GENERAL INFO

Title: /AsTaW As01Ta02W09O39-3H-iso-32659218
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114737
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO39Ta2W9
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 0.54
System 0.04
Elapsed 1.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 1.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.07
Elapsed 3.03

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.05
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.95

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -384.9113 eV
Kinetic Energy 417.7900 eV
Coulomb (Steric+OrbInt) Energy -45.6853 eV
XC Energy -409.2286 eV
Solvation -42.3828 eV
Total Bonding Energy -464.4181 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062764
Orthogonalized Fragments: 0.00043677688100
SCF: 0.00032634071993

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
5.24238562 2.37882228 -2.70640606 6.36129202

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.96751944 -0.41415776 -19.18631629 13.24565243 30.31429491 -0.27813299

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.435580 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.563 41.751 226.897 318.212
Internal Energy (kcal.mol-1): 0.889 0.889 139.211 140.989
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.343 225.305
G (kJ.mol-1 // kcal.mol-1) -44614.1 // -10663

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.093923 -2.573125 2.634393
Ta -2.660884 -0.209277 -2.565109
As -0.085322 -0.098904 -0.027874
W 0.045008 2.479332 -2.559764
W -0.105068 2.533496 2.559823
W 2.440398 -2.682462 0.068223
W 2.516460 2.546618 -0.106391
W -2.563580 2.532680 0.110828
W -2.635501 -2.597893 -0.028012
W -2.563574 0.106726 2.594079
W 2.578918 -0.167138 2.532506
W 2.561669 0.066411 -2.519561
O 0.943349 -1.037601 0.962558
O -1.099230 -1.063229 -0.964803
O 0.911165 0.916687 -0.985236
O -0.990740 0.943492 0.997251
O -3.069322 -1.114016 1.206849
O 2.983702 -1.175532 -1.145334
O -3.030725 1.183041 -1.098664
O 2.973522 1.165013 1.132894
O 1.182323 -1.231243 -3.052084
O 1.149421 1.163644 2.970060
O -1.221387 1.198714 -3.012432
O -1.224309 -1.101695 3.116743
O -1.136355 3.030177 -1.131649
O -1.264934 -2.996218 1.262196
O 1.135084 3.038352 1.133860
O 1.200734 -3.138825 -1.159183
O 3.410551 -1.489881 1.506784
O -3.505096 -1.662397 -1.461426
O 3.400171 1.495797 -1.498322
O -3.417255 1.565558 1.556577
O 1.549281 -1.444078 3.487772
O 1.488266 1.425270 -3.408484
O -1.523627 1.557474 3.442071
O -1.613489 -1.382517 -3.748322
O -1.635020 -3.736487 -1.241947
O -1.485484 3.413589 1.517811
O 1.557782 -3.474197 1.565462
O 1.507994 3.357249 -1.535300
O -0.205603 -3.785343 3.900483
O 3.800283 -0.208557 -3.711236
O -0.206694 3.708744 -3.766264
O 0.240228 3.744869 3.759292
O 3.754896 -3.802695 -0.202849
O 3.726760 3.756896 0.199070
O -3.742578 3.777413 -0.194094
O -3.901804 -3.718386 0.385438
O -4.011884 0.161675 -3.660675
O -3.798711 -0.144056 3.794667
O 3.804205 0.235583 3.702552
H -0.648813 -1.363012 -3.513330
H -0.668598 -3.498706 -1.252225
H 1.135696 -1.998033 -2.397369

Total CPs

Type CP Number
3,-3 54
3,+1 39
3,-1 80
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.093923 -2.573125 2.634393 0.3882646E+07
2 -2.660884 -0.209277 -2.565109 0.3882646E+07
3 -0.085322 -0.098904 -0.027874 0.4276085E+05
4 0.045008 2.479332 -2.559764 0.4361414E+07
5 -0.105068 2.533496 2.559823 0.4361414E+07
6 2.440398 -2.682462 0.068223 0.4361415E+07
7 2.516460 2.546618 -0.106391 0.4361414E+07
8 -2.563580 2.532680 0.110828 0.4361414E+07
9 -2.635501 -2.597893 -0.028012 0.4361415E+07
10 -2.563574 0.106726 2.594079 0.4361414E+07
11 2.578918 -0.167138 2.532506 0.4361415E+07
12 2.561669 0.066411 -2.519561 0.4361414E+07
13 0.943349 -1.037601 0.962558 0.3190095E+03
14 -1.099230 -1.063229 -0.964803 0.3190944E+03
15 0.911165 0.916687 -0.985236 0.3190123E+03
16 -0.990740 0.943492 0.997251 0.3190014E+03
17 -3.069322 -1.114016 1.206849 0.3188667E+03
18 2.983702 -1.175532 -1.145334 0.3188639E+03
19 -3.030725 1.183041 -1.098664 0.3188858E+03
20 2.973522 1.165013 1.132894 0.3188649E+03
21 1.182323 -1.231243 -3.052084 0.3187215E+03
22 1.149421 1.163644 2.970060 0.3188757E+03
23 -1.221387 1.198714 -3.012432 0.3188993E+03
24 -1.224309 -1.101695 3.116743 0.3188789E+03
25 -1.136355 3.030177 -1.131649 0.3188586E+03
26 -1.264934 -2.996218 1.262196 0.3188462E+03
27 1.135084 3.038352 1.133860 0.3188660E+03
28 1.200734 -3.138825 -1.159183 0.3191426E+03
29 3.410551 -1.489881 1.506784 0.3189921E+03
30 -3.505096 -1.662397 -1.461426 0.3189083E+03
31 3.400171 1.495797 -1.498322 0.3189509E+03
32 -3.417255 1.565558 1.556577 0.3189470E+03
33 1.549281 -1.444078 3.487772 0.3189270E+03
34 1.488266 1.425270 -3.408484 0.3189437E+03
35 -1.523627 1.557474 3.442071 0.3189451E+03
36 -1.613489 -1.382517 -3.748322 0.3186778E+03
37 -1.635020 -3.736487 -1.241947 0.3187159E+03
38 -1.485484 3.413589 1.517811 0.3189526E+03
39 1.557782 -3.474197 1.565462 0.3189096E+03
40 1.507994 3.357249 -1.535300 0.3189540E+03
41 -0.205603 -3.785343 3.900483 0.3191682E+03
42 3.800283 -0.208557 -3.711236 0.3193034E+03
43 -0.206694 3.708744 -3.766264 0.3193068E+03
44 0.240228 3.744869 3.759292 0.3193122E+03
45 3.754896 -3.802695 -0.202849 0.3192714E+03
46 3.726760 3.756896 0.199070 0.3193137E+03
47 -3.742578 3.777413 -0.194094 0.3193024E+03
48 -3.901804 -3.718386 0.385438 0.3193050E+03
49 -4.011884 0.161675 -3.660675 0.3191645E+03
50 -3.798711 -0.144056 3.794667 0.3193066E+03
51 3.804205 0.235583 3.702552 0.3192990E+03
52 -0.648813 -1.363012 -3.513330 0.4477798E+00
53 -0.668598 -3.498706 -1.252225 0.4429502E+00
54 1.135696 -1.998033 -2.397369 0.4306543E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.726933 -0.548180 0.581531 0.9315336E-02 0.3566232E-01 0.1058492E-02 0.7968950E+00 -0.1496667E+01 0.7127850E-02 -0.5340121E-02 0.1787730E-02
56 -2.954220 0.149352 0.175307 0.5611660E-02 0.2273985E-01 0.6376320E-03 0.5370045E+00 -0.7640241E+01 0.4298783E-02 -0.2912604E-02 0.1386179E-02
58 -0.572121 1.642319 -0.511391 0.8508027E-02 0.3317949E-01 0.8424194E-03 0.7364190E+00 -0.1399415E+01 0.6547998E-02 -0.4801124E-02 0.1746874E-02
59 -1.713222 0.506876 -0.518809 0.9199840E-02 0.3456555E-01 0.1024474E-02 0.8052613E+00 -0.1536358E+01 0.6920687E-02 -0.5199987E-02 0.1720700E-02
62 -1.984714 1.999681 2.007359 0.1261391E-01 0.5981446E-01 0.1874859E-02 0.7874500E+00 -0.1045781E+01 0.1193161E-01 -0.8909614E-02 0.3022001E-02
64 -1.260652 1.203941 2.197564 0.2814380E-01 0.1134085E+00 0.1857783E-01 0.1582239E+01 -0.6603406E+01 0.2637806E-01 -0.2440399E-01 0.1974067E-02
67 -2.185315 1.203533 1.282502 0.2854343E-01 0.1156644E+00 0.1954631E-01 0.1588267E+01 -0.7793873E+01 0.2693182E-01 -0.2494754E-01 0.1984285E-02
68 -1.780280 1.763650 -1.723927 0.1214882E-01 0.5993812E-01 0.2413856E-02 0.7381308E+00 -0.1269375E+01 0.1183311E-01 -0.8681692E-02 0.3151420E-02
72 -2.937508 -0.249690 -0.222140 0.5349625E-02 0.2148680E-01 0.4227379E-03 0.5247838E+00 -0.1591944E+01 0.4050963E-02 -0.2730227E-02 0.1320736E-02
73 -1.818587 -1.714971 1.844379 0.1214336E-01 0.5971737E-01 0.2381407E-02 0.7403045E+00 -0.1259388E+01 0.1179494E-01 -0.8660534E-02 0.3134404E-02
76 2.151876 -1.423243 1.062328 0.2716093E-01 0.1062678E+00 0.1502589E-01 0.1591424E+01 -0.3398789E+01 0.2475784E-01 -0.2294874E-01 0.1809101E-02
78 0.491408 1.663876 0.508785 0.7821113E-02 0.3083334E-01 0.7140845E-03 0.6887162E+00 -0.1382060E+01 0.6023698E-02 -0.4339063E-02 0.1684636E-02
82 -0.250428 -2.408108 -1.076593 0.7106439E-02 0.2785763E-01 0.7433815E-03 0.6497640E+00 -0.1718736E+01 0.5397142E-02 -0.3829877E-02 0.1567266E-02
83 0.409281 -0.730295 -1.715193 0.7130039E-02 0.2734245E-01 0.7118046E-03 0.6656750E+00 -0.1721716E+01 0.5315458E-02 -0.3795303E-02 0.1520155E-02
86 0.003586 0.003957 -2.953544 0.4389642E-02 0.1747174E-01 0.3428010E-03 0.4641506E+00 -0.2764911E+01 0.3249853E-02 -0.2131771E-02 0.1118081E-02
92 -0.197982 2.966315 0.200246 0.5899884E-02 0.2462234E-01 0.6482111E-03 0.5391250E+00 -0.2206121E+01 0.4656829E-02 -0.3158072E-02 0.1498757E-02
94 -0.672438 0.478038 -1.662182 0.8278009E-02 0.3093658E-01 0.8052430E-03 0.7545431E+00 -0.1510376E+01 0.6128720E-02 -0.4523296E-02 0.1605424E-02
95 -0.619462 -1.688350 0.604105 0.9093335E-02 0.3396584E-01 0.9890846E-03 0.8037287E+00 -0.1536035E+01 0.6798445E-02 -0.5105430E-02 0.1693015E-02
96 -0.009875 -2.986517 0.074723 0.4295774E-02 0.1672090E-01 0.3053374E-03 0.4678311E+00 -0.2461556E+01 0.3112757E-02 -0.2045289E-02 0.1067469E-02
97 -0.550983 -0.598114 1.712358 0.8143724E-02 0.3095883E-01 0.7574313E-03 0.7337257E+00 -0.1433231E+01 0.6106275E-02 -0.4472843E-02 0.1633432E-02
99 0.522001 0.461414 1.658612 0.8325490E-02 0.3289743E-01 0.8414945E-03 0.7163648E+00 -0.1418020E+01 0.6464845E-02 -0.4705332E-02 0.1759512E-02
102 -1.265445 2.153588 1.195665 0.2816411E-01 0.1137665E+00 0.1870117E-01 0.1579157E+01 -0.6726946E+01 0.2644672E-01 -0.2445181E-01 0.1994910E-02
106 0.156138 -0.169626 2.968518 0.5235408E-02 0.2103017E-01 0.4706392E-03 0.5172349E+00 -0.2197419E+01 0.3958260E-02 -0.2658976E-02 0.1299284E-02
113 0.199307 2.951518 -0.201937 0.5912916E-02 0.2468669E-01 0.6579838E-03 0.5397009E+00 -0.2284170E+01 0.4669592E-02 -0.3167510E-02 0.1502081E-02
118 2.126753 1.255878 -1.151825 0.2660910E-01 0.1053119E+00 0.1568961E-01 0.1551861E+01 -0.5269868E+01 0.2436153E-01 -0.2239510E-01 0.1966432E-02
122 -2.279627 -1.127110 -1.399624 0.2844799E-01 0.1134194E+00 0.1616405E-01 0.1610689E+01 -0.2697933E+01 0.2651505E-01 -0.2467524E-01 0.1839809E-02
125 0.398087 -1.813209 -0.668609 0.7157289E-02 0.2708144E-01 0.7188542E-03 0.6763772E+00 -0.1792874E+01 0.5276794E-02 -0.3783226E-02 0.1493567E-02
126 1.619457 -0.581945 -0.540624 0.8734969E-02 0.3430987E-01 0.9271988E-03 0.7440972E+00 -0.1430723E+01 0.6782057E-02 -0.4986646E-02 0.1795411E-02
128 1.729146 1.770392 1.724363 0.1251828E-01 0.6285145E-01 0.2636458E-02 0.7399559E+00 -0.1255789E+01 0.1241305E-01 -0.9113230E-02 0.3299817E-02
130 1.954219 1.922460 -1.986341 0.1240666E-01 0.5864202E-01 0.1788158E-02 0.7813205E+00 -0.1037952E+01 0.1168276E-01 -0.8705020E-02 0.2977743E-02
131 1.633259 0.476761 0.518691 0.8003113E-02 0.3154463E-01 0.7706700E-03 0.6994971E+00 -0.1413430E+01 0.6176830E-02 -0.4467501E-02 0.1709329E-02
132 -0.325820 -1.169721 -2.369405 0.6774257E-02 0.2689574E-01 0.6443416E-03 0.6213922E+00 -0.1592177E+01 0.5178990E-02 -0.3634045E-02 0.1544945E-02
134 1.068784 -1.389276 2.204592 0.2542853E-01 0.9652797E-01 0.1211672E-01 0.1569744E+01 -0.3060112E+01 0.2240150E-01 -0.2067101E-01 0.1730491E-02
144 1.199458 1.140802 -2.174043 0.2924409E-01 0.1212205E+00 0.2183366E-01 0.1577976E+01 -0.1195532E+02 0.2817355E-01 -0.2604197E-01 0.2131581E-02
147 0.294756 -1.713499 -1.550294 0.6320460E-02 0.2483214E-01 0.5565334E-03 0.5995797E+00 -0.1611041E+01 0.4759058E-02 -0.3310082E-02 0.1448976E-02
151 1.027617 -2.227396 1.443137 0.2671053E-01 0.1028105E+00 0.1323727E-01 0.1599729E+01 -0.2690054E+01 0.2398796E-01 -0.2227329E-01 0.1714669E-02
153 1.829051 -1.843117 -1.717779 0.1503151E-01 0.6989044E-01 0.3883738E-02 0.9026784E+00 -0.1442475E+01 0.1427710E-01 -0.1108159E-01 0.3195512E-02
155 1.240107 2.112565 -1.181772 0.2783523E-01 0.1128340E+00 0.1852439E-01 0.1561341E+01 -0.7720800E+01 0.2614618E-01 -0.2408386E-01 0.2062321E-02
167 2.910771 -0.178946 0.164652 0.5356096E-02 0.2204083E-01 0.5279380E-03 0.5126241E+00 -0.2373556E+01 0.4144250E-02 -0.2778291E-02 0.1365959E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.835976 -0.616337 -1.721989 0.4583415E-01 0.1947557E+00 0.9466157E-01 0.2077009E+01 0.2591155E-01 0.4931383E-01 -0.4993875E-01 -0.6249159E-03
60 -3.387997 -0.010876 -3.154531 0.2191755E+00 0.8248852E+00 0.2606022E+01 0.6655896E+01 0.3020313E-02 0.3662454E+00 -0.5262696E+00 -0.1600241E+00
61 -1.744071 0.515123 1.758774 0.4752230E-01 0.1898815E+00 0.8884869E-01 0.2262697E+01 0.1224041E-01 0.4954876E-01 -0.5162714E-01 -0.2078384E-02
63 -3.319995 -3.203630 0.194403 0.2415784E+00 0.8948115E+00 0.3174716E+01 0.7216253E+01 0.7969808E-02 0.4181847E+00 -0.6126665E+00 -0.1944818E+00
65 -3.081287 -2.087847 -0.792752 0.1521061E+00 0.5966781E+00 0.1229570E+01 0.5005540E+01 0.3595715E-01 0.2238920E+00 -0.2986145E+00 -0.7472249E-01
66 -3.000295 2.007949 0.880719 0.1453903E+00 0.5663823E+00 0.1110706E+01 0.4890979E+01 0.3729074E-01 0.2098206E+00 -0.2780455E+00 -0.6822498E-01
69 -3.200972 3.205582 -0.053196 0.2413698E+00 0.8839432E+00 0.3139151E+01 0.7294467E+01 0.4130732E-02 0.4159861E+00 -0.6109865E+00 -0.1950003E+00
70 -2.958237 0.105103 0.130809 0.5612586E-02 0.2245059E-01 0.6690022E-03 0.5440730E+00 0.6796203E+01 0.4250713E-02 -0.2888779E-02 0.1361934E-02
71 -2.816624 -0.545050 1.851565 0.1492830E+00 0.6215880E+00 0.1247630E+01 0.4657233E+01 0.9797692E-02 0.2242180E+00 -0.2930390E+00 -0.6882101E-01
74 -3.231344 -0.027886 3.243102 0.2417947E+00 0.8871863E+00 0.3156307E+01 0.7289139E+01 0.2363873E-02 0.4173154E+00 -0.6128342E+00 -0.1955188E+00
75 -2.847144 0.525030 -1.787822 0.1024549E+00 0.4492025E+00 0.6002081E+00 0.3441323E+01 0.1971991E-01 0.1392775E+00 -0.1662545E+00 -0.2697692E-01
77 -2.997801 0.880160 2.032354 0.1292642E+00 0.5134047E+00 0.8690375E+00 0.4435579E+01 0.3573518E-01 0.1804527E+00 -0.2325543E+00 -0.5210158E-01
79 -2.799139 1.807133 -0.536055 0.1679162E+00 0.6955631E+00 0.1600615E+01 0.5063269E+01 0.7024130E-02 0.2626698E+00 -0.3514489E+00 -0.8877905E-01
80 -2.081505 -3.186035 -0.665662 0.1466878E+00 0.5411979E+00 0.1098302E+01 0.5194936E+01 0.1136090E+00 0.2073450E+00 -0.2793906E+00 -0.7204554E-01
81 -1.901234 -2.796548 0.657666 0.1468592E+00 0.6101220E+00 0.1204360E+01 0.4617054E+01 0.2210556E-01 0.2190606E+00 -0.2855907E+00 -0.6653008E-01
85 -2.849142 -1.808880 0.628688 0.1269227E+00 0.5291207E+00 0.8800946E+00 0.4174685E+01 0.1014499E-01 0.1802248E+00 -0.2281694E+00 -0.4794462E-01
87 -1.843643 -0.539437 2.859368 0.1648721E+00 0.6858390E+00 0.1542964E+01 0.4980844E+01 0.1025396E-01 0.2566422E+00 -0.3418247E+00 -0.8518245E-01
88 -1.899097 0.533642 -2.789733 0.1007056E+00 0.4376938E+00 0.5752439E+00 0.3431880E+01 0.4077697E-01 0.1355370E+00 -0.1616506E+00 -0.2611355E-01
91 -2.001563 0.876669 3.025466 0.1316459E+00 0.5161885E+00 0.8972919E+00 0.4547963E+01 0.3009300E-01 0.1838483E+00 -0.2386496E+00 -0.5480122E-01
98 -1.742528 1.702934 0.544903 0.4611449E-01 0.1841557E+00 0.8238617E-01 0.2218999E+01 0.1078759E-01 0.4771933E-01 -0.4939974E-01 -0.1680411E-02
103 0.553788 2.785999 1.798289 0.1344757E+00 0.5620378E+00 0.1002265E+01 0.4327668E+01 0.8332608E-02 0.1950193E+00 -0.2495292E+00 -0.5450990E-01
104 -0.885253 -3.550034 -1.248433 0.3206865E+00 -0.1661997E+01 0.5734463E+01 -0.6229462E+01 0.2800152E-02 0.1543900E+00 -0.7242793E+00 -0.5698893E+00
105 -0.020005 -3.370880 -1.211046 0.2628344E-01 0.8543997E-01 0.2810562E-01 0.1873940E+01 0.3154992E-02 0.2091122E-01 -0.2046244E-01 0.4487739E-03
107 -0.860439 2.003122 3.011753 0.1458770E+00 0.5752835E+00 0.1128047E+01 0.4842201E+01 0.4745217E-01 0.2119488E+00 -0.2800768E+00 -0.6812797E-01
109 -0.601764 -1.791419 2.879051 0.1085831E+00 0.4710509E+00 0.6730928E+00 0.3615341E+01 0.2491727E-01 0.1494672E+00 -0.1811717E+00 -0.3170449E-01
110 -0.017452 -1.304142 -3.351002 0.2809792E-01 0.8925433E-01 0.3195563E-01 0.2004969E+01 0.2143722E-01 0.2233206E-01 -0.2235054E-01 -0.1847792E-04
111 -0.866766 -1.366833 -3.564505 0.3227863E+00 -0.1644707E+01 0.5738975E+01 -0.6363800E+01 0.2166110E-02 0.1619899E+00 -0.7351565E+00 -0.5731665E+00
112 -0.584252 2.756576 -1.795592 0.1430063E+00 0.5878929E+00 0.1123983E+01 0.4583952E+01 0.1041226E-01 0.2102685E+00 -0.2735638E+00 -0.6329529E-01
114 -0.838878 2.984442 1.993616 0.1442582E+00 0.5663391E+00 0.1095886E+01 0.4828038E+01 0.3671791E-01 0.2083193E+00 -0.2750538E+00 -0.6673451E-01
116 0.006335 2.961341 -0.005692 0.5993897E-02 0.2399856E-01 0.8376169E-03 0.5679063E+00 0.1849125E+01 0.4567633E-02 -0.3135625E-02 0.1432008E-02
117 -0.538554 1.702432 1.742019 0.4638778E-01 0.1867670E+00 0.8462862E-01 0.2209627E+01 0.1591639E-01 0.4832306E-01 -0.4995437E-01 -0.1631311E-02
119 -0.578662 -0.563871 -0.478995 0.1921674E+00 0.5236067E+00 0.1432983E+01 0.8421852E+01 0.2206852E-01 0.2710069E+00 -0.4111121E+00 -0.1401052E+00
121 -0.520554 0.402005 0.465681 0.1772360E+00 0.4666176E+00 0.1180407E+01 0.8258577E+01 0.2522989E-02 0.2383361E+00 -0.3600179E+00 -0.1216818E+00
123 0.103156 -2.055664 -1.022692 0.7849355E-02 0.2997087E-01 0.1459682E-02 0.7128043E+00 0.4689377E+00 0.5885286E-02 -0.4277854E-02 0.1607432E-02
124 -0.627413 -2.785537 1.902660 0.1255654E+00 0.5455914E+00 0.9205121E+00 0.3976754E+01 0.8807160E-02 0.1813353E+00 -0.2262728E+00 -0.4493750E-01
127 -0.633729 1.790206 -2.787511 0.1735521E+00 0.7291808E+00 0.1741079E+01 0.5103028E+01 0.2121793E-01 0.2765730E+00 -0.3708509E+00 -0.9427784E-01
129 0.468152 1.662380 -1.736554 0.4863784E-01 0.1948090E+00 0.9439343E-01 0.2292423E+01 0.1336244E-01 0.5107586E-01 -0.5344946E-01 -0.2373607E-02
133 0.101559 -1.135287 -1.943743 0.8024300E-02 0.3146033E-01 0.1597746E-02 0.7044690E+00 0.1517741E+00 0.6166839E-02 -0.4468596E-02 0.1698243E-02
135 -0.090038 3.143958 -3.211977 0.2416872E+00 0.8879574E+00 0.3156202E+01 0.7277413E+01 0.4502393E-02 0.4172443E+00 -0.6124992E+00 -0.1952549E+00
136 0.080859 3.188396 3.208352 0.2425906E+00 0.8886083E+00 0.3175718E+01 0.7317444E+01 0.3931225E-02 0.4190323E+00 -0.6159125E+00 -0.1968802E+00
137 0.409833 -0.550956 0.448806 0.1815683E+00 0.4850745E+00 0.1261761E+01 0.8270624E+01 0.7576788E-02 0.2480069E+00 -0.3747453E+00 -0.1267383E+00
139 0.393671 0.389331 -0.489363 0.1792103E+00 0.4726557E+00 0.1213070E+01 0.8305006E+01 0.1809993E-02 0.2423346E+00 -0.3665053E+00 -0.1241707E+00
141 0.866484 -3.036151 2.058997 0.1143934E+00 0.4717162E+00 0.7110972E+00 0.3937925E+01 0.1675432E-01 0.1560186E+00 -0.1941082E+00 -0.3808960E-01
142 0.565400 1.799356 2.761389 0.1541161E+00 0.6492907E+00 0.1348755E+01 0.4701690E+01 0.1950140E-01 0.2354136E+00 -0.3085045E+00 -0.7309091E-01
143 0.810921 1.910276 -2.991145 0.1312118E+00 0.5093839E+00 0.8815366E+00 0.4583418E+01 0.3233031E-01 0.1821773E+00 -0.2370086E+00 -0.5483130E-01
146 0.863149 -1.967544 3.071133 0.1126065E+00 0.4670483E+00 0.6917810E+00 0.3874274E+01 0.6348347E-02 0.1532361E+00 -0.1897101E+00 -0.3647402E-01
148 0.503947 -1.766249 1.758092 0.4316021E-01 0.1837403E+00 0.8139999E-01 0.1991658E+01 0.1479161E-01 0.4587121E-01 -0.4580734E-01 0.6386863E-04
149 0.819846 2.926931 -2.004730 0.1268630E+00 0.5080435E+00 0.8423924E+00 0.4344473E+01 0.2830935E-01 0.1766398E+00 -0.2262687E+00 -0.4962893E-01
150 1.168747 -2.364771 -1.979166 0.4715101E-01 0.1253128E+00 0.9184926E-01 0.3384043E+01 0.6728261E-02 0.3855481E-01 -0.4578141E-01 -0.7226599E-02
152 1.147938 -1.825136 -2.543391 0.3071822E+00 -0.1514844E+01 0.5128675E+01 -0.6361680E+01 0.5902067E-02 0.1490657E+00 -0.6768426E+00 -0.5277769E+00
154 1.657767 -1.822902 0.506124 0.4671575E-01 0.1866701E+00 0.8573806E-01 0.2236886E+01 0.1752912E-01 0.4851002E-01 -0.5035250E-01 -0.1842482E-02
156 1.818003 0.537157 2.748738 0.1200319E+00 0.5008887E+00 0.7792839E+00 0.4018212E+01 0.1788231E-01 0.1673430E+00 -0.2094638E+00 -0.4212082E-01
157 1.700461 0.482431 -1.718475 0.4564104E-01 0.1823528E+00 0.8049686E-01 0.2202723E+01 0.1904480E-01 0.4712849E-01 -0.4866879E-01 -0.1540299E-02
158 1.978480 0.787975 -2.974779 0.1416623E+00 0.5610645E+00 0.1064323E+01 0.4728144E+01 0.4161942E-01 0.2040438E+00 -0.2678215E+00 -0.6377769E-01
159 1.678688 1.697220 -0.537171 0.4124078E-01 0.1630883E+00 0.6228109E-01 0.2080024E+01 0.2276268E-01 0.4131587E-01 -0.4185966E-01 -0.5437932E-03
160 1.770785 -2.920854 -0.590994 0.2053515E+00 0.7903993E+00 0.2305515E+01 0.6231556E+01 0.1022488E-01 0.3369590E+00 -0.4763181E+00 -0.1393591E+00
161 1.961674 -3.087435 0.868717 0.1559926E+00 0.6001379E+00 0.1282059E+01 0.5190417E+01 0.2613586E-01 0.2298132E+00 -0.3095920E+00 -0.7977875E-01
162 1.967946 2.960802 -0.866590 0.1488174E+00 0.5868762E+00 0.1179391E+01 0.4907079E+01 0.3828815E-01 0.2178064E+00 -0.2888937E+00 -0.7108732E-01
163 1.777302 2.791560 0.556093 0.1471045E+00 0.6167492E+00 0.1219637E+01 0.4580168E+01 0.1400204E-01 0.2204921E+00 -0.2867970E+00 -0.6630486E-01
164 2.017169 -0.847153 3.028018 0.1604148E+00 0.6251994E+00 0.1373225E+01 0.5219979E+01 0.2900622E-01 0.2401802E+00 -0.3240606E+00 -0.8388038E-01
165 1.830415 -0.626103 -2.781440 0.1375926E+00 0.5135566E+00 0.9524188E+00 0.4920581E+01 0.1113746E+00 0.1908843E+00 -0.2533795E+00 -0.6249516E-01
166 1.723916 -0.591989 1.712351 0.4317784E-01 0.1734986E+00 0.7081870E-01 0.2110663E+01 0.2515351E-01 0.4417464E-01 -0.4497463E-01 -0.7999922E-03
168 2.715108 -1.879904 -0.570650 0.1177949E+00 0.4861550E+00 0.7421390E+00 0.4012199E+01 0.2004315E-01 0.1622988E+00 -0.2030588E+00 -0.4076003E-01
169 2.935071 -2.042753 0.824333 0.9564446E-01 0.3779694E+00 0.4430004E+00 0.3646892E+01 0.6366916E-03 0.1204288E+00 -0.1463652E+00 -0.2593645E-01
170 3.008065 -0.874722 1.973311 0.1729959E+00 0.6714137E+00 0.1612347E+01 0.5512509E+01 0.5412609E-01 0.2661178E+00 -0.3643823E+00 -0.9826443E-01
171 2.767344 -0.600327 -1.784306 0.1552803E+00 0.6494799E+00 0.1361652E+01 0.4759647E+01 0.1957035E-01 0.2370506E+00 -0.3117312E+00 -0.7468063E-01
172 3.231215 -0.081840 -3.164072 0.2418822E+00 0.8841947E+00 0.3149442E+01 0.7318212E+01 0.2190813E-02 0.4169793E+00 -0.6129099E+00 -0.1959306E+00
173 3.241365 0.049928 3.165137 0.2413815E+00 0.8800564E+00 0.3129477E+01 0.7327279E+01 0.1171370E-02 0.4153602E+00 -0.6107062E+00 -0.1953461E+00
174 3.150793 -3.287913 -0.077815 0.2370949E+00 0.8713084E+00 0.3028879E+01 0.7183093E+01 0.1042879E-01 0.4059968E+00 -0.5941665E+00 -0.1881697E+00
175 2.990301 0.826761 -1.966035 0.1411380E+00 0.5659536E+00 0.1065156E+01 0.4658425E+01 0.4066053E-01 0.2041778E+00 -0.2668672E+00 -0.6268940E-01
176 2.771809 0.540538 1.786877 0.1287785E+00 0.5422550E+00 0.9194791E+00 0.4173324E+01 0.1236577E-01 0.1846677E+00 -0.2337717E+00 -0.4910398E-01
177 2.968829 1.976875 -0.845307 0.1385994E+00 0.5466472E+00 0.1011647E+01 0.4679237E+01 0.2788252E-01 0.1976867E+00 -0.2587116E+00 -0.6102489E-01
178 -3.093213 -0.977499 -1.972845 0.1189408E+00 0.4824374E+00 0.7663725E+00 0.4108883E+01 0.1706516E-01 0.1630012E+00 -0.2053930E+00 -0.4239184E-01
179 -2.085376 -0.823448 -3.178625 0.1355317E+00 0.5256165E+00 0.9842531E+00 0.4688269E+01 0.1044672E+00 0.1902791E+00 -0.2491540E+00 -0.5887495E-01
180 -1.830048 -1.788071 -0.481715 0.5015101E-01 0.2005028E+00 0.1017823E+00 0.2344007E+01 0.3709167E-01 0.5299963E-01 -0.5587356E-01 -0.2873932E-02
181 -1.979752 2.982189 0.856466 0.1305844E+00 0.5181605E+00 0.8890919E+00 0.4469931E+01 0.2898588E-01 0.1828660E+00 -0.2361919E+00 -0.5332587E-01
182 -1.801908 2.779987 -0.550536 0.1343967E+00 0.5600683E+00 0.9940160E+00 0.4338637E+01 0.9818143E-02 0.1945919E+00 -0.2491668E+00 -0.5457484E-01
183 -0.066431 -3.225522 3.315565 0.2195552E+00 0.8201771E+00 0.2595973E+01 0.6713440E+01 0.2856305E-02 0.3661216E+00 -0.5271989E+00 -0.1610773E+00
184 2.744079 1.805932 0.554454 0.1504804E+00 0.6348249E+00 0.1287712E+01 0.4621245E+01 0.1007957E-01 0.2280409E+00 -0.2973755E+00 -0.6933464E-01
185 3.171092 3.201149 0.058176 0.2431741E+00 0.8828242E+00 0.3170013E+01 0.7394938E+01 0.2733669E-02 0.4191553E+00 -0.6176045E+00 -0.1984492E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
84 0.961954 -1.235171 -1.164734 0.4744306E-02 0.1836657E-01 0.1469300E-03 0.5025811E+00 -0.4540141E+00 0.3445708E-02 -0.2299772E-02 0.1145936E-02
89 -1.147418 1.092634 -1.115888 0.5221811E-02 0.1986085E-01 0.1450295E-03 0.5453188E+00 -0.2982156E+00 0.3761413E-02 -0.2557613E-02 0.1203800E-02
90 -2.383977 -0.002300 0.033784 0.4856808E-02 0.1974131E-01 0.1897268E-03 0.4862080E+00 -0.3781519E+00 0.3690151E-02 -0.2444974E-02 0.1245177E-02
93 -1.153058 -1.116363 1.210970 0.5311562E-02 0.2018046E-01 0.1488210E-03 0.5521442E+00 -0.2242338E+00 0.3827682E-02 -0.2610249E-02 0.1217433E-02
100 -1.949580 1.961751 1.971510 0.1261058E-01 0.5950003E-01 0.1687609E-02 0.7912629E+00 -0.9468146E+00 0.1187835E-01 -0.8881683E-02 0.2996662E-02
101 -0.014524 2.252480 0.019983 0.4678099E-02 0.1913498E-01 0.1531732E-03 0.4712313E+00 -0.2904235E+00 0.3564872E-02 -0.2345999E-02 0.1218873E-02
108 2.269938 -0.033040 0.018466 0.4548107E-02 0.1869398E-01 0.1582925E-03 0.4602169E+00 -0.3064800E+00 0.3474133E-02 -0.2274772E-02 0.1199361E-02
115 -0.124938 -0.147493 -2.389815 0.3810062E-02 0.1501709E-01 0.1066654E-03 0.4264952E+00 -0.3961248E+00 0.2769711E-02 -0.1785151E-02 0.9845609E-03
120 0.018727 -0.066089 2.334989 0.4485772E-02 0.1809535E-01 0.1483613E-03 0.4646310E+00 -0.3391449E+00 0.3366211E-02 -0.2208584E-02 0.1157627E-02
138 1.062762 1.080030 1.061461 0.4727901E-02 0.1866794E-01 0.1277903E-03 0.4916214E+00 -0.2395116E+00 0.3493721E-02 -0.2320458E-02 0.1173263E-02
140 -0.089573 -2.482400 -0.055197 0.3892141E-02 0.1536959E-01 0.1175619E-03 0.4317827E+00 -0.2618724E+00 0.2838111E-02 -0.1833826E-02 0.1004286E-02
145 1.925066 1.893949 -1.956248 0.1240494E-01 0.5841251E-01 0.1642776E-02 0.7842088E+00 -0.9571686E+00 0.1164407E-01 -0.8685010E-02 0.2959059E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 148 1 13 2.423714 2.425574 30
2 109 1 24 2.033594 2.033784 29
3 124 1 26 1.976973 1.977255 28
4 146 1 33 2.030042 2.030410 27
5 141 1 39 2.024210 2.024570 26
6 183 1 41 1.778250 1.778253 22
7 137 2 13 1.708881 1.708889 21
8 119 2 14 1.683974 1.683999 22
9 139 2 15 1.714920 1.714935 23
10 121 2 16 1.719667 1.719673 21
11 129 3 15 2.381433 2.383101 29
12 127 3 23 1.857053 1.857360 23
13 112 3 25 1.933536 1.933948 27
14 143 3 34 1.978476 1.979099 26
15 149 3 40 1.990124 1.990738 28
16 135 3 43 1.740819 1.740827 23
17 117 4 16 2.398783 2.400695 31
18 142 4 22 1.902244 1.902707 28
19 103 4 27 1.956075 1.956466 27
20 107 4 35 1.934758 1.935346 27
21 114 4 38 1.940593 1.941196 27
22 136 4 44 1.739362 1.739370 23
23 154 5 13 2.397198 2.398853 27
24 168 5 18 2.009661 2.009996 24
25 160 5 28 1.803208 1.803310 25
26 169 5 29 2.105446 2.105998 27
27 161 5 39 1.909865 1.910363 24
28 174 5 45 1.748230 1.748249 23
29 159 6 15 2.450717 2.452361 27
30 184 6 20 1.911431 1.911864 26
31 163 6 27 1.920475 1.920927 26
32 177 6 31 1.955158 1.955734 25
33 162 6 40 1.927668 1.928272 25
34 185 6 46 1.738650 1.738656 21
35 98 7 16 2.405221 2.406892 30
36 79 7 19 1.871528 1.871823 25
37 182 7 25 1.956585 1.957030 24
38 66 7 32 1.937595 1.938159 26
39 181 7 38 1.979367 1.979981 26
40 69 7 47 1.741371 1.741380 23
41 180 8 14 2.364932 2.367126 27
42 85 8 17 1.978629 1.979037 27
43 81 8 26 1.923994 1.924340 27
44 65 8 30 1.919902 1.920510 27
45 80 8 37 1.941906 1.943039 28
46 63 8 48 1.740680 1.740692 24
47 57 9 14 2.393527 2.396193 30
48 75 9 19 2.055674 2.055891 26
49 88 9 23 2.062690 2.062910 27
50 178 9 30 2.010563 2.010995 24
51 179 9 36 1.968127 1.969099 24
52 60 9 49 1.778503 1.778516 24
53 61 10 16 2.392456 2.394058 30
54 71 10 17 1.915828 1.916273 28
55 87 10 24 1.878054 1.878350 27
56 77 10 32 1.983273 1.983908 26
57 91 10 35 1.976171 1.976770 28
58 74 10 50 1.740651 1.740658 23
59 166 11 13 2.428482 2.430213 27
60 176 11 20 1.972119 1.972534 24
61 156 11 22 2.001474 2.001862 25
62 170 11 29 1.869055 1.869523 24
63 164 11 33 1.898226 1.898699 24
64 173 11 51 1.741414 1.741423 22
65 157 12 15 2.408587 2.410257 27
66 171 12 18 1.899746 1.900309 25
67 165 12 21 1.967253 1.967922 25
68 175 12 31 1.946575 1.947141 26
69 158 12 34 1.946503 1.947144 24
70 172 12 42 1.740649 1.740655 23
71 133 14 21 3.096845 3.105814 33
72 123 14 28 3.104146 3.110299 33
73 70 17 19 3.254742 3.269079 35
74 110 21 52 1.892926 1.893944 27
75 152 21 54 1.009353 1.009440 18
76 116 25 27 3.208120 3.212463 35
77 105 28 53 1.905931 1.906765 27
78 150 28 54 1.684857 1.686798 23
79 111 36 52 0.993077 0.993164 19
80 104 37 53 0.995297 0.995422 23

Timing

Factor
Cpu 265011.96
System 485.45
Elapsed 266920.68


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