GENERAL INFO

Title: /AsMoW As01Mo06W05O39-3H-iso-20162883
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115662
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo6O39W5
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: -4
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 2.01

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.07
Elapsed 1.90

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.60
System 0.06
Elapsed 2.45

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.05

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -358.1024 eV
Kinetic Energy 409.5565 eV
Coulomb (Steric+OrbInt) Energy -116.0781 eV
XC Energy -361.5448 eV
Solvation -18.7105 eV
Total Bonding Energy -444.8793 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000077688
Orthogonalized Fragments: 0.00039799047374
SCF: 0.00024328114719

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
0.94328674 -0.68895472 0.78366480 1.40661971

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.93235372 6.68740722 -0.41112394 11.21332605 10.17590477 8.71902767

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.444897 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.944 41.155 224.419 314.517
Internal Energy (kcal.mol-1): 0.889 0.889 139.228 141.005
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.460 225.422
G (kJ.mol-1 // kcal.mol-1) -42724.2 // -10211.3

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.090628 -2.625671 2.496614
Mo 0.118269 2.561548 -2.497581
Mo -0.065900 2.567553 2.533219
Mo 2.598612 2.511567 -0.050050
Mo -2.499519 0.100754 2.648929
Mo 2.553640 -0.207389 2.613361
As -0.059511 -0.053334 -0.048659
W 2.501554 -2.558844 -0.004983
W -2.592260 2.488578 0.166014
W -2.680584 -2.471286 -0.112738
W -2.558691 -0.079792 -2.587678
W 2.589944 0.127275 -2.586047
O 0.947312 -1.026868 0.931350
O -1.086926 -0.995019 -1.006658
O 0.969795 0.923795 -0.996076
O -0.974183 0.962714 0.980813
O -3.018069 -1.139769 1.211137
O 3.067781 -1.107440 -1.113835
O -3.010502 1.106343 -1.120307
O 3.000743 1.194116 1.215901
O 1.363203 -1.248826 -3.085263
O 1.140428 1.202022 2.988951
O -1.148325 1.070816 -3.029193
O -1.148167 -1.141782 3.059558
O -1.181501 2.945370 -1.173536
O -1.201285 -2.985953 1.186342
O 1.123924 3.055087 1.097742
O 1.217466 -3.083233 -1.144532
O 3.409357 -1.476869 1.575854
O -3.525515 -1.505819 -1.486575
O 3.430532 1.529389 -1.485962
O -3.443419 1.497960 1.548007
O 1.451135 -1.483631 3.466193
O 1.532105 1.461851 -3.431690
O -1.530612 1.572051 3.426006
O -1.895771 -1.611137 -3.562358
O -1.612775 -3.555263 -1.355166
O -1.536811 3.411971 1.475918
O 1.554363 -3.404583 1.566966
O 1.521735 3.388329 -1.545118
O -0.226476 -3.795308 3.719531
O 3.866175 -0.096191 -3.737372
O -0.216366 3.715080 -3.731212
O 0.231869 3.795999 3.704135
O 3.778280 -3.724567 -0.205354
O 3.761977 3.744797 0.248202
O -3.791735 3.688090 -0.189271
O -3.910327 -3.633014 0.262261
O -3.793249 0.382649 -3.712151
O -3.701663 -0.199887 3.844684
O 3.708661 0.170260 3.834155
H -1.586746 -2.353134 -2.985191
H -0.632624 -3.419267 -1.241952
H 1.176224 -1.983088 -2.423036

Total CPs

Type CP Number
3,-3 54
3,+1 40
3,-1 82
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.090628 -2.625671 2.496614 0.1240648E+06
2 0.118269 2.561548 -2.497581 0.1240648E+06
3 -0.065900 2.567553 2.533219 0.1240648E+06
4 2.598612 2.511567 -0.050050 0.1240649E+06
5 -2.499519 0.100754 2.648929 0.1240648E+06
6 2.553640 -0.207389 2.613361 0.1240649E+06
7 -0.059511 -0.053334 -0.048659 0.4276081E+05
8 2.501554 -2.558844 -0.004983 0.4361414E+07
9 -2.592260 2.488578 0.166014 0.4361414E+07
10 -2.680584 -2.471286 -0.112738 0.4361414E+07
11 -2.558691 -0.079792 -2.587678 0.4361414E+07
12 2.589944 0.127275 -2.586047 0.4361414E+07
13 0.947312 -1.026868 0.931350 0.3190195E+03
14 -1.086926 -0.995019 -1.006658 0.3190628E+03
15 0.969795 0.923795 -0.996076 0.3190241E+03
16 -0.974183 0.962714 0.980813 0.3190100E+03
17 -3.018069 -1.139769 1.211137 0.3189365E+03
18 3.067781 -1.107440 -1.113835 0.3188579E+03
19 -3.010502 1.106343 -1.120307 0.3188721E+03
20 3.000743 1.194116 1.215901 0.3190406E+03
21 1.363203 -1.248826 -3.085263 0.3187327E+03
22 1.140428 1.202022 2.988951 0.3190459E+03
23 -1.148325 1.070816 -3.029193 0.3189435E+03
24 -1.148167 -1.141782 3.059558 0.3190392E+03
25 -1.181501 2.945370 -1.173536 0.3189632E+03
26 -1.201285 -2.985953 1.186342 0.3189934E+03
27 1.123924 3.055087 1.097742 0.3190180E+03
28 1.217466 -3.083233 -1.144532 0.3191717E+03
29 3.409357 -1.476869 1.575854 0.3191350E+03
30 -3.525515 -1.505819 -1.486575 0.3189845E+03
31 3.430532 1.529389 -1.485962 0.3190486E+03
32 -3.443419 1.497960 1.548007 0.3190382E+03
33 1.451135 -1.483631 3.466193 0.3191109E+03
34 1.532105 1.461851 -3.431690 0.3190339E+03
35 -1.530612 1.572051 3.426006 0.3191037E+03
36 -1.895771 -1.611137 -3.562358 0.3187351E+03
37 -1.612775 -3.555263 -1.355166 0.3187327E+03
38 -1.536811 3.411971 1.475918 0.3190407E+03
39 1.554363 -3.404583 1.566966 0.3190573E+03
40 1.521735 3.388329 -1.545118 0.3191266E+03
41 -0.226476 -3.795308 3.719531 0.3195085E+03
42 3.866175 -0.096191 -3.737372 0.3193497E+03
43 -0.216366 3.715080 -3.731212 0.3195098E+03
44 0.231869 3.795999 3.704135 0.3194991E+03
45 3.778280 -3.724567 -0.205354 0.3193226E+03
46 3.761977 3.744797 0.248202 0.3195057E+03
47 -3.791735 3.688090 -0.189271 0.3193599E+03
48 -3.910327 -3.633014 0.262261 0.3193585E+03
49 -3.793249 0.382649 -3.712151 0.3193551E+03
50 -3.701663 -0.199887 3.844684 0.3195040E+03
51 3.708661 0.170260 3.834155 0.3195002E+03
52 -1.586746 -2.353134 -2.985191 0.4499985E+00
53 -0.632624 -3.419267 -1.241952 0.4418890E+00
54 1.176224 -1.983088 -2.423036 0.4293855E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.331197 -1.277449 -2.679227 0.3647491E-02 0.1437413E-01 0.1576000E-03 0.4143384E+00 -0.1358098E+01 0.2643845E-02 -0.1694157E-02 0.9496880E-03
57 -2.919583 0.177154 0.241584 0.5629557E-02 0.2350427E-01 0.5758009E-03 0.5223041E+00 -0.2106216E+01 0.4428894E-02 -0.2981720E-02 0.1447173E-02
58 -2.174976 1.046714 1.426366 0.2673506E-01 0.1047050E+00 0.1388422E-01 0.1573189E+01 -0.2813823E+01 0.2431420E-01 -0.2245215E-01 0.1862051E-02
60 -2.282234 -1.104546 -1.351174 0.2975871E-01 0.1195121E+00 0.1945557E-01 0.1647751E+01 -0.3786826E+01 0.2812393E-01 -0.2636984E-01 0.1754085E-02
61 -1.704330 -0.521160 0.570569 0.9154196E-02 0.3510180E-01 0.1029381E-02 0.7864132E+00 -0.1501452E+01 0.7000488E-02 -0.5225527E-02 0.1774962E-02
62 -1.135013 1.334031 2.181071 0.2659366E-01 0.1070733E+00 0.1653811E-01 0.1524856E+01 -0.6939709E+01 0.2464852E-01 -0.2252872E-01 0.2119802E-02
64 -2.186401 -2.202290 -2.060976 0.1065675E-01 0.4672485E-01 0.1450586E-02 0.7610962E+00 -0.1264757E+01 0.9269230E-02 -0.6857247E-02 0.2411983E-02
66 -2.911877 -0.150167 -0.093639 0.5739464E-02 0.2347918E-01 0.6588330E-03 0.5399861E+00 -0.5448871E+01 0.4441464E-02 -0.3013134E-02 0.1428330E-02
67 -1.690962 0.540884 -0.492076 0.9927253E-02 0.3857179E-01 0.1233225E-02 0.8192036E+00 -0.1491753E+01 0.7745222E-02 -0.5847495E-02 0.1897727E-02
70 1.674693 -0.542378 -0.537702 0.8824993E-02 0.3481714E-01 0.9304423E-03 0.7458946E+00 -0.1403906E+01 0.6884936E-02 -0.5065587E-02 0.1819348E-02
74 0.066382 -2.947167 0.084498 0.4867648E-02 0.1921922E-01 0.4328880E-03 0.5012749E+00 -0.3461456E+01 0.3604625E-02 -0.2404444E-02 0.1200180E-02
79 -1.757934 -1.729292 1.803459 0.1206449E-01 0.6031734E-01 0.2425186E-02 0.7250249E+00 -0.1247295E+01 0.1187504E-01 -0.8670742E-02 0.3204296E-02
82 -0.218251 2.912115 0.161562 0.5477480E-02 0.2282146E-01 0.5525042E-03 0.5139306E+00 -0.2202698E+01 0.4292270E-02 -0.2879175E-02 0.1413095E-02
84 -0.549363 0.519377 -1.673841 0.9226219E-02 0.3581278E-01 0.1082344E-02 0.7809348E+00 -0.1514449E+01 0.7134106E-02 -0.5315018E-02 0.1819088E-02
91 -1.747798 1.685017 -1.763723 0.1200498E-01 0.5956701E-01 0.2375219E-02 0.7281314E+00 -0.1260802E+01 0.1173503E-01 -0.8578302E-02 0.3156726E-02
95 -1.555177 -2.043736 -1.960209 0.1043646E-01 0.4586732E-01 0.1374770E-02 0.7487983E+00 -0.1242455E+01 0.9075610E-02 -0.6684391E-02 0.2391220E-02
96 -0.534746 -0.567078 1.679126 0.8235904E-02 0.3189054E-01 0.8095194E-03 0.7257774E+00 -0.1441926E+01 0.6279483E-02 -0.4586331E-02 0.1693152E-02
97 1.435133 2.127747 -1.031968 0.2542677E-01 0.9919246E-01 0.1214456E-01 0.1527401E+01 -0.2617281E+01 0.2284486E-01 -0.2089160E-01 0.1953259E-02
98 -0.617890 -1.666813 0.516942 0.8982439E-02 0.3447950E-01 0.1001987E-02 0.7757279E+00 -0.1512818E+01 0.6861029E-02 -0.5102183E-02 0.1758845E-02
100 -0.553179 1.614908 -0.560813 0.8971818E-02 0.3456667E-01 0.9799506E-03 0.7722473E+00 -0.1476995E+01 0.6873362E-02 -0.5105057E-02 0.1768305E-02
101 -1.062622 2.163082 1.382441 0.2759587E-01 0.1098677E+00 0.1556896E-01 0.1580581E+01 -0.3012216E+01 0.2554689E-01 -0.2362687E-01 0.1920026E-02
103 0.515849 1.679266 0.484273 0.7981606E-02 0.3113650E-01 0.7564581E-03 0.7054950E+00 -0.1421728E+01 0.6104693E-02 -0.4425262E-02 0.1679431E-02
104 2.163265 -1.310295 1.156953 0.2635914E-01 0.1063480E+00 0.1646539E-01 0.1512757E+01 -0.7731433E+01 0.2442795E-01 -0.2226890E-01 0.2159058E-02
107 0.373707 -1.773329 -0.723815 0.7241346E-02 0.2771935E-01 0.7823091E-03 0.6737968E+00 -0.1908440E+01 0.5398109E-02 -0.3866380E-02 0.1531729E-02
111 0.455537 -0.801684 -1.765991 0.5906228E-02 0.2309407E-01 0.5282046E-03 0.5758328E+00 -0.1839225E+01 0.4403109E-02 -0.3032700E-02 0.1370409E-02
112 0.552867 0.472547 1.664251 0.7846434E-02 0.3067102E-01 0.7487844E-03 0.6961009E+00 -0.1443145E+01 0.6001425E-02 -0.4335095E-02 0.1666330E-02
116 -0.184278 -2.297460 -1.096844 0.7273753E-02 0.2875659E-01 0.8389406E-03 0.6543447E+00 -0.1860018E+01 0.5576796E-02 -0.3964443E-02 0.1612353E-02
117 1.178120 -1.262548 2.170941 0.2504973E-01 0.9990462E-01 0.1465682E-01 0.1479219E+01 -0.9663262E+01 0.2280831E-01 -0.2064046E-01 0.2167850E-02
121 0.174614 2.907441 -0.226521 0.5496451E-02 0.2288423E-01 0.5718839E-03 0.5154826E+00 -0.2412610E+01 0.4305556E-02 -0.2890055E-02 0.1415502E-02
127 1.675249 0.497638 0.552711 0.7477929E-02 0.2906705E-01 0.6682895E-03 0.6779242E+00 -0.1435266E+01 0.5665560E-02 -0.4064359E-02 0.1601202E-02
128 0.159307 -0.134905 2.955486 0.5126943E-02 0.2094268E-01 0.4817447E-03 0.5015856E+00 -0.2426811E+01 0.3928136E-02 -0.2620602E-02 0.1307534E-02
133 0.332750 -1.587114 -1.643705 0.5732405E-02 0.2264592E-01 0.5014916E-03 0.5587077E+00 -0.1795887E+01 0.4301506E-02 -0.2941531E-02 0.1359975E-02
136 1.095768 1.327883 -2.187675 0.2787697E-01 0.1121491E+00 0.1695660E-01 0.1574805E+01 -0.3678118E+01 0.2605039E-01 -0.2406350E-01 0.1986886E-02
138 1.901391 -1.787238 -1.724912 0.1456587E-01 0.6808452E-01 0.3591458E-02 0.8792761E+00 -0.1414673E+01 0.1384180E-01 -0.1066247E-01 0.3179331E-02
140 1.251725 -2.203912 1.185154 0.2911105E-01 0.1206842E+00 0.2191333E-01 0.1572990E+01 -0.1980712E+02 0.2802382E-01 -0.2587659E-01 0.2147224E-02
141 1.730039 1.802143 1.740521 0.1208748E-01 0.6024704E-01 0.2441963E-02 0.7281775E+00 -0.1267002E+01 0.1186911E-01 -0.8676465E-02 0.3192648E-02
145 2.166154 1.344006 -1.072522 0.2646791E-01 0.1059502E+00 0.1539012E-01 0.1528894E+01 -0.4218161E+01 0.2440780E-01 -0.2232807E-01 0.2079739E-02
150 1.973207 -1.980850 2.020638 0.1192570E-01 0.5511739E-01 0.1642768E-02 0.7782717E+00 -0.1059711E+01 0.1097358E-01 -0.8167808E-02 0.2805770E-02
155 2.945870 0.173913 -0.085426 0.5216354E-02 0.2145896E-01 0.5511531E-03 0.5038287E+00 -0.4369334E+01 0.4026978E-02 -0.2689216E-02 0.1337761E-02
158 2.952282 -0.142378 0.236722 0.5149943E-02 0.2114484E-01 0.4831272E-03 0.5005102E+00 -0.2323767E+01 0.3965106E-02 -0.2644004E-02 0.1321103E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -3.345579 -3.100028 0.089074 0.2467606E+00 0.9145656E+00 0.3322170E+01 0.7314612E+01 0.8516444E-03 0.4311648E+00 -0.6336881E+00 -0.2025234E+00
59 -3.114239 -1.945512 -0.848795 0.1675850E+00 0.6569708E+00 0.1518933E+01 0.5343090E+01 0.7740845E-01 0.2557557E+00 -0.3472688E+00 -0.9151303E-01
63 -3.240958 3.137484 -0.025511 0.2466469E+00 0.9086540E+00 0.3303916E+01 0.7356546E+01 0.2443483E-02 0.4299655E+00 -0.6327675E+00 -0.2028020E+00
65 -2.841804 -1.759503 0.595889 0.1515671E+00 0.6336201E+00 0.1298150E+01 0.4685896E+01 0.1641454E-01 0.2293149E+00 -0.3002248E+00 -0.7090991E-01
68 -2.917278 -0.081507 -0.022939 0.5742563E-02 0.2320875E-01 0.7152084E-03 0.5467697E+00 0.5100470E+01 0.4396868E-02 -0.2991549E-02 0.1405319E-02
69 0.508070 -1.791875 1.681472 0.4487630E-01 0.1861251E+00 0.8301772E-01 0.2098151E+01 0.2111639E-01 0.4729245E-01 -0.4805363E-01 -0.7611798E-03
72 -2.798660 1.748778 -0.519118 0.1414057E+00 0.5991091E+00 0.1130004E+01 0.4414541E+01 0.1337442E-01 0.2100512E+00 -0.2703250E+00 -0.6027388E-01
73 -3.029730 1.949007 0.902905 0.1590699E+00 0.6208398E+00 0.1356079E+01 0.5183385E+01 0.5199040E-01 0.2375588E+00 -0.3199076E+00 -0.8234884E-01
75 -2.088779 -3.031456 -0.758489 0.1390517E+00 0.5109512E+00 0.9689688E+00 0.5033393E+01 0.1071245E+00 0.1923176E+00 -0.2568974E+00 -0.6457982E-01
77 -1.894632 -2.728199 0.572164 0.1101469E+00 0.4584465E+00 0.6458488E+00 0.3804331E+01 0.2492276E-01 0.1490779E+00 -0.1835441E+00 -0.3446622E-01
78 -1.843317 -1.693107 -0.544452 0.5242724E-01 0.2104334E+00 0.1127238E+00 0.2404881E+01 0.1530206E-01 0.5615836E-01 -0.5970837E-01 -0.3550016E-02
80 -1.746154 1.688263 0.560680 0.5027292E-01 0.2026794E+00 0.1022765E+00 0.2328237E+01 0.1451603E-01 0.5344180E-01 -0.5621375E-01 -0.2771949E-02
81 -1.840444 2.715478 -0.542177 0.1205628E+00 0.5054824E+00 0.7922203E+00 0.4011094E+01 0.1216322E-01 0.1687278E+00 -0.2110850E+00 -0.4235720E-01
83 -2.017359 2.964197 0.862499 0.1522522E+00 0.5984169E+00 0.1239089E+01 0.4998988E+01 0.4687496E-01 0.2243811E+00 -0.2991580E+00 -0.7477689E-01
85 -0.511790 1.732293 1.723112 0.4308321E-01 0.1787042E+00 0.7565766E-01 0.2041700E+01 0.1540246E-01 0.4498655E-01 -0.4529704E-01 -0.3104950E-03
86 -1.801945 0.537744 -2.806912 0.1664188E+00 0.6883532E+00 0.1570606E+01 0.5040487E+01 0.2023109E-01 0.2592937E+00 -0.3464991E+00 -0.8720538E-01
88 -1.707277 0.522022 1.779307 0.4248782E-01 0.1754186E+00 0.7257854E-01 0.2032255E+01 0.1135804E-01 0.4409041E-01 -0.4432617E-01 -0.2357588E-03
90 -1.976362 0.878805 3.038782 0.1409390E+00 0.5498486E+00 0.1026696E+01 0.4783603E+01 0.5924035E-01 0.2012355E+00 -0.2650088E+00 -0.6377334E-01
92 -1.633045 -2.745036 -2.382545 0.2215648E-01 0.7141789E-01 0.1754202E-01 0.1686453E+01 0.4291569E-01 0.1692144E-01 -0.1598840E-01 0.9330365E-03
99 -0.260482 -1.407923 -3.260257 0.4353077E-02 0.1657853E-01 0.4754596E-03 0.4823856E+00 0.6146100E-01 0.3096308E-02 -0.2047982E-02 0.1048326E-02
106 -0.557346 -1.839156 2.776857 0.1103269E+00 0.4540767E+00 0.6325357E+00 0.3851407E+01 0.1026143E-01 0.1485476E+00 -0.1835759E+00 -0.3502837E-01
108 0.112564 -1.998899 -1.033886 0.7725364E-02 0.2970535E-01 0.1406863E-02 0.7003419E+00 0.7316465E+00 0.5817720E-02 -0.4209104E-02 0.1608616E-02
110 -0.500012 0.435961 0.446207 0.1805328E+00 0.4825409E+00 0.1244948E+01 0.8235171E+01 0.4254156E-02 0.2459988E+00 -0.3713623E+00 -0.1253635E+00
113 0.005430 -3.291909 -1.208826 0.2762982E-01 0.8959002E-01 0.3171526E-01 0.1942303E+01 0.5205115E-02 0.2218213E-01 -0.2196675E-01 0.2153778E-03
114 -0.597622 -2.795667 1.801272 0.1547894E+00 0.6496092E+00 0.1338586E+01 0.4733654E+01 0.3565279E-01 0.2363942E+00 -0.3103862E+00 -0.7399195E-01
115 -0.077968 -3.250743 3.150893 0.2368024E+00 0.8558646E+00 0.2985350E+01 0.7297682E+01 0.2948874E-02 0.4028869E+00 -0.5918077E+00 -0.1889208E+00
118 -0.545913 1.773921 -2.760866 0.1060843E+00 0.4431323E+00 0.5866078E+00 0.3696846E+01 0.5347664E-02 0.1421134E+00 -0.1734437E+00 -0.3133031E-01
119 -0.838359 2.031613 2.983141 0.1222661E+00 0.4766061E+00 0.7524275E+00 0.4354756E+01 0.3943509E-01 0.1659137E+00 -0.2126758E+00 -0.4676213E-01
120 -0.570860 2.745051 -1.794054 0.1471538E+00 0.6195012E+00 0.1201889E+01 0.4562368E+01 0.2683709E-01 0.2210166E+00 -0.2871578E+00 -0.6614125E-01
122 -0.013658 2.912499 -0.043684 0.5556955E-02 0.2230392E-01 0.7089278E-03 0.5386334E+00 0.2034862E+01 0.4217889E-02 -0.2859797E-02 0.1358092E-02
123 -0.840224 2.990298 1.963887 0.1177415E+00 0.4598572E+00 0.6917890E+00 0.4238438E+01 0.3277409E-01 0.1578544E+00 -0.2007445E+00 -0.4289008E-01
124 -0.059628 3.177751 -3.157815 0.2367204E+00 0.8588385E+00 0.2992344E+01 0.7268217E+01 0.1331572E-02 0.4032324E+00 -0.5917552E+00 -0.1885228E+00
125 0.092182 3.224569 3.159413 0.2360987E+00 0.8492228E+00 0.2954930E+01 0.7318368E+01 0.3137754E-02 0.4004923E+00 -0.5886790E+00 -0.1881866E+00
126 0.239963 -1.151530 -1.917668 0.6254209E-02 0.2475838E-01 0.9223676E-03 0.5908967E+00 0.2972834E+00 0.4735966E-02 -0.3282336E-02 0.1453630E-02
129 0.804882 -2.011740 2.985760 0.1106055E+00 0.4281519E+00 0.5988579E+00 0.4101816E+01 0.2542287E-01 0.1445337E+00 -0.1820294E+00 -0.3749569E-01
130 0.424101 -0.523276 0.422535 0.1815289E+00 0.4839293E+00 0.1258858E+01 0.8287193E+01 0.4234595E-02 0.2477555E+00 -0.3745287E+00 -0.1267732E+00
131 0.531742 1.706371 -1.715299 0.4673338E-01 0.1933927E+00 0.9129438E-01 0.2160487E+01 0.7122835E-02 0.4964138E-01 -0.5093459E-01 -0.1293211E-02
132 0.572942 1.839179 2.756795 0.1541040E+00 0.6449379E+00 0.1324288E+01 0.4732805E+01 0.2737679E-01 0.2346715E+00 -0.3081086E+00 -0.7343705E-01
134 1.718211 -0.606740 1.738812 0.3777228E-01 0.1569758E+00 0.5513621E-01 0.1866677E+01 0.3158428E-01 0.3837193E-01 -0.3749991E-01 0.8720208E-03
135 0.435235 0.416483 -0.506236 0.1826494E+00 0.4901481E+00 0.1282517E+01 0.8266400E+01 0.1618556E-02 0.2505147E+00 -0.3784923E+00 -0.1279777E+00
137 0.866181 -3.017165 1.992929 0.1496878E+00 0.5825664E+00 0.1165956E+01 0.4991658E+01 0.7322224E-01 0.2182599E+00 -0.2908782E+00 -0.7261831E-01
139 1.210629 -2.332325 -1.987283 0.4654832E-01 0.1256200E+00 0.8966193E-01 0.3304160E+01 0.1750579E-01 0.3823119E-01 -0.4505738E-01 -0.6826189E-02
142 1.742927 0.514437 -1.755268 0.4574841E-01 0.1830754E+00 0.8113880E-01 0.2202638E+01 0.2318773E-01 0.4731460E-01 -0.4886036E-01 -0.1545754E-02
143 0.863522 2.979545 -1.982612 0.1550321E+00 0.6040713E+00 0.1261612E+01 0.5103811E+01 0.7395884E-01 0.2291396E+00 -0.3072614E+00 -0.7812178E-01
146 1.750661 1.686814 -0.515420 0.3822397E-01 0.1564217E+00 0.5593759E-01 0.1910773E+01 0.2238841E-01 0.3852389E-01 -0.3794235E-01 0.5815404E-03
147 3.171306 -0.005554 3.266222 0.2364268E+00 0.8447808E+00 0.2948550E+01 0.7373894E+01 0.2921193E-02 0.4003520E+00 -0.5895088E+00 -0.1891568E+00
148 1.806373 -2.836140 -0.615265 0.2093570E+00 0.8097145E+00 0.2416661E+01 0.6281940E+01 0.2828784E-02 0.3468932E+00 -0.4913577E+00 -0.1444645E+00
149 1.992492 -2.986156 0.828435 0.1178791E+00 0.4575554E+00 0.7035763E+00 0.4268061E+01 0.1887373E-01 0.1576290E+00 -0.2008691E+00 -0.4324014E-01
151 1.815477 2.780107 0.556303 0.1302341E+00 0.5389167E+00 0.9121377E+00 0.4278577E+01 0.6416119E-02 0.1858943E+00 -0.2370594E+00 -0.5116513E-01
152 2.018821 2.952365 -0.832207 0.1062845E+00 0.4128469E+00 0.5505455E+00 0.3980530E+01 0.2166716E-01 0.1372807E+00 -0.1713497E+00 -0.3406899E-01
153 1.806327 0.531547 2.793086 0.1052157E+00 0.4380553E+00 0.5763303E+00 0.3688798E+01 0.1422441E-01 0.1403383E+00 -0.1711627E+00 -0.3082445E-01
154 2.014965 0.839669 -3.019433 0.1589074E+00 0.6238277E+00 0.1360912E+01 0.5149782E+01 0.5467659E-01 0.2378286E+00 -0.3197003E+00 -0.8187171E-01
156 2.948901 0.081381 0.010094 0.5223384E-02 0.2102762E-01 0.6032465E-03 0.5153191E+00 0.4092556E+01 0.3956101E-02 -0.2655296E-02 0.1300804E-02
159 2.991930 -0.879989 2.049879 0.1704754E+00 0.6596862E+00 0.1545098E+01 0.5474930E+01 0.6397213E-01 0.2604367E+00 -0.3559518E+00 -0.9551513E-01
160 2.825670 -0.529978 -1.802390 0.1270165E+00 0.5219545E+00 0.8695165E+00 0.4237218E+01 0.2082015E-01 0.1791439E+00 -0.2277991E+00 -0.4865525E-01
161 2.770656 0.528386 1.875282 0.1054939E+00 0.4384069E+00 0.5807286E+00 0.3702102E+01 0.1446526E-01 0.1406939E+00 -0.1717862E+00 -0.3109222E-01
162 1.689291 -1.755397 0.455577 0.4964561E-01 0.1968728E+00 0.9839188E-01 0.2347265E+01 0.1111437E-01 0.5206683E-01 -0.5491546E-01 -0.2848627E-02
163 3.191814 -3.189761 -0.112500 0.2420760E+00 0.8919595E+00 0.3172857E+01 0.7264195E+01 0.1038591E-01 0.4186336E+00 -0.6142773E+00 -0.1956437E+00
164 3.019980 0.868114 -1.989134 0.1329391E+00 0.5334193E+00 0.9415153E+00 0.4473345E+01 0.2376068E-01 0.1883269E+00 -0.2432990E+00 -0.5497209E-01
165 2.793532 1.809311 0.621050 0.1564903E+00 0.6573857E+00 0.1373637E+01 0.4763635E+01 0.3182469E-01 0.2400454E+00 -0.3157443E+00 -0.7569893E-01
166 3.016870 1.981251 -0.811078 0.1395262E+00 0.5479844E+00 0.1011606E+01 0.4719958E+01 0.4864253E-01 0.1991000E+00 -0.2612040E+00 -0.6210394E-01
167 3.280562 0.006773 -3.209028 0.2466981E+00 0.8996997E+00 0.3278365E+01 0.7432332E+01 0.2994685E-02 0.4285694E+00 -0.6322139E+00 -0.2036445E+00
168 -3.050855 -0.831286 -1.993413 0.1116368E+00 0.4269474E+00 0.6118423E+00 0.4177514E+01 0.2172674E-02 0.1454737E+00 -0.1842105E+00 -0.3873683E-01
169 -3.142693 -0.059025 3.288182 0.2366831E+00 0.8506537E+00 0.2969757E+01 0.7336221E+01 0.1624297E-02 0.4018000E+00 -0.5909365E+00 -0.1891365E+00
170 -2.975579 0.834216 2.055492 0.1132989E+00 0.4421013E+00 0.6343128E+00 0.4134921E+01 0.3109258E-01 0.1498525E+00 -0.1891796E+00 -0.3932715E-01
171 -2.786216 0.548565 -1.802493 0.1396638E+00 0.5917443E+00 0.1106517E+01 0.4378097E+01 0.4423418E-02 0.2065705E+00 -0.2652049E+00 -0.5863440E-01
172 -3.226749 0.169317 -3.195835 0.2467934E+00 0.9143531E+00 0.3320594E+01 0.7317932E+01 0.4623722E-02 0.4311911E+00 -0.6337940E+00 -0.2026028E+00
173 -2.756268 -0.550732 1.885796 0.1227761E+00 0.5143582E+00 0.8141673E+00 0.4063221E+01 0.4549991E-02 0.1728077E+00 -0.2170258E+00 -0.4421811E-01
174 -2.200251 -0.907560 -3.075498 0.1492080E+00 0.5664568E+00 0.1166592E+01 0.5106224E+01 0.1261427E+00 0.2149284E+00 -0.2882426E+00 -0.7331422E-01
175 -0.559503 -0.505313 -0.509847 0.1888406E+00 0.5141663E+00 0.1382900E+01 0.8330453E+01 0.2132926E-01 0.2641627E+00 -0.3997837E+00 -0.1356211E+00
176 -0.851812 -3.447529 -1.265394 0.3203923E+00 -0.1667944E+01 0.5743696E+01 -0.6197764E+01 0.4180170E-02 0.1527395E+00 -0.7224651E+00 -0.5697256E+00
177 0.857601 1.967544 -2.969311 0.1116493E+00 0.4328575E+00 0.6108033E+00 0.4121245E+01 0.3018623E-01 0.1464726E+00 -0.1847308E+00 -0.3825819E-01
178 1.218764 -1.817669 -2.569683 0.3074858E+00 -0.1540990E+01 0.5231183E+01 -0.6264049E+01 0.3526099E-02 0.1453698E+00 -0.6759871E+00 -0.5306173E+00
179 1.957746 -0.882533 3.046274 0.1537389E+00 0.5961685E+00 0.1236277E+01 0.5099770E+01 0.6250988E-01 0.2260415E+00 -0.3030409E+00 -0.7699939E-01
180 1.939161 -0.616146 -2.822221 0.1569362E+00 0.6023680E+00 0.1312811E+01 0.5223437E+01 0.1138377E+00 0.2314959E+00 -0.3123999E+00 -0.8090396E-01
181 2.961870 -1.979160 0.827506 0.9194849E-01 0.3656909E+00 0.4107717E+00 0.3529718E+01 0.6247062E-02 0.1147312E+00 -0.1380397E+00 -0.2330850E-01
182 2.788446 -1.781804 -0.597269 0.1505388E+00 0.6222302E+00 0.1266176E+01 0.4717834E+01 0.1182080E-01 0.2260208E+00 -0.2964841E+00 -0.7046328E-01
183 3.220769 3.171580 0.108544 0.2371842E+00 0.8454692E+00 0.2965135E+01 0.7407270E+01 0.1541366E-02 0.4018540E+00 -0.5923407E+00 -0.1904867E+00
184 -1.781731 -0.561267 2.845158 0.1529077E+00 0.6358384E+00 0.1294418E+01 0.4738584E+01 0.3261156E-01 0.2315136E+00 -0.3040677E+00 -0.7255404E-01
185 -1.786689 -0.525801 -1.754168 0.5277585E-01 0.2112365E+00 0.1156308E+00 0.2422346E+01 0.1898703E-01 0.5652642E-01 -0.6024371E-01 -0.3717286E-02
186 -1.655598 -2.184605 -3.113272 0.3252187E+00 -0.1674133E+01 0.5915111E+01 -0.6330660E+01 0.1948921E-02 0.1625765E+00 -0.7436863E+00 -0.5811098E+00
187 0.563435 2.806698 1.770578 0.1363488E+00 0.5650944E+00 0.1010393E+01 0.4404644E+01 0.1259909E-01 0.1978924E+00 -0.2545112E+00 -0.5661879E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
71 -2.363151 0.022006 0.086630 0.5027077E-02 0.2073363E-01 0.2111795E-03 0.4903022E+00 -0.3704522E+00 0.3879177E-02 -0.2574947E-02 0.1304230E-02
76 -1.128100 -1.103820 1.167827 0.5197721E-02 0.2016936E-01 0.1476634E-03 0.5328554E+00 -0.1154237E+00 0.3809366E-02 -0.2576393E-02 0.1232974E-02
87 -1.121626 1.101829 -1.140372 0.5508848E-02 0.2148382E-01 0.1670824E-03 0.5511498E+00 -0.1526373E+00 0.4074004E-02 -0.2777052E-02 0.1296952E-02
89 0.052013 -0.044838 2.318508 0.4360291E-02 0.1769547E-01 0.1440833E-03 0.4531864E+00 -0.3800812E+00 0.3283384E-02 -0.2142901E-02 0.1140483E-02
93 -1.887526 -2.004283 -1.931985 0.1008755E-01 0.4510685E-01 0.8655869E-03 0.7194711E+00 -0.6607515E+00 0.8870021E-02 -0.6463328E-02 0.2406693E-02
94 -0.099513 -2.383740 -0.127703 0.4138782E-02 0.1664675E-01 0.1230895E-03 0.4416431E+00 -0.3491279E+00 0.3080788E-02 -0.1999889E-02 0.1080899E-02
102 0.004977 2.280591 -0.026743 0.4632733E-02 0.1891518E-01 0.1632978E-03 0.4690274E+00 -0.3298222E+00 0.3522185E-02 -0.2315576E-02 0.1206609E-02
105 0.960339 -1.170578 -1.243241 0.4569217E-02 0.1773607E-01 0.1473858E-03 0.4888310E+00 -0.5762443E+00 0.3317259E-02 -0.2200501E-02 0.1116758E-02
109 1.102245 1.077760 1.082325 0.4571082E-02 0.1779084E-01 0.1180394E-03 0.4876576E+00 -0.2484707E+00 0.3326633E-02 -0.2205557E-02 0.1121077E-02
144 2.321254 0.013490 0.065324 0.4378611E-02 0.1790609E-01 0.1475336E-03 0.4509965E+00 -0.3171844E+00 0.3320830E-02 -0.2165139E-02 0.1155691E-02
157 1.934533 -1.943712 1.979021 0.1192163E-01 0.5485962E-01 0.1461854E-02 0.7814833E+00 -0.9295836E+00 0.1092960E-01 -0.8144292E-02 0.2785307E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 69 1 13 2.395857 2.397618 30
2 106 1 24 2.013317 2.013948 27
3 114 1 26 1.875008 1.875630 26
4 129 1 33 2.023690 2.024471 27
5 137 1 39 1.900913 1.901664 26
6 115 1 41 1.721664 1.721681 23
7 130 2 13 1.709350 1.709363 22
8 175 2 14 1.691187 1.691231 21
9 135 2 15 1.706415 1.706431 26
10 110 2 16 1.711371 1.711376 23
11 131 3 15 2.379464 2.381174 30
12 118 3 23 2.027105 2.027595 26
13 120 3 25 1.894682 1.895229 27
14 177 3 34 2.020106 2.020907 25
15 143 3 40 1.886921 1.887593 29
16 124 3 43 1.721761 1.721780 24
17 85 4 16 2.410488 2.412148 30
18 132 4 22 1.878189 1.878710 29
19 187 4 27 1.927165 1.927696 26
20 119 4 35 1.983298 1.984080 27
21 123 4 38 1.998626 1.999586 29
22 125 4 44 1.723017 1.723030 24
23 162 5 13 2.374729 2.376307 30
24 182 5 18 1.912260 1.912649 25
25 148 5 28 1.795115 1.795205 27
26 181 5 29 2.119863 2.120490 27
27 149 5 39 2.020759 2.021327 26
28 163 5 45 1.740427 1.740446 24
29 146 6 15 2.463540 2.465181 31
30 165 6 20 1.870834 1.871337 28
31 151 6 27 1.946161 1.946735 26
32 166 6 31 1.928369 1.929191 28
33 152 6 40 2.040491 2.041253 28
34 183 6 46 1.721403 1.721414 24
35 80 7 16 2.368613 2.370346 30
36 72 7 19 1.933939 1.934388 28
37 81 7 25 1.998322 1.998726 28
38 73 7 32 1.901499 1.902040 28
39 83 7 38 1.918978 1.919577 28
40 63 7 47 1.733147 1.733152 22
41 78 8 14 2.349086 2.351240 30
42 65 8 17 1.907743 1.908303 27
43 77 8 26 2.034899 2.035230 26
44 59 8 30 1.879751 1.880305 27
45 75 8 37 1.964395 1.965803 27
46 56 8 48 1.732774 1.732780 22
47 185 9 14 2.345923 2.347762 27
48 171 9 19 1.940162 1.940519 25
49 86 9 23 1.872957 1.873368 29
50 168 9 30 2.044684 2.045276 27
51 174 9 36 1.932480 1.934011 24
52 172 9 49 1.732751 1.732757 21
53 88 10 16 2.419140 2.420672 31
54 173 10 17 1.968511 1.969065 25
55 184 10 24 1.881135 1.881785 26
56 170 10 32 2.013743 2.014644 27
57 90 10 35 1.925446 1.926193 28
58 169 10 50 1.722024 1.722039 24
59 134 11 13 2.465968 2.467679 31
60 161 11 20 2.029043 2.029611 28
61 153 11 22 2.030929 2.031572 29
62 159 11 29 1.849393 1.849970 24
63 179 11 33 1.889876 1.890534 24
64 147 11 51 1.722507 1.722525 22
65 142 12 15 2.405688 2.407554 30
66 160 12 18 1.979965 1.980423 28
67 180 12 21 1.909913 1.911316 25
68 164 12 31 1.970456 1.971079 28
69 154 12 34 1.901375 1.901971 26
70 167 12 42 1.733278 1.733282 22
71 126 14 21 3.223065 3.253668 35
72 108 14 28 3.112855 3.118546 35
73 68 17 19 3.237392 3.251613 35
74 156 18 20 3.275564 3.283778 35
75 99 21 36 3.313578 3.318087 35
76 178 21 54 1.006303 1.006398 18
77 122 25 27 3.238167 3.244514 35
78 113 28 53 1.882881 1.883684 26
79 139 28 54 1.687185 1.691512 25
80 186 36 52 0.989534 0.989658 21
81 92 37 52 2.025531 2.040599 28
82 176 37 53 0.995996 0.996141 22

Timing

Factor
Cpu 287776.74
System 707.52
Elapsed 289984.35


Report data Creative Commons License
This HTML file Creative Commons License