GENERAL INFO

Title: /AsMoW As01Mo02W09O39-1H-iso-32981760
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115941
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo2O39W9
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: -6
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 0.05
Elapsed 2.05

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.07
Elapsed 1.98

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.07
Elapsed 2.01

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.46

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.16

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -372.5949 eV
Kinetic Energy 409.5623 eV
Coulomb (Steric+OrbInt) Energy -56.9524 eV
XC Energy -389.0723 eV
Solvation -42.7015 eV
Total Bonding Energy -451.7588 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000068478
Orthogonalized Fragments: 0.00042122938741
SCF: 0.00030248832223

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
-0.15975921 -1.15016554 3.44113548 3.63177879

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.33798983 5.45041818 -2.88850752 17.93706744 6.84398977 3.40092239

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.873421 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.373 41.560 225.394 316.327
Internal Energy (kcal.mol-1): 0.889 0.889 125.811 127.589
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 215.387 221.349
G (kJ.mol-1 // kcal.mol-1) -43446.4 // -10383.9

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.091258 -2.606511 2.555177
Mo -0.067849 2.599562 2.519603
As -0.073540 -0.078213 -0.072088
W 0.115249 2.511908 -2.520141
W 2.459285 -2.614801 0.011042
W 2.613292 2.523472 -0.138192
W -2.575238 2.466966 0.085346
W -2.619362 -2.506486 -0.112310
W -2.517056 -0.235385 -2.703385
W -2.501371 0.136240 2.616778
W 2.524845 -0.146721 2.558320
W 2.500947 -0.018361 -2.651678
O 0.938092 -1.038372 0.916647
O -1.071365 -1.036268 -1.046244
O 0.959827 0.900361 -1.028196
O -0.973445 0.948065 0.966034
O -2.980389 -1.120204 1.157654
O 2.992485 -1.168876 -1.155026
O -2.998854 1.127920 -1.082531
O 2.980231 1.184045 1.199865
O 1.350970 -1.146165 -3.329941
O 1.104946 1.146715 2.996881
O -1.150444 1.139680 -2.995073
O -1.165376 -1.145595 3.052684
O -1.131253 2.992060 -1.109476
O -1.196653 -3.001437 1.219591
O 1.153690 3.036268 1.155267
O 1.190824 -3.255647 -1.047314
O 3.369714 -1.480373 1.558923
O -3.455726 -1.577122 -1.561679
O 3.446338 1.551034 -1.457388
O -3.422981 1.504753 1.570022
O 1.450411 -1.479590 3.453974
O 1.547941 1.565579 -3.398939
O -1.518479 1.524291 3.456557
O -1.848094 -1.411545 -3.817760
O -1.578462 -3.669670 -1.259272
O -1.523352 3.388403 1.541074
O 1.533686 -3.426994 1.613743
O 1.494248 3.414303 -1.461875
O -0.240250 -3.773735 3.788976
O 3.884004 -0.145536 -3.721496
O -0.216325 3.740388 -3.706899
O 0.248337 3.786494 3.742840
O 3.782899 -3.746826 -0.170946
O 3.780749 3.764327 0.223836
O -3.772056 3.702984 -0.218046
O -3.894052 -3.627937 0.267745
O -3.886168 0.379162 -3.610547
O -3.727342 -0.207037 3.805119
O 3.701430 0.201407 3.794614
H -0.601715 -3.450281 -1.257567

Total CPs

Type CP Number
3,-3 52
3,+1 41
3,-1 78
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.091258 -2.606511 2.555177 0.1240649E+06
2 -0.067849 2.599562 2.519603 0.1240649E+06
3 -0.073540 -0.078213 -0.072088 0.4276086E+05
4 0.115249 2.511908 -2.520141 0.4361414E+07
5 2.459285 -2.614801 0.011042 0.4361414E+07
6 2.613292 2.523472 -0.138192 0.4361415E+07
7 -2.575238 2.466966 0.085346 0.4361414E+07
8 -2.619362 -2.506486 -0.112310 0.4361414E+07
9 -2.517056 -0.235385 -2.703385 0.4361414E+07
10 -2.501371 0.136240 2.616778 0.4361414E+07
11 2.524845 -0.146721 2.558320 0.4361414E+07
12 2.500947 -0.018361 -2.651678 0.4361415E+07
13 0.938092 -1.038372 0.916647 0.3190260E+03
14 -1.071365 -1.036268 -1.046244 0.3190782E+03
15 0.959827 0.900361 -1.028196 0.3190243E+03
16 -0.973445 0.948065 0.966034 0.3190166E+03
17 -2.980389 -1.120204 1.157654 0.3188757E+03
18 2.992485 -1.168876 -1.155026 0.3188086E+03
19 -2.998854 1.127920 -1.082531 0.3189977E+03
20 2.980231 1.184045 1.199865 0.3188475E+03
21 1.350970 -1.146165 -3.329941 0.3193407E+03
22 1.104946 1.146715 2.996881 0.3189465E+03
23 -1.150444 1.139680 -2.995073 0.3188228E+03
24 -1.165376 -1.145595 3.052684 0.3189333E+03
25 -1.131253 2.992060 -1.109476 0.3188590E+03
26 -1.196653 -3.001437 1.219591 0.3189627E+03
27 1.153690 3.036268 1.155267 0.3189764E+03
28 1.190824 -3.255647 -1.047314 0.3192321E+03
29 3.369714 -1.480373 1.558923 0.3190085E+03
30 -3.455726 -1.577122 -1.561679 0.3189207E+03
31 3.446338 1.551034 -1.457388 0.3190426E+03
32 -3.422981 1.504753 1.570022 0.3189459E+03
33 1.450411 -1.479590 3.453974 0.3189976E+03
34 1.547941 1.565579 -3.398939 0.3189296E+03
35 -1.518479 1.524291 3.456557 0.3190099E+03
36 -1.848094 -1.411545 -3.817760 0.3192887E+03
37 -1.578462 -3.669670 -1.259272 0.3187260E+03
38 -1.523352 3.388403 1.541074 0.3190338E+03
39 1.533686 -3.426994 1.613743 0.3190278E+03
40 1.494248 3.414303 -1.461875 0.3189325E+03
41 -0.240250 -3.773735 3.788976 0.3194471E+03
42 3.884004 -0.145536 -3.721496 0.3192530E+03
43 -0.216325 3.740388 -3.706899 0.3193142E+03
44 0.248337 3.786494 3.742840 0.3194285E+03
45 3.782899 -3.746826 -0.170946 0.3192640E+03
46 3.780749 3.764327 0.223836 0.3192985E+03
47 -3.772056 3.702984 -0.218046 0.3192807E+03
48 -3.894052 -3.627937 0.267745 0.3193168E+03
49 -3.886168 0.379162 -3.610547 0.3192573E+03
50 -3.727342 -0.207037 3.805119 0.3193053E+03
51 3.701430 0.201407 3.794614 0.3193001E+03
52 -0.601715 -3.450281 -1.257567 0.4352760E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.671297 -0.541568 0.528162 0.9926581E-02 0.3789849E-01 0.1243628E-02 0.8336635E+00 -0.1550196E+01 0.7632856E-02 -0.5791089E-02 0.1841766E-02
54 -2.238414 -1.166403 -1.412642 0.3121349E-01 0.1288518E+00 0.2326406E-01 0.1654854E+01 -0.4583046E+01 0.3035993E-01 -0.2850691E-01 0.1853028E-02
56 0.072865 -3.046344 0.161005 0.5306383E-02 0.2123982E-01 0.5489980E-03 0.5237532E+00 -0.4456620E+01 0.4003487E-02 -0.2697020E-02 0.1306467E-02
59 -0.535288 1.611939 -0.557153 0.9073569E-02 0.3504438E-01 0.9781247E-03 0.7761727E+00 -0.1442659E+01 0.6974084E-02 -0.5187073E-02 0.1787011E-02
60 -2.888623 -0.296783 -0.292806 0.5989069E-02 0.2488863E-01 0.5321797E-03 0.5468620E+00 -0.1458468E+01 0.4715215E-02 -0.3208273E-02 0.1506942E-02
61 -2.895288 0.211878 0.258953 0.6338880E-02 0.2668949E-01 0.7478756E-03 0.5605665E+00 -0.2159070E+01 0.5071633E-02 -0.3470894E-02 0.1600739E-02
69 0.540410 1.666196 0.474799 0.7372382E-02 0.2871502E-01 0.6361776E-03 0.6701680E+00 -0.1409149E+01 0.5587666E-02 -0.3996576E-02 0.1591090E-02
71 -2.175989 1.195972 1.257146 0.2827669E-01 0.1129561E+00 0.1829941E-01 0.1601098E+01 -0.5866599E+01 0.2636159E-01 -0.2448415E-01 0.1877435E-02
72 -1.756359 -1.733063 1.793269 0.1237546E-01 0.6200289E-01 0.2555939E-02 0.7358740E+00 -0.1244947E+01 0.1223491E-01 -0.8969101E-02 0.3265811E-02
74 -1.997482 2.001487 2.037333 0.1241379E-01 0.5826930E-01 0.1887841E-02 0.7870713E+00 -0.1101027E+01 0.1162247E-01 -0.8677616E-02 0.2944854E-02
78 -1.045847 1.402342 2.175020 0.2515020E-01 0.9780517E-01 0.1181308E-01 0.1521086E+01 -0.2632849E+01 0.2249962E-01 -0.2054794E-01 0.1951677E-02
79 1.652692 0.499812 0.511777 0.7555428E-02 0.2946249E-01 0.6744471E-03 0.6804175E+00 -0.1416481E+01 0.5745699E-02 -0.4125774E-02 0.1619925E-02
82 -1.682878 0.485684 -0.545492 0.9997338E-02 0.3795940E-01 0.1267246E-02 0.8422372E+00 -0.1573181E+01 0.7658685E-02 -0.5827519E-02 0.1831166E-02
83 -1.743949 1.708939 -1.723569 0.1176158E-01 0.5770621E-01 0.2251370E-02 0.7263845E+00 -0.1277198E+01 0.1136424E-01 -0.8301925E-02 0.3062313E-02
84 -0.537585 -0.585903 1.666982 0.8227103E-02 0.3202952E-01 0.8055772E-03 0.7213415E+00 -0.1426135E+01 0.6300930E-02 -0.4594479E-02 0.1706451E-02
90 -0.592409 0.482167 -1.675747 0.9451414E-02 0.3671607E-01 0.1138719E-02 0.7929605E+00 -0.1515620E+01 0.7332446E-02 -0.5485873E-02 0.1846573E-02
94 -0.307718 -1.016154 -2.749031 0.3139835E-02 0.1246167E-01 0.1132147E-03 0.3722903E+00 -0.1294888E+01 0.2270251E-02 -0.1425085E-02 0.8451656E-03
99 -0.198294 2.934857 0.231855 0.5763461E-02 0.2420944E-01 0.6200870E-03 0.5273521E+00 -0.2165043E+01 0.4566860E-02 -0.3081361E-02 0.1485499E-02
101 -0.269674 -0.504714 -3.193616 0.3220203E-02 0.1275507E-01 0.1376691E-03 0.3793752E+00 -0.1481696E+01 0.2327469E-02 -0.1466169E-02 0.8612995E-03
103 -0.085288 -2.286450 -1.023454 0.6658669E-02 0.2618688E-01 0.8729826E-03 0.6201666E+00 -0.3817639E+01 0.5041157E-02 -0.3535593E-02 0.1505564E-02
105 -0.191989 0.169845 2.946081 0.5773513E-02 0.2386527E-01 0.6586943E-03 0.5365131E+00 -0.3201274E+01 0.4511047E-02 -0.3055775E-02 0.1455272E-02
106 1.631079 -0.576776 -0.568860 0.8983675E-02 0.3585542E-01 0.1000434E-02 0.7461310E+00 -0.1418562E+01 0.7090604E-02 -0.5217355E-02 0.1873250E-02
109 0.326190 -1.908141 -0.703643 0.6323079E-02 0.2459805E-01 0.6366749E-03 0.6057036E+00 -0.2026985E+01 0.4720472E-02 -0.3291432E-02 0.1429041E-02
110 0.606843 -1.597767 -1.702056 0.3025023E-02 0.1167259E-01 0.7617905E-04 0.3735316E+00 -0.1098365E+01 0.2127101E-02 -0.1336055E-02 0.7910455E-03
112 0.150176 -0.182958 2.970006 0.5707951E-02 0.2368436E-01 0.6089951E-03 0.5304184E+00 -0.2303322E+01 0.4470835E-02 -0.3020581E-02 0.1450254E-02
118 -0.627960 -1.684019 0.516229 0.8906102E-02 0.3366484E-01 0.9565979E-03 0.7832782E+00 -0.1514481E+01 0.6709512E-02 -0.5002815E-02 0.1706698E-02
119 2.141974 -1.398300 1.065312 0.2760540E-01 0.1091708E+00 0.1622568E-01 0.1591587E+01 -0.3806493E+01 0.2543491E-01 -0.2357713E-01 0.1857784E-02
121 -1.094202 2.142086 1.353890 0.2727249E-01 0.1099280E+00 0.1691341E-01 0.1548981E+01 -0.4937458E+01 0.2541618E-01 -0.2335036E-01 0.2065817E-02
128 1.133495 -2.213858 1.306083 0.2794087E-01 0.1141571E+00 0.1913520E-01 0.1553020E+01 -0.9326174E+01 0.2641319E-01 -0.2428710E-01 0.2126082E-02
130 1.516037 -2.023361 -2.012782 0.6344280E-02 0.2764219E-01 0.8852081E-03 0.5420150E+00 -0.2758074E+01 0.5231302E-02 -0.3552056E-02 0.1679246E-02
132 0.517117 0.454958 1.651518 0.8061751E-02 0.3169492E-01 0.7760430E-03 0.7047024E+00 -0.1411111E+01 0.6213132E-02 -0.4502534E-02 0.1710598E-02
137 0.183253 2.953246 -0.144867 0.5821591E-02 0.2403153E-01 0.6523699E-03 0.5402166E+00 -0.2675186E+01 0.4546181E-02 -0.3084480E-02 0.1461701E-02
141 1.721746 1.775957 1.765542 0.1236919E-01 0.6193229E-01 0.2556520E-02 0.7360909E+00 -0.1251254E+01 0.1222154E-01 -0.8960006E-02 0.3261533E-02
142 1.388652 1.022803 -2.201701 0.2921243E-01 0.1150743E+00 0.1793485E-01 0.1659259E+01 -0.3608025E+01 0.2713481E-01 -0.2550104E-01 0.1633771E-02
144 1.353598 2.117084 -1.093903 0.2652951E-01 0.1027643E+00 0.1425273E-01 0.1582411E+01 -0.3671607E+01 0.2390303E-01 -0.2211498E-01 0.1788052E-02
148 1.107988 -1.323102 2.157732 0.2531919E-01 0.1001713E+00 0.1409239E-01 0.1501826E+01 -0.5032419E+01 0.2296354E-01 -0.2088426E-01 0.2079280E-02
149 2.022326 1.975061 -1.975184 0.1207609E-01 0.5638304E-01 0.1745713E-02 0.7768585E+00 -0.1071474E+01 0.1122224E-01 -0.8348724E-02 0.2873518E-02
155 1.977006 -2.014471 2.043961 0.1218664E-01 0.5727374E-01 0.1859750E-02 0.7764815E+00 -0.1113317E+01 0.1139862E-01 -0.8478812E-02 0.2919812E-02
163 2.191880 1.013696 -1.430013 0.2460261E-01 0.9364558E-01 0.1103200E-01 0.1531421E+01 -0.2737906E+01 0.2158305E-01 -0.1975470E-01 0.1828348E-02
164 2.912239 0.103369 -0.079624 0.4878492E-02 0.1968800E-01 0.4702027E-03 0.4911576E+00 -0.5937087E+01 0.3684247E-02 -0.2446493E-02 0.1237754E-02
167 2.909732 -0.070792 0.096900 0.4881983E-02 0.1966181E-01 0.4793928E-03 0.4923985E+00 -0.9372274E+01 0.3680362E-02 -0.2445272E-02 0.1235091E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -3.308238 -3.112797 0.091687 0.2419964E+00 0.9035574E+00 0.3207717E+01 0.7167024E+01 0.1150138E-02 0.4204186E+00 -0.6149479E+00 -0.1945293E+00
57 -1.738443 1.673056 0.517281 0.4929348E-01 0.1979393E+00 0.9761394E-01 0.2307086E+01 0.1440144E-01 0.5201750E-01 -0.5455018E-01 -0.2532680E-02
58 -0.513690 1.741422 1.710901 0.3969274E-01 0.1654926E+00 0.6269300E-01 0.1923179E+01 0.3739456E-01 0.4084344E-01 -0.4031372E-01 0.5297200E-03
62 -3.257356 0.096378 -3.192370 0.2338157E+00 0.8653868E+00 0.2960880E+01 0.7066307E+01 0.2257095E-01 0.3990265E+00 -0.5817063E+00 -0.1826798E+00
63 -2.909025 0.034966 0.069067 0.6420980E-02 0.2567213E-01 0.9688927E-03 0.5954154E+00 0.1230097E+01 0.4915588E-02 -0.3413143E-02 0.1502445E-02
64 -3.164141 -0.048601 3.258881 0.2411319E+00 0.8865090E+00 0.3145083E+01 0.7261414E+01 0.1643372E-02 0.4159727E+00 -0.6103182E+00 -0.1943455E+00
65 -1.704622 0.530257 1.752563 0.4741787E-01 0.1903706E+00 0.8893854E-01 0.2248624E+01 0.1273437E-01 0.4956475E-01 -0.5153687E-01 -0.1972111E-02
66 -1.805790 -1.730269 -0.563802 0.5486104E-01 0.2197600E+00 0.1258998E+00 0.2483732E+01 0.1728256E-01 0.5936936E-01 -0.6379873E-01 -0.4429369E-02
67 -3.045548 -2.001602 -0.887409 0.1537380E+00 0.5996246E+00 0.1254369E+01 0.5070326E+01 0.7137813E-01 0.2266163E+00 -0.3033264E+00 -0.7671013E-01
68 -2.974681 0.861455 2.046946 0.1391774E+00 0.5497316E+00 0.1018170E+01 0.4685367E+01 0.4203709E-01 0.1989426E+00 -0.2604522E+00 -0.6150964E-01
73 -3.007031 1.947252 0.875572 0.1366243E+00 0.5318790E+00 0.9698465E+00 0.4695484E+01 0.3345163E-01 0.1927061E+00 -0.2524424E+00 -0.5973630E-01
75 -2.996942 -0.942235 -2.085423 0.1252413E+00 0.4783668E+00 0.7939224E+00 0.4516110E+01 0.2935017E-01 0.1697427E+00 -0.2198937E+00 -0.5015098E-01
76 -2.793381 -1.766676 0.568121 0.1492018E+00 0.6275776E+00 0.1256294E+01 0.4608602E+01 0.1718527E-01 0.2251069E+00 -0.2933194E+00 -0.6821252E-01
77 -2.739975 -0.529387 1.839737 0.1255620E+00 0.5236848E+00 0.8603772E+00 0.4142923E+01 0.1127522E-01 0.1776802E+00 -0.2244392E+00 -0.4675901E-01
80 -2.757330 0.480056 -1.845641 0.7868472E-01 0.3327773E+00 0.3098550E+00 0.2991875E+01 0.6109619E-02 0.9694739E-01 -0.1107005E+00 -0.1375307E-01
86 -2.154473 -0.870891 -3.303466 0.2336319E+00 0.9013191E+00 0.3042083E+01 0.6775711E+01 0.1729130E-01 0.4046814E+00 -0.5840331E+00 -0.1793517E+00
87 -2.788637 1.744131 -0.541793 0.1889600E+00 0.7753959E+00 0.2042544E+01 0.5529760E+01 0.1603267E-01 0.3078890E+00 -0.4219291E+00 -0.1140401E+00
88 -1.785834 -0.550583 2.830322 0.1542255E+00 0.6465051E+00 0.1347083E+01 0.4727534E+01 0.2294942E-01 0.2350998E+00 -0.3085733E+00 -0.7347352E-01
89 -1.789733 0.494093 -2.841782 0.1321447E+00 0.5493449E+00 0.9641439E+00 0.4300487E+01 0.1382958E-01 0.1899929E+00 -0.2426496E+00 -0.5265671E-01
91 0.023844 2.944350 0.013137 0.5865054E-02 0.2353518E-01 0.7944512E-03 0.5584902E+00 0.2212795E+01 0.4470204E-02 -0.3056613E-02 0.1413591E-02
92 -1.966948 0.877929 3.048040 0.1610457E+00 0.6290898E+00 0.1388226E+01 0.5221743E+01 0.5664451E-01 0.2417210E+00 -0.3261696E+00 -0.8444857E-01
95 -2.041363 -3.108553 -0.712214 0.1482375E+00 0.5529113E+00 0.1130529E+01 0.5174733E+01 0.1167243E+00 0.2113672E+00 -0.2845067E+00 -0.7313941E-01
96 -1.861916 -2.751741 0.591387 0.1176115E+00 0.4836541E+00 0.7345479E+00 0.4022488E+01 0.2441366E-01 0.1616712E+00 -0.2024289E+00 -0.4075770E-01
98 -1.803524 2.731636 -0.549262 0.1380223E+00 0.5723388E+00 0.1053176E+01 0.4438218E+01 0.1025402E-01 0.2012300E+00 -0.2593752E+00 -0.5814527E-01
100 -2.006899 2.937754 0.854766 0.1187620E+00 0.4713261E+00 0.7213958E+00 0.4195216E+01 0.2076249E-01 0.1609425E+00 -0.2040534E+00 -0.4311093E-01
102 -1.758779 -0.617629 -1.830849 0.5269329E-01 0.2119133E+00 0.1171381E+00 0.2408318E+01 0.1461901E-01 0.5658365E-01 -0.6018899E-01 -0.3605334E-02
108 -0.560033 -0.537835 -0.541215 0.1886996E+00 0.5088482E+00 0.1368543E+01 0.8407043E+01 0.2590544E-01 0.2630543E+00 -0.3988965E+00 -0.1358422E+00
111 -0.063858 0.036558 2.951681 0.5795599E-02 0.2330381E-01 0.7626235E-03 0.5529470E+00 0.2891993E+01 0.4420875E-02 -0.3015798E-02 0.1405077E-02
113 0.007792 -3.388440 -1.174772 0.3265154E-01 0.1008986E+00 0.4533009E-01 0.2278071E+01 0.8174562E-02 0.2639370E-01 -0.2756274E-01 -0.1169042E-02
114 0.503955 -1.790726 1.703171 0.4205159E-01 0.1749817E+00 0.7154888E-01 0.2002586E+01 0.1517305E-01 0.4376428E-01 -0.4378314E-01 -0.1885441E-04
115 -0.594036 -2.793388 1.846619 0.1466889E+00 0.6141559E+00 0.1186815E+01 0.4577870E+01 0.3889524E-01 0.2195062E+00 -0.2854735E+00 -0.6596725E-01
122 -0.829110 2.021765 2.991886 0.1076613E+00 0.4210728E+00 0.5670934E+00 0.3987389E+01 0.2813806E-01 0.1401363E+00 -0.1750045E+00 -0.3486814E-01
123 -0.839061 2.995802 1.991645 0.1421982E+00 0.5519844E+00 0.1038316E+01 0.4836263E+01 0.5489575E-01 0.2032283E+00 -0.2684605E+00 -0.6523221E-01
124 -0.567400 -1.831955 2.800783 0.1167647E+00 0.4838894E+00 0.7187469E+00 0.3972402E+01 0.1881349E-02 0.1607400E+00 -0.2005077E+00 -0.3976768E-01
125 -0.244592 -1.251486 -3.530400 0.4534468E-02 0.1755258E-01 0.5620622E-03 0.4876961E+00 0.1711294E+00 0.3282111E-02 -0.2176076E-02 0.1106035E-02
126 1.375988 -2.117375 -2.108551 0.6390153E-02 0.2627811E-01 0.1071293E-02 0.5770381E+00 0.1381195E+01 0.5011496E-02 -0.3453465E-02 0.1558031E-02
131 -0.508094 0.415203 0.427083 0.1792784E+00 0.4713808E+00 0.1206865E+01 0.8332743E+01 0.2274513E-02 0.2422258E+00 -0.3666063E+00 -0.1243806E+00
133 -0.560022 1.778049 -2.757051 0.1440192E+00 0.6136440E+00 0.1176020E+01 0.4443554E+01 0.1692587E-01 0.2158890E+00 -0.2783670E+00 -0.6247802E-01
134 -0.085026 -3.229980 3.214476 0.2313447E+00 0.8344736E+00 0.2834362E+01 0.7199457E+01 0.2001271E-02 0.3894022E+00 -0.5701859E+00 -0.1807838E+00
135 0.036721 -2.173733 -0.988309 0.6682412E-02 0.2603444E-01 0.1023826E-02 0.6275096E+00 0.2905609E+01 0.5019776E-02 -0.3530942E-02 0.1488834E-02
136 -0.549041 2.749552 -1.766113 0.1392698E+00 0.5815066E+00 0.1072805E+01 0.4434247E+01 0.6075590E-02 0.2043571E+00 -0.2633375E+00 -0.5898045E-01
138 -0.062917 3.175881 -3.161583 0.2421025E+00 0.8954311E+00 0.3185406E+01 0.7237355E+01 0.1482917E-02 0.4192616E+00 -0.6146653E+00 -0.1954038E+00
139 0.100051 3.233506 3.173485 0.2297129E+00 0.8240370E+00 0.2778109E+01 0.7205136E+01 0.2097198E-02 0.3847269E+00 -0.5634446E+00 -0.1787177E+00
140 0.421978 0.393279 -0.533157 0.1795131E+00 0.4723916E+00 0.1215498E+01 0.8333061E+01 0.2934390E-02 0.2427515E+00 -0.3674050E+00 -0.1246535E+00
143 0.525210 1.668488 -1.738048 0.5211807E-01 0.2108111E+00 0.1122910E+00 0.2377024E+01 0.1415868E-01 0.5601447E-01 -0.5932617E-01 -0.3311698E-02
145 0.848498 2.972633 -1.946820 0.1374495E+00 0.5388901E+00 0.9848098E+00 0.4681141E+01 0.3870491E-01 0.1949242E+00 -0.2551259E+00 -0.6020168E-01
146 0.412597 -0.541660 0.403269 0.1815371E+00 0.4814330E+00 0.1255237E+01 0.8330792E+01 0.7648072E-02 0.2473521E+00 -0.3743459E+00 -0.1269938E+00
147 0.854590 -3.020467 2.044159 0.1468049E+00 0.5773305E+00 0.1122949E+01 0.4876288E+01 0.8188841E-01 0.2135230E+00 -0.2827134E+00 -0.6919036E-01
150 1.695902 0.431491 -1.805413 0.4424310E-01 0.1742235E+00 0.7473472E-01 0.2189016E+01 0.2661101E-01 0.4492801E-01 -0.4630013E-01 -0.1372125E-02
151 1.766639 0.540845 2.773830 0.1299865E+00 0.5433018E+00 0.9251454E+00 0.4230602E+01 0.1465433E-01 0.1863209E+00 -0.2368163E+00 -0.5049542E-01
152 1.963676 -3.024424 0.861282 0.1179340E+00 0.4535195E+00 0.6976134E+00 0.4309389E+01 0.2179854E-01 0.1570196E+00 -0.2006593E+00 -0.4363971E-01
153 1.769631 -2.958162 -0.554383 0.2214865E+00 0.8646824E+00 0.2742629E+01 0.6461527E+01 0.2287316E-01 0.3769124E+00 -0.5376543E+00 -0.1607418E+00
154 1.750753 1.679640 -0.576324 0.3827235E-01 0.1510375E+00 0.5174022E-01 0.1983065E+01 0.3092667E-01 0.3765280E-01 -0.3754622E-01 0.1065774E-03
156 1.664063 -1.789380 0.454317 0.4978733E-01 0.1985690E+00 0.1003418E+00 0.2338297E+01 0.1320891E-01 0.5244123E-01 -0.5524020E-01 -0.2798974E-02
157 1.941492 -0.855290 3.017978 0.1468995E+00 0.5762726E+00 0.1143274E+01 0.4890491E+01 0.4218400E-01 0.2134728E+00 -0.2828774E+00 -0.6940462E-01
158 1.878430 -0.626931 -3.017899 0.2374992E+00 0.9065378E+00 0.3135746E+01 0.6923582E+01 0.1448211E-01 0.4126100E+00 -0.5985855E+00 -0.1859755E+00
159 2.006036 2.980034 -0.839879 0.1407899E+00 0.5504216E+00 0.1037617E+01 0.4770204E+01 0.3192964E-01 0.2011379E+00 -0.2646704E+00 -0.6353250E-01
161 1.836213 2.779416 0.546838 0.1154812E+00 0.4858681E+00 0.7210340E+00 0.3884008E+01 0.1570121E-01 0.1596078E+00 -0.1977486E+00 -0.3814081E-01
162 2.750692 0.560826 1.833180 0.1340544E+00 0.5664884E+00 0.1005787E+01 0.4271272E+01 0.1149957E-01 0.1952325E+00 -0.2488428E+00 -0.5361038E-01
165 2.922079 -2.007691 0.825347 0.9141247E-01 0.3635209E+00 0.4024231E+00 0.3516356E+01 0.4021070E-02 0.1138480E+00 -0.1368158E+00 -0.2296780E-01
166 2.726911 -1.843180 -0.611960 0.1425851E+00 0.5887483E+00 0.1124223E+01 0.4554848E+01 0.6709759E-02 0.2098605E+00 -0.2725340E+00 -0.6267344E-01
168 3.161009 0.040810 3.226759 0.2411038E+00 0.8768884E+00 0.3118937E+01 0.7339656E+01 0.4674573E-02 0.4143172E+00 -0.6094123E+00 -0.1950951E+00
169 2.981627 0.805500 -2.013707 0.7816236E-01 0.3134674E+00 0.2857902E+00 0.3141113E+01 0.2010724E-02 0.9327108E-01 -0.1081753E+00 -0.1490424E-01
170 3.174187 -3.226646 -0.086322 0.2351712E+00 0.8694776E+00 0.2992839E+01 0.7101142E+01 0.1486196E-01 0.4021748E+00 -0.5869801E+00 -0.1848054E+00
171 3.045920 1.993078 -0.846658 0.1871352E+00 0.7284526E+00 0.1914541E+01 0.5791677E+01 0.5079190E-01 0.2971988E+00 -0.4122845E+00 -0.1150857E+00
172 3.244722 3.194442 0.056906 0.2412038E+00 0.8734534E+00 0.3110006E+01 0.7373611E+01 0.4369460E-02 0.4139299E+00 -0.6094965E+00 -0.1955666E+00
173 -3.221910 3.134594 -0.077791 0.2377345E+00 0.8772051E+00 0.3054328E+01 0.7166915E+01 0.7722403E-02 0.4081531E+00 -0.5970050E+00 -0.1888518E+00
174 -0.819301 -3.497027 -1.256831 0.3146322E+00 -0.1631220E+01 0.5556967E+01 -0.6148548E+01 0.2541456E-02 0.1460315E+00 -0.6998680E+00 -0.5538366E+00
175 0.806583 -1.999510 3.008220 0.1226972E+00 0.4767389E+00 0.7513780E+00 0.4379156E+01 0.4064164E-01 0.1664446E+00 -0.2137044E+00 -0.4725984E-01
176 0.877949 1.995170 -2.970508 0.1479920E+00 0.5863506E+00 0.1164262E+01 0.4866157E+01 0.6340533E-01 0.2166115E+00 -0.2866354E+00 -0.7002387E-01
177 0.580603 2.812355 1.793971 0.1524782E+00 0.6339072E+00 0.1289323E+01 0.4730788E+01 0.2783392E-01 0.2306046E+00 -0.3027323E+00 -0.7212776E-01
178 1.697061 -0.583499 1.701728 0.4107020E-01 0.1632093E+00 0.6184923E-01 0.2064173E+01 0.4611700E-01 0.4123873E-01 -0.4167514E-01 -0.4364044E-03
179 0.551037 1.826998 2.754126 0.1367095E+00 0.5675044E+00 0.1013961E+01 0.4405298E+01 0.1469821E-01 0.1987518E+00 -0.2556276E+00 -0.5687572E-01
180 1.988946 0.822599 -3.027653 0.1261801E+00 0.4836630E+00 0.8060917E+00 0.4522602E+01 0.2536216E-01 0.1717528E+00 -0.2225898E+00 -0.5083705E-01
181 2.961465 -0.860479 2.013135 0.1734908E+00 0.6758708E+00 0.1625351E+01 0.5502289E+01 0.5143278E-01 0.2675966E+00 -0.3662256E+00 -0.9862894E-01
182 2.746903 -0.630244 -1.853552 0.1362233E+00 0.5591590E+00 0.1015245E+01 0.4444575E+01 0.7542996E-02 0.1967442E+00 -0.2536986E+00 -0.5695444E-01
183 2.791552 1.807966 0.575061 0.1437581E+00 0.6025893E+00 0.1160950E+01 0.4511410E+01 0.1315029E-01 0.2137035E+00 -0.2767597E+00 -0.6305619E-01
184 3.248274 -0.086538 -3.230030 0.2340784E+00 0.8577465E+00 0.2944126E+01 0.7142601E+01 0.1832569E-01 0.3982303E+00 -0.5820239E+00 -0.1837937E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
70 -1.133549 1.091050 -1.141018 0.5568385E-02 0.2157050E-01 0.1671470E-03 0.5588582E+00 -0.2485213E+00 0.4097369E-02 -0.2802113E-02 0.1295256E-02
81 -2.305076 -0.024179 0.002540 0.5416652E-02 0.2223013E-01 0.2344416E-03 0.5178725E+00 -0.4280123E+00 0.4184703E-02 -0.2811875E-02 0.1372828E-02
85 -1.096744 -1.126881 1.171461 0.5363642E-02 0.2082927E-01 0.1573386E-03 0.5437159E+00 -0.1488938E+00 0.3943428E-02 -0.2679540E-02 0.1263889E-02
93 2.327137 0.001532 0.018141 0.4258876E-02 0.1754465E-01 0.1478634E-03 0.4395013E+00 -0.2320499E+00 0.3245395E-02 -0.2104628E-02 0.1140767E-02
97 -1.911607 1.919106 1.954170 0.1237431E-01 0.5737534E-01 0.1476830E-02 0.7951018E+00 -0.8560962E+00 0.1146336E-01 -0.8582881E-02 0.2880477E-02
104 0.021525 -0.066377 2.269129 0.4603209E-02 0.1879802E-01 0.1516504E-03 0.4669485E+00 -0.3443300E+00 0.3498741E-02 -0.2297977E-02 0.1200764E-02
107 1.070563 1.091810 1.049742 0.4520764E-02 0.1770099E-01 0.1157456E-03 0.4811740E+00 -0.1445128E+00 0.3305050E-02 -0.2184853E-02 0.1120197E-02
116 1.890051 -1.936149 1.952082 0.1214386E-01 0.5657058E-01 0.1449526E-02 0.7815390E+00 -0.8372059E+00 0.1127060E-01 -0.8398557E-02 0.2872044E-02
117 -0.102562 -2.390384 -0.127666 0.4123378E-02 0.1664406E-01 0.1144839E-03 0.4389778E+00 -0.3671425E+00 0.3078442E-02 -0.1995869E-02 0.1082573E-02
120 0.058932 2.241799 -0.000271 0.4608387E-02 0.1885284E-01 0.1508997E-03 0.4664639E+00 -0.3011192E+00 0.3508563E-02 -0.2303917E-02 0.1204646E-02
127 -0.262733 -0.619035 -2.767568 0.3029841E-02 0.1206104E-01 0.8969997E-04 0.3624611E+00 -0.5083424E+00 0.2192326E-02 -0.1369392E-02 0.8229343E-03
129 0.746854 -1.473999 -1.570514 0.3008276E-02 0.1172478E-01 0.6372364E-04 0.3684438E+00 -0.8834618E+00 0.2134127E-02 -0.1337059E-02 0.7970682E-03
160 1.975636 1.922007 -1.929488 0.1206846E-01 0.5609451E-01 0.1522417E-02 0.7800322E+00 -0.9123171E+00 0.1117223E-01 -0.8320836E-02 0.2851396E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 114 1 13 2.420943 2.422497 29
2 124 1 24 1.990205 1.990805 26
3 115 1 26 1.896964 1.897677 27
4 175 1 33 1.981182 1.982020 26
5 147 1 39 1.907902 1.908657 25
6 134 1 41 1.730482 1.730500 23
7 146 2 13 1.709649 1.709661 21
8 108 2 14 1.691894 1.691947 24
9 140 2 15 1.714525 1.714542 21
10 131 2 16 1.714868 1.714880 23
11 143 3 15 2.352934 2.354596 30
12 133 3 23 1.926279 1.926698 28
13 136 3 25 1.942753 1.943236 26
14 176 3 34 1.928842 1.929498 25
15 145 3 40 1.958541 1.959174 29
16 138 3 43 1.739971 1.739979 23
17 58 4 16 2.441541 2.443288 33
18 179 4 22 1.927176 1.927726 27
19 177 4 27 1.882626 1.883124 27
20 122 4 35 2.034311 2.035050 27
21 123 4 38 1.923091 1.923839 27
22 139 4 44 1.733519 1.733534 24
23 156 5 13 2.370502 2.372135 28
24 166 5 18 1.932541 1.932976 25
25 153 5 28 1.771947 1.772053 24
26 165 5 29 2.124087 2.124676 27
27 152 5 39 2.021148 2.021673 25
28 170 5 45 1.751157 1.751177 23
29 154 6 15 2.482044 2.483608 29
30 183 6 20 1.928499 1.928941 24
31 161 6 27 2.016540 2.016963 25
32 171 6 31 1.838445 1.838805 23
33 159 6 40 1.948839 1.949448 25
34 172 6 46 1.741763 1.741775 24
35 57 7 16 2.376639 2.378136 30
36 87 7 19 1.826590 1.826920 23
37 98 7 25 1.946385 1.946746 26
38 73 7 32 1.961832 1.962411 26
39 100 7 38 2.018577 2.019108 29
40 173 7 47 1.747043 1.747057 23
41 66 8 14 2.330251 2.332401 30
42 76 8 17 1.914400 1.914943 27
43 96 8 26 2.010730 2.011187 27
44 67 8 30 1.914130 1.914791 28
45 95 8 37 1.937006 1.938312 27
46 55 8 48 1.739807 1.739823 23
47 102 9 14 2.340416 2.342691 30
48 80 9 19 2.172072 2.172429 28
49 89 9 23 1.960487 1.960880 27
50 75 9 30 1.996209 1.996871 27
51 86 9 36 1.752910 1.752924 23
52 62 9 49 1.753590 1.753613 24
53 65 10 16 2.391354 2.393140 30
54 77 10 17 1.984226 1.984610 25
55 88 10 24 1.902104 1.902648 28
56 68 10 32 1.953943 1.954571 28
57 92 10 35 1.896837 1.897349 29
58 64 10 50 1.741551 1.741559 24
59 178 11 13 2.451105 2.452770 27
60 162 11 20 1.955432 1.955833 26
61 151 11 22 1.970134 1.970615 25
62 181 11 29 1.868482 1.868938 24
63 157 11 33 1.932134 1.932720 25
64 168 11 51 1.741829 1.741838 22
65 150 12 15 2.419669 2.421204 29
66 182 12 18 1.950708 1.951088 25
67 158 12 21 1.747693 1.747719 24
68 169 12 31 2.187029 2.187590 27
69 180 12 34 1.993862 1.994473 24
70 184 12 42 1.753148 1.753177 23
71 135 14 28 3.169092 3.173867 35
72 63 17 19 3.173772 3.181127 35
73 126 21 28 3.112225 3.133585 35
74 125 21 36 3.246907 3.249908 35
75 111 22 24 3.226788 3.233131 35
76 91 25 27 3.217449 3.221616 35
77 113 28 52 1.815292 1.817889 27
78 174 37 52 1.001084 1.001207 22

Timing

Factor
Cpu 263628.21
System 833.17
Elapsed 266062.54


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