GENERAL INFO

Title: /AsTaW As01Ta04W07O39-0H-iso-25643522
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114958
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO39Ta4W7
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: -11
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 1.50
System 0.06
Elapsed 2.83

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.71
System 0.07
Elapsed 3.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 1.55

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.08
Elapsed 3.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -356.6167 eV
Kinetic Energy 412.5214 eV
Coulomb (Steric+OrbInt) Energy 51.2316 eV
XC Energy -431.1678 eV
Solvation -143.7679 eV
Total Bonding Energy -467.7993 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061343
Orthogonalized Fragments: 0.00040226353243
SCF: 0.00030274570503

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
-0.32573257 -2.20839850 -4.96327299 5.44216909

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.42201005 28.15186978 29.18074113 18.88377855 -16.88302586 5.53823150

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.418658 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.554 41.809 232.995 324.358
Internal Energy (kcal.mol-1): 0.889 0.889 115.964 117.742
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 215.885 221.846
G (kJ.mol-1 // kcal.mol-1) -45045.3 // -10766.1

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.102957 -0.006938 3.609260
Ta -0.131773 3.644236 -0.000583
Ta -2.581515 1.885201 1.766585
Ta 2.564802 -1.914985 -1.883883
As -0.090322 -0.099099 -0.003134
W 0.119396 -0.003711 -3.556717
W 2.591942 -1.877435 1.904419
W 2.603327 1.760028 -1.877516
W -2.595917 1.892495 -1.707972
W -2.595068 -1.970665 1.762544
W -2.572368 -2.006532 -1.708682
W 2.592702 1.763248 1.916600
O 0.933910 -0.098703 1.379092
O -1.084488 -1.481007 -0.013027
O 0.953039 -0.091805 -1.376079
O -0.987556 1.377841 0.005365
O -3.015490 0.013612 1.568208
O 3.034160 -1.653607 0.059044
O -2.985940 0.085373 -1.606738
O 3.083454 1.734187 -0.011384
O 1.539052 -3.386328 -1.657752
O 1.206701 2.967155 1.325604
O -1.156867 -1.304348 -2.910146
O -1.190033 1.371578 3.071589
O -1.116177 1.334829 -2.921817
O -1.218094 -1.372073 2.975360
O 1.165948 2.923563 -1.355464
O 1.551689 -3.282968 1.662411
O 3.460210 0.124493 2.103891
O -3.519056 -2.141071 -0.033157
O 3.460818 0.145657 -2.159023
O -3.496252 2.254095 -0.073913
O 1.564491 1.431752 3.494246
O 1.511232 -1.312541 -3.567941
O -1.545650 3.585603 1.369765
O -1.922533 -3.655540 -1.739884
O -1.946402 -3.630290 1.635034
O -1.544160 3.523395 -1.431856
O 1.646605 -1.322239 3.516478
O 1.505038 1.377066 -3.495948
O -0.151443 -0.055953 5.401809
O 4.096278 -2.626965 -2.594964
O -0.255489 0.031205 -5.284474
O 0.246318 5.419843 -0.050340
O 4.071136 -2.610313 2.574659
O 3.760242 2.919553 -2.549873
O -3.771410 2.490825 -2.894139
O -3.994144 -2.263995 2.826445
O -3.941634 -2.183499 -2.832420
O -3.902677 2.526198 2.841961
O 3.806212 2.894378 2.528458

Total CPs

Type CP Number
3,-3 51
3,+1 35
3,-1 75
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.102957 -0.006938 3.609260 0.3882646E+07
2 -0.131773 3.644236 -0.000583 0.3882647E+07
3 -2.581515 1.885201 1.766585 0.3882647E+07
4 2.564802 -1.914985 -1.883883 0.3882647E+07
5 -0.090322 -0.099099 -0.003134 0.4276094E+05
6 0.119396 -0.003711 -3.556717 0.4361414E+07
7 2.591942 -1.877435 1.904419 0.4361415E+07
8 2.603327 1.760028 -1.877516 0.4361415E+07
9 -2.595917 1.892495 -1.707972 0.4361415E+07
10 -2.595068 -1.970665 1.762544 0.4361415E+07
11 -2.572368 -2.006532 -1.708682 0.4361415E+07
12 2.592702 1.763248 1.916600 0.4361415E+07
13 0.933910 -0.098703 1.379092 0.3190448E+03
14 -1.084488 -1.481007 -0.013027 0.3190826E+03
15 0.953039 -0.091805 -1.376079 0.3190287E+03
16 -0.987556 1.377841 0.005365 0.3189898E+03
17 -3.015490 0.013612 1.568208 0.3188628E+03
18 3.034160 -1.653607 0.059044 0.3187938E+03
19 -2.985940 0.085373 -1.606738 0.3189513E+03
20 3.083454 1.734187 -0.011384 0.3188374E+03
21 1.539052 -3.386328 -1.657752 0.3190999E+03
22 1.206701 2.967155 1.325604 0.3188434E+03
23 -1.156867 -1.304348 -2.910146 0.3188299E+03
24 -1.190033 1.371578 3.071589 0.3188125E+03
25 -1.116177 1.334829 -2.921817 0.3188673E+03
26 -1.218094 -1.372073 2.975360 0.3188057E+03
27 1.165948 2.923563 -1.355464 0.3188606E+03
28 1.551689 -3.282968 1.662411 0.3192287E+03
29 3.460210 0.124493 2.103891 0.3189842E+03
30 -3.519056 -2.141071 -0.033157 0.3188733E+03
31 3.460818 0.145657 -2.159023 0.3190124E+03
32 -3.496252 2.254095 -0.073913 0.3188992E+03
33 1.564491 1.431752 3.494246 0.3188796E+03
34 1.511232 -1.312541 -3.567941 0.3188911E+03
35 -1.545650 3.585603 1.369765 0.3188496E+03
36 -1.922533 -3.655540 -1.739884 0.3191884E+03
37 -1.946402 -3.630290 1.635034 0.3191679E+03
38 -1.544160 3.523395 -1.431856 0.3188783E+03
39 1.646605 -1.322239 3.516478 0.3188633E+03
40 1.505038 1.377066 -3.495948 0.3188894E+03
41 -0.151443 -0.055953 5.401809 0.3190608E+03
42 4.096278 -2.626965 -2.594964 0.3190052E+03
43 -0.255489 0.031205 -5.284474 0.3191808E+03
44 0.246318 5.419843 -0.050340 0.3190435E+03
45 4.071136 -2.610313 2.574659 0.3191224E+03
46 3.760242 2.919553 -2.549873 0.3191605E+03
47 -3.771410 2.490825 -2.894139 0.3191507E+03
48 -3.994144 -2.263995 2.826445 0.3191275E+03
49 -3.941634 -2.183499 -2.832420 0.3191424E+03
50 -3.902677 2.526198 2.841961 0.3190329E+03
51 3.806212 2.894378 2.528458 0.3191676E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -0.634002 -0.862122 1.557915 0.8513362E-02 0.3215523E-01 0.8544843E-03 0.7606708E+00 -0.1486948E+01 0.6378352E-02 -0.4717898E-02 0.1660455E-02
53 2.096538 0.037183 2.897587 0.1155703E-01 0.5214290E-01 0.1645521E-02 0.7807198E+00 -0.1177170E+01 0.1038669E-01 -0.7737657E-02 0.2649033E-02
55 -1.681897 -0.024283 -0.758291 0.9674183E-02 0.3685915E-01 0.1211091E-02 0.8211548E+00 -0.1594052E+01 0.7404319E-02 -0.5593851E-02 0.1810468E-02
57 1.697194 0.755297 0.011716 0.6331347E-02 0.2413448E-01 0.4442613E-03 0.6186837E+00 -0.1395522E+01 0.4644564E-02 -0.3255508E-02 0.1389056E-02
59 -2.929642 0.408297 -0.014383 0.6517158E-02 0.2648916E-01 0.7262262E-03 0.5915280E+00 -0.2069089E+01 0.5067739E-02 -0.3513187E-02 0.1554552E-02
63 -0.551431 0.768642 -1.538214 0.8880216E-02 0.3455702E-01 0.9556335E-03 0.7593630E+00 -0.1447404E+01 0.6852892E-02 -0.5066529E-02 0.1786363E-02
66 -0.590720 0.780608 1.613572 0.7556916E-02 0.2753204E-01 0.5851754E-03 0.7283650E+00 -0.1408199E+01 0.5424230E-02 -0.3965451E-02 0.1458779E-02
69 -2.992481 -0.389950 -0.033786 0.6052708E-02 0.2481563E-01 0.5168416E-03 0.5582183E+00 -0.1462697E+01 0.4713128E-02 -0.3222348E-02 0.1490780E-02
71 -1.682339 -0.021794 0.739791 0.9847096E-02 0.3663964E-01 0.1196886E-02 0.8508288E+00 -0.1594303E+01 0.7405527E-02 -0.5651142E-02 0.1754384E-02
72 -1.743446 0.015263 -2.458502 0.1205699E-01 0.5945133E-01 0.2367992E-02 0.7348238E+00 -0.1265295E+01 0.1172882E-01 -0.8594799E-02 0.3134017E-02
74 -2.274962 -1.793543 0.209108 0.2947404E-01 0.1182304E+00 0.1880690E-01 0.1639143E+01 -0.3509263E+01 0.2777992E-01 -0.2600224E-01 0.1777679E-02
77 -2.225396 1.778710 0.243256 0.2409913E-01 0.8912124E-01 0.9567184E-02 0.1554655E+01 -0.2428718E+01 0.2062657E-01 -0.1897284E-01 0.1653736E-02
80 -2.035473 2.904566 -0.005493 0.1170746E-01 0.4914298E-01 0.1347840E-02 0.8464273E+00 -0.1103364E+01 0.9923662E-02 -0.7561579E-02 0.2362084E-02
81 -1.104339 2.525022 -0.592273 0.2506355E-01 0.9447260E-01 0.1169040E-01 0.1565711E+01 -0.3189948E+01 0.2190863E-01 -0.2019912E-01 0.1709517E-02
87 -1.773899 0.006252 2.518353 0.1112846E-01 0.5044839E-01 0.1698292E-02 0.7576889E+00 -0.1254861E+01 0.1000074E-01 -0.7389381E-02 0.2611358E-02
88 0.211730 1.967646 -2.246547 0.6264284E-02 0.2600076E-01 0.7448248E-03 0.5641737E+00 -0.2433845E+01 0.4944666E-02 -0.3389142E-02 0.1555524E-02
91 -0.194517 -2.733338 -2.008523 0.2398799E-02 0.8797336E-02 0.6417290E-04 0.3367068E+00 -0.1462141E+01 0.1589644E-02 -0.9799549E-03 0.6096896E-03
92 -0.200019 -2.742505 1.976736 0.2227759E-02 0.8416909E-02 0.5970728E-04 0.3111054E+00 -0.1480756E+01 0.1511924E-02 -0.9196213E-03 0.5923030E-03
93 -0.225484 2.286425 -1.946534 0.6118761E-02 0.2497239E-01 0.6191805E-03 0.5648401E+00 -0.1852454E+01 0.4749791E-02 -0.3256483E-02 0.1493307E-02
94 -1.350054 2.371603 0.755943 0.2479121E-01 0.9106975E-01 0.1204081E-01 0.1594906E+01 -0.6427864E+01 0.2123028E-01 -0.1969312E-01 0.1537159E-02
95 -0.602725 -0.836804 -1.523977 0.9677739E-02 0.3771663E-01 0.1204575E-02 0.8029776E+00 -0.1518614E+01 0.7548006E-02 -0.5666854E-02 0.1881152E-02
96 1.656195 -0.812583 -0.004597 0.8070311E-02 0.3221183E-01 0.8069334E-03 0.6946214E+00 -0.1417678E+01 0.6300931E-02 -0.4548905E-02 0.1752026E-02
100 -0.105925 2.208072 2.065159 0.4890030E-02 0.1871680E-01 0.4211432E-03 0.5186816E+00 -0.4405555E+01 0.3523968E-02 -0.2368738E-02 0.1155231E-02
107 0.520363 1.505925 -0.842812 0.7654643E-02 0.2965553E-01 0.6830964E-03 0.6908479E+00 -0.1416682E+01 0.5796232E-02 -0.4178582E-02 0.1617650E-02
108 0.541575 1.524621 0.841650 0.7245885E-02 0.2765846E-01 0.5919969E-03 0.6759859E+00 -0.1412629E+01 0.5388773E-02 -0.3862932E-02 0.1525841E-02
112 2.067906 -0.013519 -2.863372 0.1125289E-01 0.5098423E-01 0.1537243E-02 0.7637488E+00 -0.1140066E+01 0.1011984E-01 -0.7493615E-02 0.2626222E-02
118 1.135350 -0.630633 2.506432 0.2726720E-01 0.1075678E+00 0.1689641E-01 0.1582457E+01 -0.7818720E+01 0.2502052E-01 -0.2314909E-01 0.1871422E-02
120 1.239154 0.670683 2.392920 0.2332589E-01 0.8798922E-01 0.1132304E-01 0.1491354E+01 -0.7803370E+01 0.2013250E-01 -0.1826769E-01 0.1864806E-02
121 1.401857 0.764772 -2.254214 0.2455437E-01 0.9214155E-01 0.1071121E-01 0.1551335E+01 -0.2790257E+01 0.2131286E-01 -0.1959033E-01 0.1722528E-02
123 2.214548 -0.400644 -1.753173 0.2095816E-01 0.7690208E-01 0.6270147E-02 0.1427568E+01 -0.1920553E+01 0.1739130E-01 -0.1555709E-01 0.1834217E-02
126 2.190879 -0.286673 1.732669 0.2239128E-01 0.8483755E-01 0.8962402E-02 0.1444852E+01 -0.2732606E+01 0.1924700E-01 -0.1728460E-01 0.1962393E-02
128 1.489572 -0.931682 -2.226460 0.2495454E-01 0.9595140E-01 0.9951190E-02 0.1530421E+01 -0.1961551E+01 0.2211049E-01 -0.2023312E-01 0.1877363E-02
130 1.346088 -0.783265 2.346865 0.2733004E-01 0.1091472E+00 0.1810123E-01 0.1565554E+01 -0.2932699E+02 0.2531101E-01 -0.2333524E-01 0.1975775E-02
132 1.787894 2.533021 -0.012187 0.1204693E-01 0.5850697E-01 0.2275262E-02 0.7456458E+00 -0.1249506E+01 0.1156889E-01 -0.8511037E-02 0.3057853E-02
154 3.020643 0.036145 -0.150304 0.4450380E-02 0.1759870E-01 0.3604593E-03 0.4714775E+00 -0.3385603E+01 0.3278842E-02 -0.2158008E-02 0.1120834E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.806730 -1.685047 0.857624 0.4808161E-01 0.1879373E+00 0.9126937E-01 0.2331124E+01 0.1192883E-01 0.4957726E-01 -0.5217019E-01 -0.2592936E-02
56 -1.791726 -1.699799 -0.844952 0.5623656E-01 0.2225621E+00 0.1337986E+00 0.2555798E+01 0.1975792E-01 0.6079468E-01 -0.6594883E-01 -0.5154146E-02
58 -0.187505 -3.440926 1.652144 0.2942283E-02 0.1013227E-01 0.1864172E-03 0.4108788E+00 0.1264482E+00 0.1862176E-02 -0.1191284E-02 0.6708920E-03
60 -2.025559 2.748189 -1.551523 0.1378394E+00 0.5419641E+00 0.9843089E+00 0.4676616E+01 0.2292762E-01 0.1959340E+00 -0.2563769E+00 -0.6044292E-01
61 -2.948425 0.129883 -0.022287 0.6619446E-02 0.2571660E-01 0.9905797E-03 0.6253200E+00 0.1102154E+01 0.4956147E-02 -0.3483143E-02 0.1473004E-02
64 -2.801965 0.886211 1.659050 0.1433909E+00 0.6032310E+00 0.1174434E+01 0.4487440E+01 0.1578237E-01 0.2133286E+00 -0.2758495E+00 -0.6252087E-01
65 -2.789001 0.921155 -1.651711 0.1772639E+00 0.7303636E+00 0.1785818E+01 0.5277656E+01 0.1975957E-01 0.2823359E+00 -0.3820810E+00 -0.9974503E-01
67 -2.806208 -0.918414 1.654691 0.1111479E+00 0.4716879E+00 0.6618919E+00 0.3753709E+01 0.6753073E-02 0.1523888E+00 -0.1868556E+00 -0.3446681E-01
68 -2.775433 -0.902645 -1.652221 0.8660864E-01 0.3660146E+00 0.3834126E+00 0.3191906E+01 0.7319904E-02 0.1096809E+00 -0.1278582E+00 -0.1817729E-01
73 -1.820652 -1.621418 -2.334089 0.1250087E+00 0.5151203E+00 0.8429300E+00 0.4180918E+01 0.1419300E-01 0.1755899E+00 -0.2223997E+00 -0.4680980E-01
75 -1.859876 -1.642007 2.398036 0.1448270E+00 0.5831316E+00 0.1135326E+01 0.4719858E+01 0.2093206E-01 0.2118677E+00 -0.2779525E+00 -0.6608480E-01
76 -1.808101 1.588305 -2.340586 0.1232789E+00 0.5069224E+00 0.8140053E+00 0.4151002E+01 0.9868874E-02 0.1721636E+00 -0.2175965E+00 -0.4543296E-01
78 -1.748397 1.596728 0.869720 0.4230432E-01 0.1790436E+00 0.7763662E-01 0.1976798E+01 0.3303161E-01 0.4458780E-01 -0.4441471E-01 0.1730903E-03
79 -1.840002 1.607651 2.452772 0.1277943E+00 0.5364067E+00 0.9233379E+00 0.4165220E+01 0.1640803E-01 0.1824949E+00 -0.2308882E+00 -0.4839326E-01
83 -2.027181 2.777312 1.548993 0.1141026E+00 0.4654312E+00 0.6922394E+00 0.3974204E+01 0.3890523E-02 0.1546435E+00 -0.1929291E+00 -0.3828566E-01
84 -2.219810 -2.894006 -1.725242 0.2215948E+00 0.8640490E+00 0.2740706E+01 0.6471536E+01 0.7602582E-02 0.3769967E+00 -0.5379811E+00 -0.1609844E+00
85 -2.243262 -2.862440 1.690163 0.2137315E+00 0.8540230E+00 0.2581362E+01 0.6164880E+01 0.1194327E-01 0.3617100E+00 -0.5099143E+00 -0.1482043E+00
89 0.042634 2.084407 -2.123465 0.6326555E-02 0.2506942E-01 0.9218105E-03 0.5948595E+00 0.1679876E+01 0.4799602E-02 -0.3331850E-02 0.1467752E-02
90 -1.758464 1.605208 -0.835108 0.4592323E-01 0.1816475E+00 0.8094821E-01 0.2234110E+01 0.2079643E-01 0.4718377E-01 -0.4895566E-01 -0.1771896E-02
97 -0.882197 3.600836 0.724871 0.1329641E+00 0.5370017E+00 0.9580085E+00 0.4444894E+01 0.1858536E-01 0.1889551E+00 -0.2436598E+00 -0.5470469E-01
99 -0.545371 2.456824 0.003313 0.4239973E-01 0.1813134E+00 0.7923797E-01 0.1959394E+01 0.2171198E-01 0.4502157E-01 -0.4471481E-01 0.3067644E-03
101 -0.200136 -3.513198 -1.704817 0.3376884E-02 0.1131997E-01 0.2377555E-03 0.4626951E+00 0.1137203E+00 0.2104899E-02 -0.1379805E-02 0.7250936E-03
102 -0.523591 0.611309 -0.000275 0.1740105E+00 0.4402815E+00 0.1085208E+01 0.8488712E+01 0.3835481E-02 0.2291062E+00 -0.3481420E+00 -0.1190358E+00
103 -0.584704 0.720463 3.314019 0.1314998E+00 0.5564930E+00 0.9823043E+00 0.4210774E+01 0.1079188E-01 0.1903849E+00 -0.2416466E+00 -0.5126168E-01
104 -0.540860 0.698960 -3.203527 0.1447717E+00 0.6067069E+00 0.1166594E+01 0.4533571E+01 0.1731296E-01 0.2157240E+00 -0.2797713E+00 -0.6404728E-01
105 -0.878736 3.567376 -0.755071 0.1182061E+00 0.4811030E+00 0.7533279E+00 0.4077945E+01 0.1747225E-01 0.1619301E+00 -0.2035845E+00 -0.4165439E-01
106 0.862876 -0.698316 -3.544646 0.1555735E+00 0.6158521E+00 0.1290293E+01 0.5035348E+01 0.5856887E-01 0.2318516E+00 -0.3097401E+00 -0.7788856E-01
109 -0.600011 -0.721935 3.263571 0.1178680E+00 0.5084409E+00 0.7927255E+00 0.3840307E+01 0.9773737E-02 0.1660972E+00 -0.2050841E+00 -0.3898697E-01
110 -0.032214 -0.033460 4.570969 0.2008846E+00 0.7665853E+00 0.2193616E+01 0.6193896E+01 0.5523659E-02 0.3256038E+00 -0.4595612E+00 -0.1339574E+00
111 -0.081395 0.015032 -4.487780 0.2244673E+00 0.8412333E+00 0.2740135E+01 0.6791283E+01 0.4463084E-02 0.3782494E+00 -0.5461905E+00 -0.1679411E+00
113 0.401146 -0.098977 0.663475 0.1775542E+00 0.4519974E+00 0.1146888E+01 0.8551235E+01 0.6516963E-02 0.2363802E+00 -0.3597611E+00 -0.1233809E+00
114 0.070123 4.596388 -0.027296 0.1982991E+00 0.7538349E+00 0.2125509E+01 0.6164127E+01 0.3162358E-02 0.3192531E+00 -0.4500474E+00 -0.1307943E+00
117 0.521890 -0.047853 -2.415316 0.5433625E-01 0.2162341E+00 0.1222282E+00 0.2484116E+01 0.1877129E-01 0.5842028E-01 -0.6278205E-01 -0.4361764E-02
122 1.748494 0.815690 -1.602846 0.3431343E-01 0.1311092E+00 0.3817442E-01 0.1904379E+01 0.7649607E-01 0.3225494E-01 -0.3173258E-01 0.5223642E-03
124 1.734037 0.813971 1.623763 0.3289858E-01 0.1243429E+00 0.3393361E-01 0.1871920E+01 0.6072568E-01 0.3042216E-01 -0.2975859E-01 0.6635753E-03
125 0.856146 0.725601 -3.505298 0.1383396E+00 0.5385216E+00 0.9882534E+00 0.4735009E+01 0.5059354E-01 0.1959996E+00 -0.2573689E+00 -0.6136923E-01
127 1.729076 -0.975944 1.614791 0.3764768E-01 0.1429704E+00 0.4836395E-01 0.2038280E+01 0.8941149E-01 0.3597065E-01 -0.3619869E-01 -0.2280394E-03
129 1.719301 -0.997399 -1.594856 0.3640202E-01 0.1518673E+00 0.5433433E-01 0.1814226E+01 0.1640612E-01 0.3679128E-01 -0.3561574E-01 0.1175543E-02
131 1.832755 2.369997 -1.590070 0.1483631E+00 0.6211430E+00 0.1230322E+01 0.4612802E+01 0.1097181E-01 0.2229076E+00 -0.2905294E+00 -0.6762182E-01
133 1.850890 2.394120 1.590918 0.1455796E+00 0.6058886E+00 0.1173786E+01 0.4581996E+01 0.1132162E-01 0.2166556E+00 -0.2818390E+00 -0.6518342E-01
134 2.029854 -2.635167 1.774821 0.2263077E+00 0.8704102E+00 0.2848676E+01 0.6653571E+01 0.2582686E-02 0.3863740E+00 -0.5551455E+00 -0.1687715E+00
135 2.814841 -1.757223 0.918548 0.1521798E+00 0.6177133E+00 0.1271034E+01 0.4838987E+01 0.9914313E-02 0.2274983E+00 -0.3005683E+00 -0.7307001E-01
136 2.014601 -2.705964 -1.764211 0.2025982E+00 0.7881247E+00 0.2270309E+01 0.6110513E+01 0.7726432E-02 0.3320143E+00 -0.4669975E+00 -0.1349832E+00
138 2.011351 1.546766 -2.722584 0.1263655E+00 0.4893704E+00 0.8094003E+00 0.4480810E+01 0.2842262E-01 0.1729274E+00 -0.2235122E+00 -0.5058479E-01
139 2.034893 1.577024 2.747231 0.1549984E+00 0.6006315E+00 0.1264508E+01 0.5131180E+01 0.3085279E-01 0.2285197E+00 -0.3068816E+00 -0.7836188E-01
140 3.025535 -0.830814 -2.021953 0.6372257E-01 0.2687882E+00 0.1987855E+00 0.2606304E+01 0.4241417E-02 0.7398736E-01 -0.8077767E-01 -0.6790311E-02
142 2.801713 -1.778397 -0.853763 0.1133247E+00 0.4885456E+00 0.7307879E+00 0.3743249E+01 0.4966291E-02 0.1576221E+00 -0.1931078E+00 -0.3548569E-01
143 2.006388 -1.587830 -2.762306 0.1004316E+00 0.4110842E+00 0.5336171E+00 0.3637473E+01 0.1634130E-01 0.1308185E+00 -0.1588660E+00 -0.2804747E-01
144 2.082056 -1.568474 2.750599 0.1420350E+00 0.5397542E+00 0.1031132E+01 0.4936389E+01 0.1775911E-01 0.2009772E+00 -0.2670159E+00 -0.6603867E-01
145 3.033124 -0.821825 2.003168 0.7749245E-01 0.3086869E+00 0.2784577E+00 0.3144324E+01 0.1101021E-01 0.9188996E-01 -0.1066082E+00 -0.1471824E-01
146 3.247236 2.372805 2.247176 0.2249327E+00 0.8155843E+00 0.2682719E+01 0.7029082E+01 0.6528399E-02 0.3747978E+00 -0.5456994E+00 -0.1709017E+00
147 2.835907 1.747265 0.891701 0.1237819E+00 0.5143514E+00 0.8265267E+00 0.4118907E+01 0.1129929E-01 0.1739988E+00 -0.2194097E+00 -0.4541094E-01
148 2.842083 1.745392 -0.880878 0.1453126E+00 0.5970659E+00 0.1163312E+01 0.4635497E+01 0.1828267E-01 0.2148317E+00 -0.2803969E+00 -0.6556523E-01
149 3.385901 -2.295837 -2.265608 0.1905022E+00 0.7137025E+00 0.1933290E+01 0.6089701E+01 0.2352259E-01 0.3000435E+00 -0.4216614E+00 -0.1216179E+00
150 3.389370 -2.271784 2.266185 0.2173796E+00 0.7913480E+00 0.2501883E+01 0.6843482E+01 0.1324407E-01 0.3575403E+00 -0.5172436E+00 -0.1597033E+00
151 3.049184 0.887598 -2.023169 0.1827371E+00 0.7145921E+00 0.1816896E+01 0.5674566E+01 0.3594386E-01 0.2880570E+00 -0.3974660E+00 -0.1094090E+00
152 3.042389 0.878496 2.009377 0.1755977E+00 0.6897660E+00 0.1674176E+01 0.5501015E+01 0.4466382E-01 0.2730615E+00 -0.3736816E+00 -0.1006200E+00
153 3.227188 2.384655 -2.240641 0.2235066E+00 0.8125589E+00 0.2650371E+01 0.6980859E+01 0.1003170E-01 0.3717748E+00 -0.5404098E+00 -0.1686350E+00
155 -3.059689 -2.070989 -0.808826 0.1486837E+00 0.5662217E+00 0.1145660E+01 0.5078462E+01 0.6008674E-01 0.2141843E+00 -0.2868131E+00 -0.7262885E-01
156 -3.066140 -2.053459 0.807343 0.1164209E+00 0.4432024E+00 0.6692389E+00 0.4315810E+01 0.2982443E-01 0.1535661E+00 -0.1963317E+00 -0.4276553E-01
157 -3.310637 -2.100611 -2.313088 0.2179827E+00 0.8146522E+00 0.2570418E+01 0.6678479E+01 0.2134809E-01 0.3624686E+00 -0.5212742E+00 -0.1588056E+00
158 -3.349331 -2.128546 2.334582 0.2171170E+00 0.8015386E+00 0.2524545E+01 0.6742872E+01 0.2196532E-01 0.3587845E+00 -0.5171843E+00 -0.1583998E+00
159 -3.062553 2.080297 -0.829222 0.1602443E+00 0.6176133E+00 0.1353539E+01 0.5274735E+01 0.3731788E-01 0.2386750E+00 -0.3229467E+00 -0.8427167E-01
160 -3.052519 2.074492 0.792922 0.9743306E-01 0.4046562E+00 0.5038927E+00 0.3513211E+01 0.1105000E-01 0.1266778E+00 -0.1521916E+00 -0.2551376E-01
161 -3.289956 2.229243 2.342396 0.1962904E+00 0.7463297E+00 0.2079103E+01 0.6121353E+01 0.3643271E-02 0.3147444E+00 -0.4429064E+00 -0.1281620E+00
162 -3.229139 2.215324 -2.346536 0.2213731E+00 0.8194790E+00 0.2630510E+01 0.6812139E+01 0.5377909E-02 0.3691800E+00 -0.5334903E+00 -0.1643103E+00
163 -0.561323 -0.686045 -3.198637 0.1424234E+00 0.5959394E+00 0.1127224E+01 0.4491383E+01 0.1691985E-01 0.2108479E+00 -0.2727110E+00 -0.6186306E-01
164 -0.576152 -0.762622 -0.009416 0.1844685E+00 0.4804236E+00 0.1259018E+01 0.8574181E+01 0.2780881E-01 0.2517055E+00 -0.3833052E+00 -0.1315996E+00
165 0.499414 -0.051540 2.438753 0.4752350E-01 0.2003716E+00 0.1018302E+00 0.2144328E+01 0.1649269E-01 0.5129785E-01 -0.5250282E-01 -0.1204967E-02
166 0.578452 3.276181 0.695650 0.1185375E+00 0.5086097E+00 0.8042964E+00 0.3875444E+01 0.1352659E-01 0.1668970E+00 -0.2066415E+00 -0.3974454E-01
167 0.556587 3.253534 -0.712769 0.1164326E+00 0.5013236E+00 0.7754744E+00 0.3816097E+01 0.1578412E-01 0.1632664E+00 -0.2012019E+00 -0.3793552E-01
168 0.918973 -0.700187 3.546238 0.1131498E+00 0.4702573E+00 0.6956522E+00 0.3878829E+01 0.3905479E-01 0.1543782E+00 -0.1911921E+00 -0.3681389E-01
169 0.408739 -0.095154 -0.666057 0.1758786E+00 0.4465433E+00 0.1121236E+01 0.8519968E+01 0.1367071E-02 0.2329462E+00 -0.3542565E+00 -0.1213104E+00
170 0.875010 0.748304 3.535322 0.1061092E+00 0.4364277E+00 0.6018292E+00 0.3755109E+01 0.1548346E-01 0.1410227E+00 -0.1729384E+00 -0.3191576E-01
171 1.299042 -0.749137 2.384703 0.2733222E-01 0.1106935E+00 0.1896059E-01 0.1543889E+01 0.3498845E+02 0.2556968E-01 -0.2346599E-01 0.2103690E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -1.141899 0.005712 -1.586196 0.5528520E-02 0.2176423E-01 0.1707370E-03 0.5472906E+00 -0.2402133E+00 0.4123679E-02 -0.2806299E-02 0.1317379E-02
70 -2.300815 -0.032403 -0.020839 0.5335469E-02 0.2177022E-01 0.2179222E-03 0.5156694E+00 -0.5263058E+00 0.4096130E-02 -0.2749705E-02 0.1346425E-02
82 -1.955803 2.785396 0.000453 0.1167493E-01 0.4844964E-01 0.1058177E-02 0.8545678E+00 -0.8530507E+00 0.9800086E-02 -0.7487762E-02 0.2312324E-02
86 -1.111379 0.015718 1.649908 0.5154047E-02 0.1878780E-01 0.1289775E-03 0.5640503E+00 -0.3272242E+00 0.3572853E-02 -0.2448756E-02 0.1124097E-02
98 0.009216 1.626804 1.677172 0.4017004E-02 0.1578372E-01 0.1073745E-03 0.4431739E+00 -0.2124989E+00 0.2922076E-02 -0.1898221E-02 0.1023855E-02
115 0.033299 1.570589 -1.581347 0.4764884E-02 0.1953950E-01 0.1566311E-03 0.4758319E+00 -0.3179560E+00 0.3643981E-02 -0.2403085E-02 0.1240895E-02
116 1.133840 1.495993 0.014090 0.4203452E-02 0.1609577E-01 0.9602266E-04 0.4687179E+00 -0.1530400E+00 0.2996978E-02 -0.1970012E-02 0.1026965E-02
119 2.351209 0.046370 0.005650 0.3690869E-02 0.1506284E-01 0.1014306E-03 0.4032621E+00 -0.2350008E+00 0.2763568E-02 -0.1761426E-02 0.1002142E-02
137 1.972726 -0.024652 -2.713622 0.1119030E-01 0.5033997E-01 0.1168459E-02 0.7663659E+00 -0.7821385E+00 0.9997447E-02 -0.7409901E-02 0.2587546E-02
141 1.937477 0.022357 2.680300 0.1133590E-01 0.5057575E-01 0.1056226E-02 0.7794070E+00 -0.6600389E+00 0.1007175E-01 -0.7499570E-02 0.2572184E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 165 1 13 2.381712 2.384005 29
2 103 1 24 1.964999 1.965205 28
3 109 1 26 2.002648 2.003001 30
4 170 1 33 2.054054 2.054304 27
5 168 1 39 2.030141 2.030425 25
6 110 1 41 1.811174 1.811182 28
7 113 2 13 1.720348 1.720378 23
8 164 2 14 1.702391 1.702469 24
9 169 2 15 1.724423 1.724457 24
10 102 2 16 1.728136 1.728144 21
11 117 3 15 2.336215 2.337916 28
12 163 3 23 1.933535 1.934008 27
13 104 3 25 1.929100 1.929628 26
14 106 3 34 1.910594 1.911071 27
15 125 3 40 1.957100 1.957623 25
16 111 3 43 1.768305 1.768313 23
17 99 4 16 2.422591 2.424779 31
18 166 4 22 2.002180 2.002450 26
19 167 4 27 2.009765 2.010036 27
20 97 4 35 1.969857 1.970106 28
21 105 4 38 2.014443 2.014736 28
22 114 4 44 1.816097 1.816104 25
23 127 5 13 2.487756 2.489371 29
24 135 5 18 1.910776 1.911094 25
25 134 5 28 1.765280 1.765316 24
26 145 5 29 2.191209 2.191626 26
27 144 5 39 1.949523 1.950028 25
28 150 5 45 1.781670 1.781697 23
29 122 6 15 2.530646 2.532071 29
30 148 6 20 1.927080 1.927531 25
31 131 6 27 1.921565 1.921962 26
32 151 6 31 1.849522 1.849880 24
33 138 6 40 1.993043 1.993528 27
34 153 6 46 1.770597 1.770602 24
35 90 7 16 2.405664 2.407308 30
36 65 7 19 1.851501 1.851860 25
37 76 7 25 1.993500 1.993845 26
38 159 7 32 1.900397 1.900758 25
39 60 7 38 1.960171 1.960661 27
40 162 7 47 1.773914 1.773927 24
41 54 8 14 2.382073 2.384372 31
42 67 8 17 2.037616 2.037852 26
43 75 8 26 1.930101 1.930416 27
44 156 8 30 2.026657 2.027121 25
45 85 8 37 1.786443 1.786533 26
46 158 8 48 1.781949 1.781967 24
47 56 9 14 2.316292 2.318655 30
48 68 9 19 2.134831 2.135184 28
49 73 9 23 1.984999 1.985429 27
50 155 9 30 1.929172 1.929726 26
51 84 9 36 1.772706 1.772739 25
52 157 9 49 1.780166 1.780184 24
53 78 10 16 2.428995 2.430697 30
54 64 10 17 1.931459 1.931715 27
55 79 10 24 1.975617 1.975757 27
56 160 10 32 2.088123 2.088362 25
57 83 10 35 2.030234 2.030475 27
58 161 10 50 1.820104 1.820114 27
59 124 11 13 2.550954 2.552409 29
60 147 11 20 1.989674 1.990116 27
61 133 11 22 1.928644 1.929062 26
62 152 11 29 1.863642 1.864083 23
63 139 11 33 1.912087 1.912495 25
64 146 11 51 1.768172 1.768175 23
65 129 12 15 2.485886 2.488202 29
66 142 12 18 2.015833 2.016138 25
67 136 12 21 1.807802 1.807835 23
68 140 12 31 2.263800 2.264052 26
69 143 12 34 2.075813 2.076061 25
70 149 12 42 1.832477 1.832489 27
71 171 13 39 2.563863 2.569746 29
72 61 17 19 3.175894 3.183363 35
73 101 21 36 3.473009 3.473588 37
74 89 25 27 3.191494 3.193677 37
75 58 28 37 3.515398 3.516078 37

Timing

Factor
Cpu 249155.26
System 650.04
Elapsed 251112.94


Report data Creative Commons License
This HTML file Creative Commons License