GENERAL INFO

Title: /AsMoW As01Mo09W03O40-1H-iso-131846552
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115909
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo9O40W3
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: -2
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 0.53
System 0.04
Elapsed 2.18

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 1.72

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.08
System 0.04
Elapsed 1.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.04
Elapsed 1.45

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.04
Elapsed 2.65

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -364.9933 eV
Kinetic Energy 411.5714 eV
Coulomb (Steric+OrbInt) Energy -144.5973 eV
XC Energy -340.4906 eV
Solvation -5.0237 eV
Total Bonding Energy -443.5334 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000087415
Orthogonalized Fragments: 0.00041067101982
SCF: 0.00020738349327

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
-9.26762036 5.10830921 -2.78237338 10.94190165

Quadrupole moment

XX YY ZZ XY XZ YZ
12.07928476 -28.53176111 5.95789748 0.27340493 -6.00293005 -12.35268969

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.978152 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.862 41.078 229.866 319.805
Internal Energy (kcal.mol-1): 0.889 0.889 130.136 131.913
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 226.109 232.071
G (kJ.mol-1 // kcal.mol-1) -42639 // -10191

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.076695 -2.502308 2.613531
Mo -0.060688 -2.583957 -2.540289
Mo 0.209057 2.508226 -2.676229
Mo -0.107095 2.540869 2.579031
Mo -2.455588 2.577532 0.013637
Mo -2.525787 -2.549079 -0.064585
Mo -2.523464 -0.191937 -2.619456
Mo -2.638443 0.189243 2.538702
Mo 2.616075 0.036271 -2.510948
W 2.552221 -2.614058 0.175884
W 2.523967 2.562228 -0.126080
W 2.565292 -0.098068 2.525753
O 0.973802 -0.954970 0.972085
O -0.962735 -0.981970 -0.996838
O 0.993392 0.987821 -0.996392
O -1.001103 1.014215 0.925670
O -3.007929 -1.155790 1.153796
O 3.022570 -1.201543 -1.149793
O -2.976449 1.206885 -1.063150
O 2.999007 1.147969 1.123020
O 1.148341 -1.123550 -3.003106
O 1.173710 1.138018 3.001536
O -1.162385 1.204114 -2.933401
O -1.175724 -1.171517 2.975492
O -1.125142 3.085417 -1.109181
O -1.138682 -3.033216 1.120484
O 1.146224 2.991125 1.152455
O 1.188978 -3.025089 -1.175843
O 3.427096 -1.526060 1.498164
O -3.404685 -1.463834 -1.530320
O 3.405989 1.520538 -1.535201
O -3.426513 1.550136 1.550249
O 1.545738 -1.522532 3.403106
O 1.555235 1.520242 -3.484629
O -1.488478 1.468613 3.441943
O -1.507263 -1.480490 -3.497081
O -1.525553 -3.373024 -1.586387
O -1.537756 3.372808 1.542726
O 1.500942 -3.427752 1.509172
O 1.510845 3.422010 -1.537073
O -0.241300 -3.707375 3.786590
O 0.247309 -3.739833 -3.764023
O -0.171983 3.725032 -3.819232
O 0.201251 3.735651 3.762898
O 3.744825 -3.812488 -0.144200
O 3.720360 3.760050 0.192603
O -3.775488 3.880018 -0.228019
O -3.731763 -3.736859 0.196345
O -3.741682 0.239495 -3.743522
O -3.808805 -0.163834 3.736949
O 3.771185 0.219262 3.712851
O 3.793012 -0.272448 -3.714378
As -0.001919 0.015188 -0.025083
H -4.538614 3.708605 -0.823933

Total CPs

Type CP Number
3,-3 54
3,+1 39
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.076695 -2.502308 2.613531 0.1240647E+06
2 -0.060688 -2.583957 -2.540289 0.1240647E+06
3 0.209057 2.508226 -2.676229 0.1240647E+06
4 -0.107095 2.540869 2.579031 0.1240648E+06
5 -2.455588 2.577532 0.013637 0.1240648E+06
6 -2.525787 -2.549079 -0.064585 0.1240647E+06
7 -2.523464 -0.191937 -2.619456 0.1240647E+06
8 -2.638443 0.189243 2.538702 0.1240648E+06
9 2.616075 0.036271 -2.510948 0.1240647E+06
10 2.552221 -2.614058 0.175884 0.4361414E+07
11 2.523967 2.562228 -0.126080 0.4361414E+07
12 2.565292 -0.098068 2.525753 0.4361414E+07
13 0.973802 -0.954970 0.972085 0.3190211E+03
14 -0.962735 -0.981970 -0.996838 0.3190370E+03
15 0.993392 0.987821 -0.996392 0.3190216E+03
16 -1.001103 1.014215 0.925670 0.3190465E+03
17 -3.007929 -1.155790 1.153796 0.3190231E+03
18 3.022570 -1.201543 -1.149793 0.3189810E+03
19 -2.976449 1.206885 -1.063150 0.3191761E+03
20 2.999007 1.147969 1.123020 0.3188822E+03
21 1.148341 -1.123550 -3.003106 0.3190240E+03
22 1.173710 1.138018 3.001536 0.3189509E+03
23 -1.162385 1.204114 -2.933401 0.3189972E+03
24 -1.175724 -1.171517 2.975492 0.3190657E+03
25 -1.125142 3.085417 -1.109181 0.3191725E+03
26 -1.138682 -3.033216 1.120484 0.3190408E+03
27 1.146224 2.991125 1.152455 0.3189489E+03
28 1.188978 -3.025089 -1.175843 0.3189596E+03
29 3.427096 -1.526060 1.498164 0.3189887E+03
30 -3.404685 -1.463834 -1.530320 0.3191486E+03
31 3.405989 1.520538 -1.535201 0.3190674E+03
32 -3.426513 1.550136 1.550249 0.3191977E+03
33 1.545738 -1.522532 3.403106 0.3190568E+03
34 1.555235 1.520242 -3.484629 0.3191692E+03
35 -1.488478 1.468613 3.441943 0.3191211E+03
36 -1.507263 -1.480490 -3.497081 0.3191670E+03
37 -1.525553 -3.373024 -1.586387 0.3191414E+03
38 -1.537756 3.372808 1.542726 0.3191621E+03
39 1.500942 -3.427752 1.509172 0.3190607E+03
40 1.510845 3.422010 -1.537073 0.3190615E+03
41 -0.241300 -3.707375 3.786590 0.3195676E+03
42 0.247309 -3.739833 -3.764023 0.3195754E+03
43 -0.171983 3.725032 -3.819232 0.3195720E+03
44 0.201251 3.735651 3.762898 0.3195833E+03
45 3.744825 -3.812488 -0.144200 0.3194280E+03
46 3.720360 3.760050 0.192603 0.3194219E+03
47 -3.775488 3.880018 -0.228019 0.3188014E+03
48 -3.731763 -3.736859 0.196345 0.3195686E+03
49 -3.741682 0.239495 -3.743522 0.3195741E+03
50 -3.808805 -0.163834 3.736949 0.3195708E+03
51 3.771185 0.219262 3.712851 0.3194239E+03
52 3.793012 -0.272448 -3.714378 0.3195720E+03
53 -0.001919 0.015188 -0.025083 0.4276080E+05
54 -4.538614 3.708605 -0.823933 0.4462652E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.584749 -0.491508 1.641562 0.8236756E-02 0.3174640E-01 0.8407839E-03 0.7291984E+00 -0.1498857E+01 0.6255626E-02 -0.4574652E-02 0.1680974E-02
58 -0.161114 0.141244 2.892830 0.4981310E-02 0.2046310E-01 0.4572942E-03 0.4892689E+00 -0.2425832E+01 0.3827682E-02 -0.2539589E-02 0.1288094E-02
59 -2.194151 1.266114 1.210970 0.2748785E-01 0.1131540E+00 0.1931418E-01 0.1524677E+01 -0.2094057E+02 0.2604747E-01 -0.2380644E-01 0.2241031E-02
60 -2.159872 -1.382799 -1.070916 0.2762299E-01 0.1109122E+00 0.1626233E-01 0.1568260E+01 -0.3353987E+01 0.2573284E-01 -0.2373762E-01 0.1995219E-02
62 -2.917306 -0.198741 -0.208159 0.5167786E-02 0.2180913E-01 0.4605894E-03 0.4880702E+00 -0.1771647E+01 0.4078371E-02 -0.2704460E-02 0.1373911E-02
63 -0.475406 1.723152 -0.592936 0.8505798E-02 0.3354519E-01 0.9092930E-03 0.7280726E+00 -0.1459242E+01 0.6608504E-02 -0.4830710E-02 0.1777794E-02
65 -2.892383 0.156849 0.175444 0.5381029E-02 0.2240477E-01 0.6088570E-03 0.5082160E+00 -0.7019571E+01 0.4208564E-02 -0.2815936E-02 0.1392628E-02
69 -0.190263 -0.154145 -2.854288 0.5178369E-02 0.2122721E-01 0.4710187E-03 0.5031629E+00 -0.2178617E+01 0.3982899E-02 -0.2658996E-02 0.1323903E-02
74 -1.676384 -0.519286 0.520767 0.8494710E-02 0.3263455E-01 0.8819080E-03 0.7467637E+00 -0.1490136E+01 0.6454520E-02 -0.4750404E-02 0.1704117E-02
79 -1.720210 1.801037 -1.697169 0.1210430E-01 0.5946448E-01 0.2460197E-02 0.7394714E+00 -0.1306775E+01 0.1174292E-01 -0.8619730E-02 0.3123195E-02
81 -0.197638 2.924162 0.227842 0.5676429E-02 0.2429923E-01 0.6252294E-03 0.5122470E+00 -0.2217136E+01 0.4568504E-02 -0.3062203E-02 0.1506302E-02
82 -1.666222 0.491654 -0.600981 0.9033309E-02 0.3617968E-01 0.1085708E-02 0.7462653E+00 -0.1490532E+01 0.7154932E-02 -0.5264943E-02 0.1889988E-02
86 -0.536319 0.549003 -1.644871 0.9270722E-02 0.3596648E-01 0.1103873E-02 0.7838587E+00 -0.1529252E+01 0.7169107E-02 -0.5346594E-02 0.1822514E-02
89 0.163532 0.193178 -2.850361 0.5228811E-02 0.2132798E-01 0.5111308E-03 0.5089419E+00 -0.3107714E+01 0.4006944E-02 -0.2681891E-02 0.1325053E-02
96 -1.072663 -1.368696 -2.220154 0.2562970E-01 0.1004494E+00 0.1319420E-01 0.1528404E+01 -0.3197292E+01 0.2313854E-01 -0.2116473E-01 0.1973813E-02
97 -1.744702 -1.764729 1.720798 0.1197073E-01 0.5986240E-01 0.2402883E-02 0.7210961E+00 -0.1262656E+01 0.1177567E-01 -0.8585746E-02 0.3189927E-02
100 1.089669 -1.352808 2.163328 0.2770322E-01 0.1116881E+00 0.1700382E-01 0.1564913E+01 -0.4023778E+01 0.2589726E-01 -0.2387251E-01 0.2024749E-02
101 -1.381857 -2.158926 -1.092857 0.2835053E-01 0.1148826E+00 0.1800905E-01 0.1581106E+01 -0.3991455E+01 0.2671549E-01 -0.2471034E-01 0.2005152E-02
102 -1.303758 1.166435 2.154121 0.2578232E-01 0.1035917E+00 0.1574448E-01 0.1496780E+01 -0.8978194E+01 0.2372587E-01 -0.2155381E-01 0.2172057E-02
105 -0.163879 -2.903657 -0.214836 0.5181744E-02 0.2144706E-01 0.5030453E-03 0.4985462E+00 -0.2497961E+01 0.4020024E-02 -0.2678284E-02 0.1341740E-02
108 2.171750 -1.256917 1.189991 0.2821762E-01 0.1144589E+00 0.1895244E-01 0.1574578E+01 -0.7026627E+01 0.2658584E-01 -0.2455695E-01 0.2028891E-02
109 -0.513072 -1.675042 0.528313 0.8518550E-02 0.3298888E-01 0.8788260E-03 0.7422013E+00 -0.1459485E+01 0.6518330E-02 -0.4789439E-02 0.1728890E-02
110 -1.034999 2.160618 1.424116 0.2928587E-01 0.1200833E+00 0.1812554E-01 0.1596715E+01 -0.2781757E+01 0.2800299E-01 -0.2598517E-01 0.2017823E-02
114 1.661613 0.536535 0.509556 0.9194878E-02 0.3603142E-01 0.1038549E-02 0.7718065E+00 -0.1449141E+01 0.7163956E-02 -0.5320058E-02 0.1843898E-02
116 0.540617 -0.516830 -1.670049 0.9134251E-02 0.3547441E-01 0.1037551E-02 0.7753294E+00 -0.1484876E+01 0.7058416E-02 -0.5248230E-02 0.1810186E-02
118 0.560223 -1.677890 -0.540250 0.8313657E-02 0.3227816E-01 0.8363131E-03 0.7283798E+00 -0.1452435E+01 0.6359308E-02 -0.4649076E-02 0.1710232E-02
124 1.754834 -1.755328 -1.757574 0.1205728E-01 0.6075093E-01 0.2457101E-02 0.7191330E+00 -0.1250090E+01 0.1194549E-01 -0.8703244E-02 0.3242244E-02
128 0.231420 2.959691 -0.226948 0.5576871E-02 0.2339824E-01 0.5459964E-03 0.5165127E+00 -0.1872429E+01 0.4403269E-02 -0.2956977E-02 0.1446291E-02
131 0.525319 1.669957 0.515550 0.9096457E-02 0.3508492E-01 0.1010463E-02 0.7785378E+00 -0.1479557E+01 0.6985610E-02 -0.5199989E-02 0.1785621E-02
134 1.100366 2.168912 -1.409885 0.2860234E-01 0.1156856E+00 0.1797338E-01 0.1593442E+01 -0.3631347E+01 0.2696171E-01 -0.2500200E-01 0.1959706E-02
135 0.500023 0.584981 1.644437 0.8514763E-02 0.3271758E-01 0.8720754E-03 0.7478015E+00 -0.1469938E+01 0.6472357E-02 -0.4765319E-02 0.1707038E-02
136 1.682302 -0.539872 -0.546417 0.8437660E-02 0.3271759E-01 0.8661773E-03 0.7365493E+00 -0.1461619E+01 0.6457021E-02 -0.4734643E-02 0.1722378E-02
138 0.181834 -2.929300 0.141385 0.5194537E-02 0.2125546E-01 0.5058868E-03 0.5051117E+00 -0.2701275E+01 0.3989925E-02 -0.2665986E-02 0.1323939E-02
141 1.423105 1.066991 -2.211796 0.2534750E-01 0.9892618E-01 0.1260163E-01 0.1523563E+01 -0.3003581E+01 0.2276771E-01 -0.2080387E-01 0.1963836E-02
143 2.175835 1.057780 -1.400627 0.2898418E-01 0.1174379E+00 0.1856672E-01 0.1604747E+01 -0.3674699E+01 0.2742541E-01 -0.2549134E-01 0.1934072E-02
154 1.047988 -2.157601 1.405350 0.2621503E-01 0.1035822E+00 0.1375061E-01 0.1539023E+01 -0.2960974E+01 0.2390602E-01 -0.2191647E-01 0.1989543E-02
155 2.897266 -0.167134 0.126258 0.5300082E-02 0.2171029E-01 0.5457343E-03 0.5113894E+00 -0.3506794E+01 0.4080983E-02 -0.2734393E-02 0.1346591E-02
156 1.738437 1.734963 1.734919 0.1222299E-01 0.6184063E-01 0.2542096E-02 0.7227176E+00 -0.1248863E+01 0.1216899E-01 -0.8877828E-02 0.3291164E-02
170 2.891575 0.146163 -0.189187 0.5268710E-02 0.2183184E-01 0.5262696E-03 0.5035354E+00 -0.2618972E+01 0.4096686E-02 -0.2735412E-02 0.1361274E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -3.169317 3.242369 -0.132819 0.1608527E+00 0.6122871E+00 0.1363723E+01 0.5354331E+01 0.1197029E+00 0.2386473E+00 -0.3242229E+00 -0.8557557E-01
57 -4.368816 3.742912 -0.693177 0.3271856E+00 -0.1781172E+01 0.6298079E+01 -0.6010318E+01 0.1202621E-02 0.1491968E+00 -0.7436866E+00 -0.5944898E+00
64 -2.897793 0.112080 0.127992 0.5382048E-02 0.2215200E-01 0.6457085E-03 0.5141773E+00 0.6310321E+01 0.4166586E-02 -0.2795171E-02 0.1371414E-02
66 -3.264707 0.000507 3.180215 0.2432124E+00 0.8645248E+00 0.3126857E+01 0.7553449E+01 0.1303920E-02 0.4161768E+00 -0.6162224E+00 -0.2000456E+00
67 -2.741901 0.538574 -1.803982 0.8032851E-01 0.3252649E+00 0.3104199E+00 0.3168294E+01 0.2150686E-01 0.9714976E-01 -0.1129833E+00 -0.1583355E-01
68 -3.175545 0.039060 -3.220324 0.2424089E+00 0.8729857E+00 0.3131052E+01 0.7439097E+01 0.3624806E-02 0.4160903E+00 -0.6139342E+00 -0.1978439E+00
70 -2.972115 -0.862543 -2.027572 0.1533378E+00 0.5918299E+00 0.1224110E+01 0.5114838E+01 0.6285832E-01 0.2247681E+00 -0.3015787E+00 -0.7681059E-01
71 -3.039790 0.911005 2.003815 0.1667105E+00 0.6522493E+00 0.1484487E+01 0.5335042E+01 0.8510161E-01 0.2536989E+00 -0.3443356E+00 -0.9063662E-01
72 -1.785946 0.592629 1.698812 0.3985850E-01 0.1681617E+00 0.6402208E-01 0.1905845E+01 0.1653338E-01 0.4138070E-01 -0.4072098E-01 0.6597160E-03
73 -1.708912 -0.572380 -1.770395 0.4543401E-01 0.1929060E+00 0.8789046E-01 0.2066502E+01 0.2212247E-01 0.4876103E-01 -0.4929555E-01 -0.5345269E-03
75 -3.171487 -3.184972 0.073705 0.2427055E+00 0.8673870E+00 0.3123936E+01 0.7502391E+01 0.1051447E-02 0.4157093E+00 -0.6145719E+00 -0.1988626E+00
77 -2.813779 -0.520466 1.805892 0.1234583E+00 0.5114369E+00 0.8134317E+00 0.4124343E+01 0.1591829E-01 0.1731287E+00 -0.2183982E+00 -0.4526947E-01
78 -2.713236 1.840738 -0.558373 0.1798475E+00 0.7399049E+00 0.1822301E+01 0.5336761E+01 0.6103287E-02 0.2878465E+00 -0.3907167E+00 -0.1028702E+00
80 -2.941595 2.025041 0.820777 0.9536783E-01 0.3671135E+00 0.4273782E+00 0.3736652E+01 0.1607699E-01 0.1183429E+00 -0.1449074E+00 -0.2656451E-01
84 -2.964970 -1.966892 -0.836272 0.1105340E+00 0.4282014E+00 0.5997123E+00 0.4096927E+01 0.2758722E-01 0.1444632E+00 -0.1818759E+00 -0.3741280E-01
85 -2.763729 -1.807372 0.578579 0.1408157E+00 0.5931753E+00 0.1098132E+01 0.4427739E+01 0.1209692E-01 0.2082969E+00 -0.2683000E+00 -0.6000311E-01
90 -1.865411 -0.522262 2.751909 0.1013862E+00 0.4237195E+00 0.5339540E+00 0.3585086E+01 0.1480064E-01 0.1339145E+00 -0.1618992E+00 -0.2798466E-01
91 -1.986532 -2.961278 -0.864691 0.1179828E+00 0.4566142E+00 0.6919463E+00 0.4283135E+01 0.3281554E-01 0.1575915E+00 -0.2010295E+00 -0.4343799E-01
92 -1.788266 -2.785556 0.566159 0.1504258E+00 0.6259451E+00 0.1250527E+01 0.4683971E+01 0.2321856E-01 0.2264870E+00 -0.2964878E+00 -0.7000076E-01
93 -1.697894 1.767176 0.461998 0.5301683E-01 0.2140705E+00 0.1167663E+00 0.2408496E+01 0.3214482E-01 0.5716124E-01 -0.6080487E-01 -0.3643626E-02
94 -1.743513 2.828694 -0.586123 0.1827823E+00 0.7435939E+00 0.1863743E+01 0.5455494E+01 0.2041025E-01 0.2929603E+00 -0.4000222E+00 -0.1070619E+00
95 -1.957354 2.971795 0.823884 0.1326054E+00 0.5114640E+00 0.8858342E+00 0.4645868E+01 0.2841625E-01 0.1842521E+00 -0.2406382E+00 -0.5638610E-01
98 -1.973823 -0.876053 -3.067695 0.1654849E+00 0.6354792E+00 0.1440363E+01 0.5408904E+01 0.7134213E-01 0.2491318E+00 -0.3393938E+00 -0.9026199E-01
99 -1.802944 0.542890 -2.766513 0.1202304E+00 0.5061087E+00 0.7792720E+00 0.3987739E+01 0.1153232E-01 0.1684443E+00 -0.2103615E+00 -0.4191716E-01
103 -2.017397 0.862093 2.996473 0.1348860E+00 0.5211669E+00 0.9257619E+00 0.4690807E+01 0.4219982E-01 0.1887234E+00 -0.2471550E+00 -0.5843166E-01
106 -0.464695 -0.464563 -0.494268 0.1887222E+00 0.5248974E+00 0.1426888E+01 0.8151618E+01 0.1176768E-02 0.2657647E+00 -0.4003050E+00 -0.1345403E+00
107 0.020515 -2.923682 -0.027144 0.5231166E-02 0.2088271E-01 0.6074701E-03 0.5201842E+00 0.2628523E+01 0.3933070E-02 -0.2645464E-02 0.1287607E-02
111 0.554170 2.759957 1.822908 0.1278103E+00 0.5368066E+00 0.8853634E+00 0.4162989E+01 0.1175465E-01 0.1825811E+00 -0.2309606E+00 -0.4837946E-01
112 -0.016390 2.949521 0.037690 0.5748120E-02 0.2334115E-01 0.7905959E-03 0.5445452E+00 0.1542684E+01 0.4419788E-02 -0.3004288E-02 0.1415499E-02
113 -1.710397 -1.730431 -0.521532 0.4402638E-01 0.1839356E+00 0.8012443E-01 0.2056533E+01 0.1053074E-01 0.4641716E-01 -0.4685043E-01 -0.4332671E-03
117 -0.483856 0.496624 0.431279 0.1842163E+00 0.4981373E+00 0.1317473E+01 0.8250446E+01 0.1024708E-01 0.2542668E+00 -0.3839994E+00 -0.1297325E+00
119 -0.545312 1.745255 1.717629 0.4210861E-01 0.1761800E+00 0.7210110E-01 0.1993462E+01 0.7862904E-02 0.4399701E-01 -0.4394901E-01 0.4799172E-04
120 0.517460 -1.696332 1.757836 0.4138071E-01 0.1733424E+00 0.6948907E-01 0.1968059E+01 0.1257438E-01 0.4310491E-01 -0.4287421E-01 0.2306953E-03
121 -0.836372 -2.979990 -2.024028 0.1438658E+00 0.5598534E+00 0.1070378E+01 0.4861851E+01 0.6101021E-01 0.2067224E+00 -0.2734815E+00 -0.6675905E-01
122 -0.560004 -2.765279 1.822011 0.1145275E+00 0.4712982E+00 0.6860699E+00 0.3949122E+01 0.9117173E-02 0.1561003E+00 -0.1943760E+00 -0.3827574E-01
123 -0.818974 -1.991405 -3.020345 0.1019044E+00 0.3969008E+00 0.5029475E+00 0.3859990E+01 0.2093167E-01 0.1299849E+00 -0.1607445E+00 -0.3075965E-01
125 -0.515807 1.815907 -2.793586 0.1415041E+00 0.5928312E+00 0.1102635E+01 0.4466462E+01 0.1907067E-01 0.2091326E+00 -0.2700574E+00 -0.6092482E-01
126 -0.837397 1.962753 3.012151 0.1323381E+00 0.5164479E+00 0.8941366E+00 0.4585585E+01 0.4889210E-01 0.1847503E+00 -0.2403886E+00 -0.5563832E-01
127 -0.488480 2.792128 -1.854156 0.8095070E-01 0.3296124E+00 0.3173788E+00 0.3166971E+01 0.1219004E-01 0.9843009E-01 -0.1144571E+00 -0.1602700E-01
129 -0.502948 -1.747356 -1.734928 0.4405522E-01 0.1849889E+00 0.8070102E-01 0.2047057E+01 0.3394139E-01 0.4660992E-01 -0.4697263E-01 -0.3627064E-03
130 -0.588713 -1.793869 2.786876 0.1596194E+00 0.6705547E+00 0.1432077E+01 0.4826751E+01 0.3363446E-01 0.2466175E+00 -0.3255963E+00 -0.7897880E-01
132 0.028598 0.063839 -2.857195 0.5246500E-02 0.2090548E-01 0.5893832E-03 0.5221586E+00 0.2908821E+01 0.3939080E-02 -0.2651788E-02 0.1287291E-02
133 1.720240 1.736339 -0.550830 0.5073672E-01 0.2075981E+00 0.1063410E+00 0.2308131E+01 0.1276472E-01 0.5456483E-01 -0.5723014E-01 -0.2665309E-02
137 0.103025 -3.202300 -3.195875 0.2435622E+00 0.8701670E+00 0.3146954E+01 0.7522470E+01 0.3089333E-02 0.4177697E+00 -0.6179977E+00 -0.2002280E+00
139 -0.092792 -3.147743 3.241296 0.2434530E+00 0.8649130E+00 0.3129763E+01 0.7562512E+01 0.4221851E-02 0.4166903E+00 -0.6171523E+00 -0.2004620E+00
140 0.567972 1.796324 2.783862 0.1292958E+00 0.5457501E+00 0.9144447E+00 0.4174393E+01 0.6242705E-02 0.1858823E+00 -0.2353271E+00 -0.4944480E-01
142 0.588878 1.716118 -1.798242 0.4419725E-01 0.1874765E+00 0.8230339E-01 0.2030759E+01 0.1668790E-01 0.4710940E-01 -0.4734967E-01 -0.2402780E-03
145 0.854112 -1.973996 3.008713 0.1375259E+00 0.5355050E+00 0.9713408E+00 0.4715096E+01 0.5051469E-01 0.1944574E+00 -0.2550386E+00 -0.6058115E-01
147 0.576654 -1.808177 -2.765976 0.1282487E+00 0.5325421E+00 0.8810078E+00 0.4220340E+01 0.5178368E-02 0.1824032E+00 -0.2316709E+00 -0.4926770E-01
148 0.891488 2.971581 -2.058754 0.1306910E+00 0.5046009E+00 0.8631248E+00 0.4596293E+01 0.3833681E-01 0.1807374E+00 -0.2353245E+00 -0.5458715E-01
149 0.057117 3.180565 3.212724 0.2443407E+00 0.8705503E+00 0.3166402E+01 0.7559256E+01 0.2492136E-03 0.4192880E+00 -0.6209385E+00 -0.2016505E+00
150 0.005248 3.159794 -3.287297 0.2427426E+00 0.8704305E+00 0.3130086E+01 0.7478062E+01 0.3970585E-02 0.4162856E+00 -0.6149636E+00 -0.1986780E+00
151 0.468503 -0.450993 0.455721 0.1854727E+00 0.5070232E+00 0.1348800E+01 0.8198201E+01 0.2409510E-02 0.2576988E+00 -0.3886418E+00 -0.1309430E+00
152 0.477021 0.484201 -0.492584 0.1863396E+00 0.5150833E+00 0.1378732E+01 0.8132881E+01 0.3385915E-02 0.2603935E+00 -0.3920162E+00 -0.1316227E+00
153 -0.860277 2.963955 2.022376 0.1316502E+00 0.5164723E+00 0.8915510E+00 0.4545714E+01 0.6906109E-01 0.1839010E+00 -0.2386840E+00 -0.5478295E-01
157 1.786333 2.773938 0.554686 0.1440740E+00 0.6054352E+00 0.1167707E+01 0.4506662E+01 0.9528645E-02 0.2145930E+00 -0.2778273E+00 -0.6323422E-01
159 1.726411 -1.746247 0.562362 0.4378332E-01 0.1764478E+00 0.7332159E-01 0.2124115E+01 0.1708524E-01 0.4502444E-01 -0.4593693E-01 -0.9124925E-03
160 1.835560 -0.575287 -2.753016 0.1340949E+00 0.5537634E+00 0.9664281E+00 0.4371622E+01 0.6253233E-02 0.1931624E+00 -0.2478840E+00 -0.5472155E-01
161 1.731553 -0.516884 1.711190 0.4828043E-01 0.1959269E+00 0.9385726E-01 0.2251494E+01 0.1227533E-01 0.5103484E-01 -0.5308794E-01 -0.2053103E-02
162 1.819929 0.560780 2.762912 0.1465613E+00 0.6162236E+00 0.1215972E+01 0.4555894E+01 0.9957265E-02 0.2196810E+00 -0.2853061E+00 -0.6562511E-01
163 1.770303 0.505258 -1.720688 0.4275721E-01 0.1784852E+00 0.7463819E-01 0.2018489E+01 0.3656719E-01 0.4475881E-01 -0.4489631E-01 -0.1375033E-03
164 2.045506 0.813526 -3.000144 0.9892454E-01 0.3863188E+00 0.4723003E+00 0.3774337E+01 0.1638426E-01 0.1251405E+00 -0.1537014E+00 -0.2856083E-01
165 1.979386 -3.031284 0.887915 0.1663241E+00 0.6550767E+00 0.1503841E+01 0.5291511E+01 0.5496913E-01 0.2536105E+00 -0.3434519E+00 -0.8984134E-01
166 1.824872 -2.815856 -0.542128 0.1312000E+00 0.5533536E+00 0.9605097E+00 0.4218588E+01 0.1368448E-01 0.1894910E+00 -0.2406437E+00 -0.5115264E-01
167 2.780753 0.564901 1.774714 0.1446278E+00 0.6107311E+00 0.1184238E+01 0.4496238E+01 0.7056215E-02 0.2162049E+00 -0.2797270E+00 -0.6352210E-01
168 2.760954 1.806220 0.537968 0.1374795E+00 0.5801790E+00 0.1061550E+01 0.4349585E+01 0.9344726E-02 0.2018439E+00 -0.2586431E+00 -0.5679916E-01
169 1.973741 2.999976 -0.877783 0.1446932E+00 0.5693634E+00 0.1111052E+01 0.4826555E+01 0.4312539E-01 0.2093965E+00 -0.2764523E+00 -0.6705570E-01
171 3.198440 -3.263364 0.002920 0.2551560E+00 0.9228509E+00 0.3503465E+01 0.7664633E+01 0.1974274E-02 0.4485299E+00 -0.6663471E+00 -0.2178172E+00
172 3.001017 -2.021464 0.877905 0.1500146E+00 0.5911213E+00 0.1204462E+01 0.4937331E+01 0.3538847E-01 0.2201269E+00 -0.2924736E+00 -0.7234663E-01
173 2.785657 -1.861201 -0.526499 0.1217841E+00 0.5125649E+00 0.8138416E+00 0.4022678E+01 0.1698472E-01 0.1713393E+00 -0.2145374E+00 -0.4319808E-01
174 2.974713 1.995788 -0.872368 0.1368468E+00 0.5337242E+00 0.9764405E+00 0.4691956E+01 0.2840745E-01 0.1932961E+00 -0.2531612E+00 -0.5986508E-01
175 3.171945 3.210931 0.045711 0.2537934E+00 0.9279197E+00 0.3490675E+01 0.7555040E+01 0.1652141E-02 0.4467562E+00 -0.6615325E+00 -0.2147763E+00
176 3.003462 -0.857100 1.967948 0.1367113E+00 0.5430795E+00 0.9890332E+00 0.4603524E+01 0.2984890E-01 0.1946832E+00 -0.2535966E+00 -0.5891336E-01
177 2.813781 -0.619801 -1.787356 0.1508244E+00 0.6376662E+00 0.1279076E+01 0.4618198E+01 0.2280882E-01 0.2289806E+00 -0.2985446E+00 -0.6956402E-01
178 3.010386 0.821902 -1.984337 0.1345331E+00 0.5250514E+00 0.9256100E+00 0.4635823E+01 0.5256490E-01 0.1889271E+00 -0.2465914E+00 -0.5766427E-01
179 2.900666 -0.044122 0.002202 0.5314573E-02 0.2137042E-01 0.6200786E-03 0.5218921E+00 0.3598989E+01 0.4026448E-02 -0.2710290E-02 0.1316158E-02
180 3.218534 0.073136 3.168797 0.2545317E+00 0.9266374E+00 0.3500888E+01 0.7602208E+01 0.1156270E-02 0.4479600E+00 -0.6642606E+00 -0.2163006E+00
181 2.011060 -0.853958 2.973174 0.1372478E+00 0.5404086E+00 0.9898985E+00 0.4656577E+01 0.3220323E-01 0.1949204E+00 -0.2547386E+00 -0.5981821E-01
182 0.823570 -2.967612 2.017906 0.1096112E+00 0.4303999E+00 0.5946796E+00 0.4019442E+01 0.1846683E-01 0.1438153E+00 -0.1800306E+00 -0.3621531E-01
183 0.924643 1.974524 -3.087067 0.1677878E+00 0.6469624E+00 0.1488671E+01 0.5436691E+01 0.7359890E-01 0.2543827E+00 -0.3470248E+00 -0.9264208E-01
184 3.245877 -0.127771 -3.155744 0.2435830E+00 0.8672650E+00 0.3138891E+01 0.7548716E+01 0.1874778E-02 0.4173249E+00 -0.6178335E+00 -0.2005086E+00
185 0.600819 -2.799647 -1.815518 0.1440129E+00 0.6101386E+00 0.1161188E+01 0.4468761E+01 0.1958116E-01 0.2152966E+00 -0.2780585E+00 -0.6276193E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -1.112661 -1.095968 1.100968 0.4999697E-02 0.1925201E-01 0.1372420E-03 0.5232507E+00 -0.2177178E+00 0.3628403E-02 -0.2443803E-02 0.1184600E-02
76 -2.335658 -0.052973 -0.051136 0.4607496E-02 0.1910048E-01 0.1799127E-03 0.4602676E+00 -0.4911678E+00 0.3549719E-02 -0.2324318E-02 0.1225401E-02
83 -1.082535 1.166535 -1.112858 0.5326546E-02 0.2086046E-01 0.1656020E-03 0.5366594E+00 -0.4738660E+00 0.3943200E-02 -0.2671285E-02 0.1271915E-02
87 1.091203 1.111228 1.114949 0.5288971E-02 0.2052801E-01 0.1529196E-03 0.5389539E+00 -0.1257335E+00 0.3882320E-02 -0.2632638E-02 0.1249682E-02
88 0.033580 2.329380 -0.050778 0.4784302E-02 0.1982794E-01 0.1823268E-03 0.4720993E+00 -0.4032811E+00 0.3694687E-02 -0.2432391E-02 0.1262297E-02
104 -0.072691 0.057434 2.313816 0.4397688E-02 0.1780242E-01 0.1533034E-03 0.4569214E+00 -0.3726704E+00 0.3305999E-02 -0.2161393E-02 0.1144605E-02
115 -0.005968 0.015269 -2.345837 0.4747844E-02 0.1927143E-01 0.1938017E-03 0.4795787E+00 -0.3328259E+00 0.3596995E-02 -0.2376133E-02 0.1220862E-02
144 0.036310 -2.329956 -0.007360 0.4493549E-02 0.1824779E-01 0.1574421E-03 0.4620817E+00 -0.3300985E+00 0.3392630E-02 -0.2223313E-02 0.1169317E-02
146 1.131134 -1.133438 -1.091296 0.5087947E-02 0.1975710E-01 0.1421652E-03 0.5249617E+00 -0.2887213E-01 0.3725005E-02 -0.2510735E-02 0.1214270E-02
158 2.336461 -0.016381 -0.034223 0.4660447E-02 0.1909051E-01 0.1763471E-03 0.4693622E+00 -0.2799803E+00 0.3555101E-02 -0.2337573E-02 0.1217528E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 120 1 13 2.427633 2.429192 29
2 130 1 24 1.862947 1.863445 29
3 122 1 26 1.997046 1.997643 27
4 145 1 33 1.934290 1.935088 28
5 182 1 39 2.025964 2.026832 27
6 139 1 41 1.711541 1.711554 24
7 129 2 14 2.400477 2.402295 30
8 147 2 21 1.951599 1.952186 27
9 185 2 28 1.902098 1.902545 29
10 123 2 36 2.055644 2.056469 29
11 121 2 37 1.917912 1.918715 28
12 137 2 42 1.711267 1.711280 23
13 142 3 15 2.397637 2.399500 30
14 125 3 23 1.909895 1.910431 27
15 127 3 25 2.137493 2.138081 30
16 183 3 34 1.855214 1.855769 25
17 148 3 40 1.956357 1.957217 26
18 150 3 43 1.712385 1.712401 21
19 119 4 16 2.421471 2.423046 30
20 140 4 22 1.946012 1.946531 25
21 111 4 27 1.951579 1.952111 26
22 126 4 35 1.950018 1.950886 28
23 153 4 38 1.952649 1.953138 25
24 149 4 44 1.710007 1.710018 20
25 159 5 13 2.424441 2.426149 27
26 173 5 18 1.993450 1.993862 31
27 166 5 28 1.963299 1.963710 25
28 172 5 29 1.922906 1.923548 28
29 165 5 39 1.882803 1.883378 25
30 171 5 45 1.720753 1.720763 24
31 133 6 15 2.361961 2.363709 31
32 168 6 20 1.945776 1.946162 28
33 157 6 27 1.927895 1.928337 26
34 174 6 31 1.961811 1.962485 27
35 169 6 40 1.938180 1.938905 28
36 175 6 46 1.722699 1.722705 26
37 93 7 16 2.321915 2.323280 30
38 78 7 19 1.819187 1.820060 24
39 94 7 25 1.813492 1.814105 25
40 80 7 32 2.087921 2.088866 28
41 95 7 38 1.952688 1.953907 27
42 56 7 47 1.870028 1.871633 28
43 113 8 14 2.401678 2.403548 30
44 85 8 17 1.912633 1.913132 28
45 92 8 26 1.887547 1.888139 27
46 84 8 30 2.024499 2.025369 25
47 91 8 37 1.998809 1.999731 27
48 75 8 48 1.712684 1.712695 24
49 73 9 14 2.385982 2.387918 30
50 67 9 19 2.141024 2.141676 28
51 99 9 23 1.974856 1.975474 26
52 70 9 30 1.892218 1.892984 26
53 98 9 36 1.860983 1.861531 25
54 68 9 49 1.712809 1.712828 21
55 72 10 16 2.441994 2.443605 31
56 77 10 17 1.965604 1.966236 28
57 90 10 24 2.044995 2.045525 27
58 71 10 32 1.857451 1.857960 25
59 103 10 35 1.942949 1.943708 29
60 66 10 50 1.711784 1.711799 21
61 161 11 13 2.383486 2.385188 27
62 167 11 20 1.925714 1.926099 25
63 162 11 22 1.921140 1.921565 26
64 176 11 29 1.959032 1.959750 28
65 181 11 33 1.959167 1.959857 28
66 180 11 51 1.721650 1.721655 25
67 163 12 15 2.415042 2.416494 27
68 177 12 18 1.884188 1.884621 28
69 160 12 21 1.934334 1.934872 25
70 178 12 31 1.943989 1.944882 28
71 164 12 34 2.067754 2.068577 25
72 184 12 52 1.711354 1.711367 24
73 151 13 53 1.699289 1.699295 22
74 106 14 53 1.691686 1.691691 24
75 152 15 53 1.697085 1.697089 23
76 117 16 53 1.703043 1.703059 27
77 64 17 19 3.240073 3.257428 35
78 179 18 20 3.269012 3.278807 35
79 132 21 23 3.280599 3.291231 35
80 112 25 27 3.206711 3.214199 35
81 107 26 28 3.269738 3.278454 35
82 57 47 54 0.983288 0.983552 21

Timing

Factor
Cpu 271830.92
System 487.60
Elapsed 273829.84


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