0.125575 0.894814 3.254610 0.1431707E+00 0.5931148E+00 0.1132090E+01 0.4552305E+01 0.1441705E-01 0.2113541E+00 -0.2744295E+00 -0.6307542E-01
91 0.239189 -0.432169 -2.473539 0.4889569E-01 0.1875956E+00 0.9102145E-01 0.2401641E+01 0.1439969E-01 0.5003833E-01 -0.5317775E-01 -0.3139423E-02
92 0.059929 0.853293 -3.276245 0.1277705E+00 0.5246075E+00 0.8839223E+00 0.4257583E+01 0.1271464E-01 0.1804996E+00 -0.2298473E+00 -0.4934772E-01
93 -0.096689 0.719137 -0.011495 0.1631544E+00 0.3925945E+00 0.8998983E+00 0.8550673E+01 0.5746098E-02 0.2053052E+00 -0.3124618E+00 -0.1071566E+00
94 0.114083 -1.143401 -3.586561 0.1450823E+00 0.5628141E+00 0.1103352E+01 0.4904620E+01 0.5329762E-01 0.2088186E+00 -0.2769336E+00 -0.6811504E-01
98 0.165833 -1.079062 3.585292 0.1509693E+00 0.5944321E+00 0.1216329E+01 0.4962023E+01 0.5945341E-01 0.2219714E+00 -0.2953348E+00 -0.7336340E-01
99 -0.138837 2.362217 -2.402520 0.1467637E+00 0.6108588E+00 0.1202904E+01 0.4606490E+01 0.1685939E-01 0.2190563E+00 -0.2853978E+00 -0.6634155E-01
101 -0.253216 2.358392 2.341222 0.1212468E+00 0.4921649E+00 0.7687666E+00 0.4158658E+01 0.1046882E-01 0.1673086E+00 -0.2115759E+00 -0.4426731E-01
104 0.689300 -3.900204 -2.215064 0.2271364E+00 0.8471750E+00 0.2799030E+01 0.6877828E+01 0.2050218E-01 0.3839760E+00 -0.5561582E+00 -0.1721822E+00
105 0.616577 -3.873557 2.236274 0.2270510E+00 0.8465326E+00 0.2795616E+01 0.6878736E+01 0.2065570E-01 0.3837169E+00 -0.5558006E+00 -0.1720837E+00
107 0.095276 -0.407270 0.652620 0.1594923E+00 0.3771444E+00 0.8414263E+00 0.8570475E+01 0.6022442E-02 0.1975368E+00 -0.3007876E+00 -0.1032507E+00
109 -0.036527 0.007375 -4.580000 0.2296470E+00 0.8535927E+00 0.2857541E+01 0.6952333E+01 0.1397588E-01 0.3895347E+00 -0.5656711E+00 -0.1761365E+00
113 0.101535 0.077462 4.574295 0.2352383E+00 0.8693459E+00 0.2994641E+01 0.7105599E+01 0.3210396E-02 0.4022753E+00 -0.5872141E+00 -0.1849388E+00
114 0.466364 -1.848305 1.589576 0.5558345E-01 0.2112322E+00 0.1227220E+00 0.2640962E+01 0.1855069E-01 0.5844938E-01 -0.6409070E-01 -0.5641326E-02
115 0.335558 -2.499215 -2.763416 0.1280156E+00 0.4907040E+00 0.8323397E+00 0.4566304E+01 0.3439295E-01 0.1751467E+00 -0.2276173E+00 -0.5247066E-01
116 0.470258 -1.863248 -1.606024 0.5461202E-01 0.2093584E+00 0.1188556E+00 0.2587437E+01 0.1694786E-01 0.5746398E-01 -0.6258835E-01 -0.5124370E-02
119 1.483887 1.450627 2.132977 0.5785202E-02 0.2340996E-01 0.7710849E-03 0.5487947E+00 0.3437342E+01 0.4436964E-02 -0.3021436E-02 0.1415528E-02
121 1.177042 -0.065129 3.524171 0.1473791E+00 0.5944547E+00 0.1177534E+01 0.4766735E+01 0.4800472E-01 0.2171428E+00 -0.2856719E+00 -0.6852910E-01
125 1.271995 2.052037 0.031964 0.3844841E-01 0.1454162E+00 0.4999096E-01 0.2075539E+01 0.4429672E-01 0.3681175E-01 -0.3726944E-01 -0.4576936E-03
126 1.474209 -2.666837 2.017690 0.7862501E-01 0.3158969E+00 0.2901595E+00 0.3147766E+01 0.7088814E-02 0.9408153E-01 -0.1091888E+00 -0.1510732E-01
127 1.513195 -2.665674 -1.976726 0.8250352E-01 0.3310523E+00 0.3224462E+00 0.3254648E+01 0.1006381E-01 0.1000695E+00 -0.1173759E+00 -0.1730642E-01
129 1.727589 -0.662488 -1.649839 0.3340898E-01 0.1252325E+00 0.3467630E-01 0.1906930E+01 0.6704966E-01 0.3082249E-01 -0.3033685E-01 0.4856429E-03
130 1.774392 -0.696861 1.584494 0.3396113E-01 0.1262395E+00 0.3589777E-01 0.1944113E+01 0.6395351E-01 0.3126591E-01 -0.3097195E-01 0.2939650E-03
131 1.454872 1.498305 -2.066555 0.5810952E-02 0.2356727E-01 0.7759562E-03 0.5491815E+00 0.3390685E+01 0.4467159E-02 -0.3042499E-02 0.1424660E-02
132 1.879067 3.052817 -0.679741 0.1274313E+00 0.5030968E+00 0.8441639E+00 0.4419994E+01 0.1698834E-01 0.1765030E+00 -0.2272318E+00 -0.5072880E-01
133 2.713537 -1.524377 -2.010692 0.1796648E+00 0.6918183E+00 0.1739817E+01 0.5698050E+01 0.4066623E-01 0.2795537E+00 -0.3861528E+00 -0.1065991E+00
134 2.722684 -1.572671 2.011760 0.1839908E+00 0.7118375E+00 0.1838719E+01 0.5761814E+01 0.4816220E-01 0.2895344E+00 -0.4011094E+00 -0.1115750E+00
135 2.523083 -0.340503 2.687872 0.1306396E+00 0.5157983E+00 0.8919865E+00 0.4493570E+01 0.1380651E-01 0.1825404E+00 -0.2361312E+00 -0.5359080E-01
137 2.958965 0.359445 1.578061 0.1222373E+00 0.5131106E+00 0.8173259E+00 0.4043354E+01 0.1388478E-01 0.1719638E+00 -0.2156499E+00 -0.4368611E-01
138 3.220144 3.118790 0.060963 0.2338493E+00 0.8528005E+00 0.2927367E+01 0.7172312E+01 0.4839850E-02 0.3969897E+00 -0.5807793E+00 -0.1837896E+00
139 2.905654 0.390498 -1.572537 0.1328467E+00 0.5571631E+00 0.9772888E+00 0.4277752E+01 0.1460896E-01 0.1921691E+00 -0.2450474E+00 -0.5287830E-01
141 3.166876 -0.759481 -0.908793 0.1160335E+00 0.4901631E+00 0.7366495E+00 0.3880713E+01 0.1348544E-01 0.1609515E+00 -0.1993621E+00 -0.3841068E-01
142 3.192459 -0.795811 0.860122 0.1635051E+00 0.6851645E+00 0.1534910E+01 0.4917039E+01 0.2330815E-01 0.2545683E+00 -0.3378454E+00 -0.8327715E-01
143 3.899254 -0.589525 -2.258216 0.2331015E+00 0.8442943E+00 0.2891253E+01 0.7206003E+01 0.3954396E-02 0.3942152E+00 -0.5773568E+00 -0.1831416E+00
144 3.940389 -0.676475 2.188003 0.2346181E+00 0.8496996E+00 0.2931465E+01 0.7237971E+01 0.3350093E-02 0.3978708E+00 -0.5833167E+00 -0.1854459E+00
145 0.543914 3.300458 -1.536996 0.1487772E+00 0.6007501E+00 0.1202975E+01 0.4791591E+01 0.5218874E-01 0.2200645E+00 -0.2899416E+00 -0.6987702E-01
146 0.397519 3.283540 1.476914 0.9052969E-01 0.3660196E+00 0.3993020E+00 0.3436323E+01 0.1581970E-01 0.1134100E+00 -0.1353151E+00 -0.2190509E-01
147 0.654531 -3.125846 0.882350 0.1425520E+00 0.5877073E+00 0.1125192E+01 0.4561148E+01 0.4863933E-02 0.2096437E+00 -0.2723606E+00 -0.6271689E-01
148 0.678960 -3.136215 -0.865539 0.1348968E+00 0.5577398E+00 0.1001430E+01 0.4383802E+01 0.4304055E-02 0.1948325E+00 -0.2502300E+00 -0.5539754E-01
149 1.848269 3.070266 0.725645 0.1689340E+00 0.6595243E+00 0.1540104E+01 0.5393998E+01 0.4490295E-01 0.2581487E+00 -0.3514164E+00 -0.9326767E-01
150 2.491093 -0.304089 -2.755259 0.1734664E+00 0.6765039E+00 0.1633803E+01 0.5495854E+01 0.4457394E-01 0.2676659E+00 -0.3662059E+00 -0.9853996E-01
151 2.640617 1.866594 -0.631545 0.1434907E+00 0.6045936E+00 0.1161763E+01 0.4482525E+01 0.8446001E-02 0.2136867E+00 -0.2762250E+00 -0.6253828E-01
152 2.671918 1.870140 0.751739 0.1587704E+00 0.6610162E+00 0.1435303E+01 0.4853075E+01 0.2181876E-01 0.2438344E+00 -0.3224148E+00 -0.7858037E-01
153 -2.112598 1.477005 -2.116235 0.3109463E+00 -0.1548512E+01 0.5312092E+01 -0.6350982E+01 0.4727664E-02 0.1516885E+00 -0.6905052E+00 -0.5388166E+00
154 -1.335402 2.601505 -1.795419 0.1426213E+00 0.5406679E+00 0.1047743E+01 0.4961997E+01 0.1123093E+00 0.2018943E+00 -0.2686217E+00 -0.6672736E-01
155 -1.481350 2.592199 1.715428 0.2060315E+00 0.7963358E+00 0.2320524E+01 0.6219271E+01 0.2052653E-01 0.3390821E+00 -0.4790803E+00 -0.1399982E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -0.937033 0.723372 -1.646025 0.4920601E-02 0.1861387E-01 0.1494095E-03 0.5269952E+00 -0.4636401E+00 0.3511037E-02 -0.2368607E-02 0.1142430E-02
72 -0.925380 0.748060 1.632592 0.4933355E-02 0.1852363E-01 0.1390882E-03 0.5318522E+00 -0.2452346E+00 0.3497765E-02 -0.2364622E-02 0.1133143E-02
86 1.370991 -1.355229 -2.725542 0.1183063E-01 0.5373457E-01 0.1298401E-02 0.7877217E+00 -0.8010224E+00 0.1071942E-01 -0.8005204E-02 0.2714219E-02
106 1.739181 0.236100 0.018794 0.3778865E-02 0.1483904E-01 0.8110896E-04 0.4257384E+00 -0.2720129E+00 0.2736405E-02 -0.1763049E-02 0.9733556E-03
110 1.087520 1.047998 -1.605703 0.4432899E-02 0.1812167E-01 0.1340664E-03 0.4548778E+00 -0.2609715E+00 0.3363742E-02 -0.2197067E-02 0.1166674E-02
117 1.105967 1.077933 1.576883 0.4289699E-02 0.1746924E-01 0.1221097E-03 0.4467356E+00 -0.2373165E+00 0.3236712E-02 -0.2106114E-02 0.1130598E-02
123 1.640358 -1.586145 -0.048503 0.3996921E-02 0.1642767E-01 0.1219797E-03 0.4222598E+00 -0.1760658E+00 0.3026977E-02 -0.1947035E-02 0.1079942E-02
124 1.368972 -1.353630 2.712471 0.1196868E-01 0.5471550E-01 0.1330949E-02 0.7887026E+00 -0.8022758E+00 0.1091734E-01 -0.8155813E-02 0.2761531E-02
136 0.498574 3.262292 -0.010366 0.1188471E-01 0.5431018E-01 0.1356731E-02 0.7853190E+00 -0.8690504E+00 0.1082881E-01 -0.8080084E-02 0.2748731E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 116 1 13 2.341448 2.342858 30
2 148 1 24 1.953893 1.954271 25
3 73 1 26 1.759565 1.759599 25
4 127 1 33 2.165451 2.165998 29
5 115 1 39 1.988419 1.988976 25
6 104 1 41 1.764367 1.764390 24
7 109 2 5 1.760027 1.760050 24
8 84 3 15 2.397421 2.398973 27
9 155 3 23 1.775851 1.776061 22
10 101 3 25 1.976463 1.976958 28
11 81 3 34 1.993891 1.994669 24
12 146 3 40 2.106764 2.107458 25
13 77 3 43 1.752138 1.752169 27
14 130 4 16 2.543651 2.545142 32
15 142 4 22 1.878815 1.879253 24
16 137 4 27 1.994594 1.994980 28
17 134 4 35 1.845976 1.846354 25
18 135 4 38 1.978144 1.978678 27
19 144 4 44 1.752203 1.752218 24
20 91 5 13 2.387511 2.389058 27
21 92 5 18 1.977969 1.978284 25
22 79 5 28 1.788441 1.788534 25
23 74 5 29 2.103804 2.104314 30
24 94 5 39 1.937645 1.938211 25
25 138 6 8 1.753340 1.753348 24
26 125 6 15 2.485954 2.487694 31
27 151 6 20 1.931266 1.931714 24
28 152 6 27 1.891246 1.891673 25
29 132 6 31 1.988565 1.989061 26
30 149 6 40 1.879622 1.880060 25
31 113 7 9 1.750797 1.750808 26
32 87 7 16 2.408636 2.410169 27
33 70 7 19 1.955496 1.956609 28
34 90 7 25 1.932750 1.933366 25
35 98 7 32 1.921753 1.922359 28
36 121 7 38 1.928760 1.929313 27
37 114 10 16 2.336296 2.337574 30
38 85 10 17 1.755607 1.755636 23
39 147 10 24 1.932627 1.933027 24
40 89 10 32 2.010853 2.011444 25
41 126 10 35 2.184730 2.185224 28
42 105 10 37 1.764623 1.764642 24
43 129 11 13 2.549633 2.551117 33
44 139 11 20 1.961120 1.961572 26
45 141 11 22 2.013219 2.013585 26
46 150 11 29 1.867229 1.867598 22
47 133 11 33 1.855509 1.855915 25
48 143 11 42 1.754685 1.754703 23
49 82 12 15 2.394434 2.396100 27
50 99 12 18 1.922388 1.922972 26
51 154 12 21 1.951858 1.952835 24
52 83 12 30 1.752338 1.752344 22
53 145 12 31 1.925616 1.926158 25
54 80 12 34 1.939876 1.940455 25
55 69 13 36 1.763262 1.763282 25
56 60 14 19 3.166095 3.283680 36
57 48 14 21 3.156448 3.206721 37
58 50 14 23 3.086868 3.116547 35
59 55 14 28 3.238153 3.321942 36
60 68 14 36 1.642765 1.642772 23
61 93 15 36 1.757242 1.757275 25
62 107 16 36 1.767581 1.767598 25
63 131 18 20 3.226736 3.230314 35
64 61 19 45 0.997446 0.997533 23
65 153 21 46 1.004331 1.004409 19
66 54 23 45 1.786565 1.794460 28
67 119 25 27 3.226867 3.230374 35
68 57 28 46 1.729380 1.733787 27

Timing

Factor
Cpu 183563.83
System 605.92
Elapsed 185283.38


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