GENERAL INFO

Title: /PMoW P01Mo02W09O39-2H-iso-3604
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115089
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo2O39PW9
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: -5
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 0.36
System 0.02
Elapsed 1.59

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.72
System 0.05
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.03
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -384.0926 eV
Kinetic Energy 403.3391 eV
Coulomb (Steric+OrbInt) Energy -56.4334 eV
XC Energy -389.7807 eV
Solvation -29.5298 eV
Total Bonding Energy -456.4974 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000068045
Orthogonalized Fragments: 0.00044904543687
SCF: 0.00031710103477

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
2.60054868 -0.63907611 1.73788481 3.19241528

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.22493228 7.66272296 -12.80417252 10.39430535 8.40939688 0.83062693

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.251215 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.323 41.538 221.954 312.814
Internal Energy (kcal.mol-1): 0.889 0.889 134.053 135.830
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 214.286 220.248
G (kJ.mol-1 // kcal.mol-1) -43864.7 // -10483.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.069801 -2.539130 2.559162
W 0.081644 2.482340 -2.515259
W -0.114073 2.540000 2.549385
W 2.425854 -2.606668 -0.004836
W -2.565923 2.484768 0.074055
W -2.599459 -2.522302 -0.093761
W -2.506054 -0.256548 -2.667213
W 2.551504 -0.136755 2.522529
W 2.606756 0.087833 -2.547129
P -0.083171 -0.032416 -0.031452
Mo 2.556539 2.567478 -0.064689
Mo -2.566672 0.106000 2.599377
O 0.829487 -0.934498 0.869645
O -1.032350 -0.901835 -0.888455
O 0.845929 0.844932 -0.932360
O -0.908885 0.915666 0.908784
O -3.043106 -1.143142 1.207885
O 3.054380 -1.162897 -1.149954
O -3.020557 1.165181 -1.096707
O 3.036876 1.188672 1.192992
O 1.347287 -1.226574 -3.132403
O 1.157135 1.159391 2.981801
O -1.174714 1.142559 -3.003861
O -1.182849 -1.148212 3.083659
O -1.139577 3.033312 -1.138679
O -1.234696 -2.990066 1.254761
O 1.168984 3.048262 1.173190
O 1.155541 -3.056391 -1.202087
O 3.330398 -1.492920 1.493329
O -3.440813 -1.548704 -1.501021
O 3.394877 1.497220 -1.449668
O -3.393626 1.527936 1.573316
O 1.458967 -1.475441 3.406861
O 1.526600 1.461772 -3.375140
O -1.489396 1.507773 3.439871
O -1.760866 -1.463440 -3.692481
O -1.541604 -3.603277 -1.275513
O -1.483723 3.378812 1.522591
O 1.458032 -3.386259 1.518349
O 1.506107 3.351793 -1.501514
O -0.204167 -3.738076 3.781845
O 3.878014 -0.106101 -3.712258
O -0.191741 3.685762 -3.734636
O 0.208437 3.739233 3.762285
O 3.671653 -3.803235 -0.226286
O 3.748443 3.780059 0.217300
O -3.759139 3.722244 -0.199398
O -3.859529 -3.662331 0.249868
O -3.850480 0.288384 -3.643369
O -3.764496 -0.184558 3.804793
O 3.748761 0.156767 3.743457
H 1.086731 -1.929555 -2.460965
H -0.566174 -3.367920 -1.289499

Total CPs

Type CP Number
3,-3 53
3,+1 39
3,-1 78
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.069801 -2.539130 2.559162 0.4361414E+07
2 0.081644 2.482340 -2.515259 0.4361414E+07
3 -0.114073 2.540000 2.549385 0.4361414E+07
4 2.425854 -2.606668 -0.004836 0.4361415E+07
5 -2.565923 2.484768 0.074055 0.4361414E+07
6 -2.599459 -2.522302 -0.093761 0.4361414E+07
7 -2.506054 -0.256548 -2.667213 0.4361415E+07
8 2.551504 -0.136755 2.522529 0.4361414E+07
9 2.606756 0.087833 -2.547129 0.4361415E+07
10 -0.083171 -0.032416 -0.031452 0.2439527E+04
11 2.556539 2.567478 -0.064689 0.1240650E+06
12 -2.566672 0.106000 2.599377 0.1240649E+06
13 0.829487 -0.934498 0.869645 0.3187807E+03
14 -1.032350 -0.901835 -0.888455 0.3187783E+03
15 0.845929 0.844932 -0.932360 0.3187814E+03
16 -0.908885 0.915666 0.908784 0.3187736E+03
17 -3.043106 -1.143142 1.207885 0.3189441E+03
18 3.054380 -1.162897 -1.149954 0.3188516E+03
19 -3.020557 1.165181 -1.096707 0.3190122E+03
20 3.036876 1.188672 1.192992 0.3189372E+03
21 1.347287 -1.226574 -3.132403 0.3187358E+03
22 1.157135 1.159391 2.981801 0.3188789E+03
23 -1.174714 1.142559 -3.003861 0.3188388E+03
24 -1.182849 -1.148212 3.083659 0.3189465E+03
25 -1.139577 3.033312 -1.138679 0.3188625E+03
26 -1.234696 -2.990066 1.254761 0.3188800E+03
27 1.168984 3.048262 1.173190 0.3189459E+03
28 1.155541 -3.056391 -1.202087 0.3191348E+03
29 3.330398 -1.492920 1.493329 0.3189912E+03
30 -3.440813 -1.548704 -1.501021 0.3189240E+03
31 3.394877 1.497220 -1.449668 0.3190196E+03
32 -3.393626 1.527936 1.573316 0.3190171E+03
33 1.458967 -1.475441 3.406861 0.3189426E+03
34 1.526600 1.461772 -3.375140 0.3189515E+03
35 -1.489396 1.507773 3.439871 0.3190136E+03
36 -1.760866 -1.463440 -3.692481 0.3193086E+03
37 -1.541604 -3.603277 -1.275513 0.3187352E+03
38 -1.483723 3.378812 1.522591 0.3189740E+03
39 1.458032 -3.386259 1.518349 0.3189333E+03
40 1.506107 3.351793 -1.501514 0.3190186E+03
41 -0.204167 -3.738076 3.781845 0.3193398E+03
42 3.878014 -0.106101 -3.712258 0.3193290E+03
43 -0.191741 3.685762 -3.734636 0.3193420E+03
44 0.208437 3.739233 3.762285 0.3193324E+03
45 3.671653 -3.803235 -0.226286 0.3193041E+03
46 3.748443 3.780059 0.217300 0.3194811E+03
47 -3.759139 3.722244 -0.199398 0.3193120E+03
48 -3.859529 -3.662331 0.249868 0.3193436E+03
49 -3.850480 0.288384 -3.643369 0.3192776E+03
50 -3.764496 -0.184558 3.804793 0.3194809E+03
51 3.748761 0.156767 3.743457 0.3193325E+03
52 1.086731 -1.929555 -2.460965 0.4292368E+00
53 -0.566174 -3.367920 -1.289499 0.4318309E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.723407 0.540454 -0.501070 0.9849843E-02 0.4150808E-01 0.1419154E-02 0.7513853E+00 -0.1483303E+01 0.8217537E-02 -0.6058053E-02 0.2159483E-02
58 -0.644520 -1.680382 0.550046 0.8790355E-02 0.3660474E-01 0.1058775E-02 0.7048336E+00 -0.1434922E+01 0.7175800E-02 -0.5200415E-02 0.1975384E-02
61 -2.121452 1.062863 1.355283 0.2420998E-01 0.9479780E-01 0.1204587E-01 0.1472783E+01 -0.3756447E+01 0.2161699E-01 -0.1953453E-01 0.2082458E-02
65 -2.010798 2.006789 2.052284 0.1251157E-01 0.5889477E-01 0.2085622E-02 0.7889623E+00 -0.1172100E+01 0.1175187E-01 -0.8780044E-02 0.2971825E-02
67 1.208949 -1.119347 2.101034 0.2388783E-01 0.9302826E-01 0.1187091E-01 0.1467662E+01 -0.4353433E+01 0.2119363E-01 -0.1913019E-01 0.2063438E-02
68 -0.618419 0.492680 -1.679658 0.9207511E-02 0.3928029E-01 0.1236881E-02 0.7095923E+00 -0.1450847E+01 0.7708089E-02 -0.5596106E-02 0.2111983E-02
70 -1.738517 -0.491916 0.601467 0.9026164E-02 0.3780118E-01 0.1161566E-02 0.7133126E+00 -0.1466839E+01 0.7423698E-02 -0.5397103E-02 0.2026596E-02
73 -0.113402 0.101528 2.944225 0.5165271E-02 0.2127700E-01 0.5482714E-03 0.4998709E+00 -0.4979877E+01 0.3989324E-02 -0.2659397E-02 0.1329927E-02
75 -1.319029 1.065904 2.140727 0.2347876E-01 0.9151796E-01 0.1104493E-01 0.1449546E+01 -0.3466895E+01 0.2078047E-01 -0.1868146E-01 0.2099016E-02
77 1.855643 -1.785900 -1.763076 0.1414645E-01 0.6733077E-01 0.3372408E-02 0.8468606E+00 -0.1370994E+01 0.1359762E-01 -0.1036255E-01 0.3235074E-02
78 0.008606 -2.945402 0.083781 0.4461943E-02 0.1829591E-01 0.3381926E-03 0.4554765E+00 -0.1931370E+01 0.3396541E-02 -0.2219105E-02 0.1177436E-02
82 0.363876 -1.756080 -0.684444 0.7298795E-02 0.2989895E-01 0.8688073E-03 0.6329594E+00 -0.1771065E+01 0.5771693E-02 -0.4068648E-02 0.1703045E-02
84 -0.588119 -0.532038 1.711051 0.8170934E-02 0.3371639E-01 0.8876602E-03 0.6774723E+00 -0.1420686E+01 0.6571146E-02 -0.4713193E-02 0.1857953E-02
85 -0.316096 -1.106603 -2.561489 0.3565490E-02 0.1419324E-01 0.1428883E-03 0.4040145E+00 -0.1302737E+01 0.2604468E-02 -0.1660626E-02 0.9438420E-03
86 1.672869 0.533606 0.532987 0.7262803E-02 0.2943766E-01 0.6786414E-03 0.6376029E+00 -0.1424083E+01 0.5688342E-02 -0.4017267E-02 0.1671075E-02
87 0.416634 -0.827220 -1.787666 0.5373713E-02 0.2233963E-01 0.4960051E-03 0.5085434E+00 -0.1858875E+01 0.4196633E-02 -0.2808358E-02 0.1388274E-02
89 0.549948 1.700506 0.497533 0.7736196E-02 0.3183929E-01 0.7923974E-03 0.6549311E+00 -0.1422691E+01 0.6175404E-02 -0.4390986E-02 0.1784418E-02
94 0.151422 2.951961 -0.116134 0.5311225E-02 0.2201268E-01 0.5688328E-03 0.5061330E+00 -0.3450179E+01 0.4133003E-02 -0.2762836E-02 0.1370168E-02
95 2.074076 1.320474 -1.011459 0.2179237E-01 0.8469802E-01 0.9445237E-02 0.1383292E+01 -0.3574560E+01 0.1899809E-01 -0.1682168E-01 0.2176414E-02
96 1.765365 1.781787 1.747426 0.1234209E-01 0.6199092E-01 0.2559959E-02 0.7327116E+00 -0.1244419E+01 0.1222438E-01 -0.8951032E-02 0.3273349E-02
99 -0.560420 1.670243 -0.540400 0.9061827E-02 0.3761167E-01 0.1100837E-02 0.7216338E+00 -0.1417523E+01 0.7399522E-02 -0.5396127E-02 0.2003395E-02
101 -0.098189 2.954925 0.130497 0.5328482E-02 0.2181395E-01 0.5802118E-03 0.5135128E+00 -0.5171104E+01 0.4102398E-02 -0.2751308E-02 0.1351090E-02
102 1.295692 1.021044 -2.117215 0.2563730E-01 0.1022310E+00 0.1444375E-01 0.1502512E+01 -0.4597960E+01 0.2343863E-01 -0.2131952E-01 0.2119111E-02
104 0.294329 -1.468824 -1.698206 0.5465142E-02 0.2205274E-01 0.5424029E-03 0.5298500E+00 -0.2419620E+01 0.4162317E-02 -0.2811449E-02 0.1350868E-02
107 2.055181 -1.317706 1.044815 0.2412818E-01 0.9484905E-01 0.1233305E-01 0.1463708E+01 -0.4306042E+01 0.2159282E-01 -0.1947337E-01 0.2119448E-02
108 1.962665 -2.011847 2.006910 0.1249215E-01 0.5877442E-01 0.2101981E-02 0.7885335E+00 -0.1184289E+01 0.1172680E-01 -0.8760002E-02 0.2966802E-02
109 1.663571 -0.569444 -0.552749 0.8136733E-02 0.3373603E-01 0.8718306E-03 0.6723612E+00 -0.1401182E+01 0.6567788E-02 -0.4701569E-02 0.1866219E-02
111 1.195117 -2.139281 1.090206 0.2571923E-01 0.1032303E+00 0.1510476E-01 0.1495900E+01 -0.5863904E+01 0.2363932E-01 -0.2147105E-01 0.2168268E-02
120 -1.802700 -1.719851 1.828300 0.1248538E-01 0.6293419E-01 0.2639880E-02 0.7357489E+00 -0.1249498E+01 0.1241836E-01 -0.9103163E-02 0.3315192E-02
122 -2.201515 -1.132038 -1.284281 0.2776712E-01 0.1143208E+00 0.1817364E-01 0.1534756E+01 -0.4772338E+01 0.2636408E-01 -0.2414795E-01 0.2216129E-02
123 -1.757972 1.732446 -1.732873 0.1173997E-01 0.5729670E-01 0.2242606E-02 0.7293376E+00 -0.1287668E+01 0.1129064E-01 -0.8257111E-02 0.3033531E-02
125 -1.259734 2.120576 1.124246 0.2634684E-01 0.1060094E+00 0.1576371E-01 0.1516409E+01 -0.5196844E+01 0.2436630E-01 -0.2223025E-01 0.2136049E-02
126 -0.214932 -0.417508 -3.044453 0.3307355E-02 0.1296565E-01 0.1518528E-03 0.3901996E+00 -0.1592921E+01 0.2371742E-02 -0.1502070E-02 0.8696713E-03
128 0.521738 0.495529 1.669091 0.8495386E-02 0.3576957E-01 0.9952530E-03 0.6814038E+00 -0.1418096E+01 0.6977159E-02 -0.5011925E-02 0.1965234E-02
130 2.031294 1.987610 -1.996711 0.1243750E-01 0.5920717E-01 0.2138620E-02 0.7770705E+00 -0.1180524E+01 0.1178487E-01 -0.8767943E-02 0.3016925E-02
135 2.963589 0.074189 -0.040133 0.4862472E-02 0.1999944E-01 0.4920343E-03 0.4808658E+00 -0.5694849E+01 0.3733950E-02 -0.2468040E-02 0.1265910E-02
137 -2.916226 -0.208841 -0.178631 0.5256332E-02 0.2158203E-01 0.4512250E-03 0.5073707E+00 -0.1767459E+01 0.4053260E-02 -0.2711011E-02 0.1342249E-02
147 1.375589 2.051129 -0.969103 0.2273992E-01 0.8777563E-01 0.9383816E-02 0.1432917E+01 -0.2595946E+01 0.1986990E-01 -0.1779590E-01 0.2074004E-02
157 -0.236322 -2.244098 -1.068040 0.7412414E-02 0.2992709E-01 0.9195272E-03 0.6488556E+00 -0.1890151E+01 0.5796947E-02 -0.4112121E-02 0.1684826E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -3.280976 -3.138902 0.091264 0.2461418E+00 0.9074305E+00 0.3293840E+01 0.7341343E+01 0.1688882E-02 0.4288117E+00 -0.6307658E+00 -0.2019541E+00
56 -3.028237 -1.993156 -0.846753 0.1558514E+00 0.6189501E+00 0.1316772E+01 0.5025069E+01 0.6269333E-01 0.2327528E+00 -0.3107681E+00 -0.7801528E-01
57 -1.778587 -1.673023 -0.475062 0.4721154E-01 0.1875485E+00 0.8812559E-01 0.2265930E+01 0.1870297E-01 0.4896524E-01 -0.5104336E-01 -0.2078119E-02
62 -2.795589 1.771674 -0.554899 0.1913684E+00 0.7856193E+00 0.2100258E+01 0.5574226E+01 0.1966440E-01 0.3134040E+00 -0.4304032E+00 -0.1169992E+00
64 -1.710113 0.502697 1.722298 0.3502962E-01 0.1424049E+00 0.4524944E-01 0.1814738E+01 0.1151225E-01 0.3450197E-01 -0.3340271E-01 0.1099256E-02
66 -2.987173 1.967925 0.871412 0.1362549E+00 0.5345207E+00 0.9751583E+00 0.4651244E+01 0.2691707E-01 0.1926779E+00 -0.2517256E+00 -0.5904769E-01
71 -2.764063 0.488755 -1.835620 0.7718260E-01 0.3247788E+00 0.2957873E+00 0.2968642E+01 0.1000348E-01 0.9430280E-01 -0.1074109E+00 -0.1310810E-01
72 -1.796576 0.485525 -2.829362 0.1319390E+00 0.5516608E+00 0.9733630E+00 0.4271328E+01 0.1485464E-01 0.1901236E+00 -0.2423321E+00 -0.5220845E-01
76 -1.985962 0.845299 3.021774 0.1295638E+00 0.5108688E+00 0.8604422E+00 0.4474832E+01 0.4240901E-01 0.1803970E+00 -0.2330768E+00 -0.5267978E-01
79 -0.212742 -1.314987 -3.368279 0.5484784E-02 0.2149440E-01 0.8499657E-03 0.5468736E+00 0.6718622E-01 0.4072181E-02 -0.2770760E-02 0.1301420E-02
80 0.247624 -1.170735 -1.866934 0.5598117E-02 0.2275193E-01 0.7419820E-03 0.5345622E+00 0.9468178E+00 0.4298752E-02 -0.2909521E-02 0.1389231E-02
81 0.085615 -1.958665 -1.017084 0.7923448E-02 0.3112902E-01 0.1575816E-02 0.6971155E+00 0.5888226E+00 0.6092358E-02 -0.4402462E-02 0.1689896E-02
88 0.284495 -0.397783 0.333345 0.1979801E+00 0.6718952E+00 0.2118656E+01 0.6897326E+01 0.1542218E-02 0.3050776E+00 -0.4421813E+00 -0.1371038E+00
91 0.848648 1.929260 -2.953395 0.1341571E+00 0.5329023E+00 0.9468815E+00 0.4546266E+01 0.3302175E-01 0.1897635E+00 -0.2463015E+00 -0.5653795E-01
93 0.451041 1.628281 -1.687586 0.4633026E-01 0.1834727E+00 0.8347593E-01 0.2244655E+01 0.1115995E-01 0.4773849E-01 -0.4960880E-01 -0.1870313E-02
97 0.838390 2.926361 -1.964880 0.1391166E+00 0.5551699E+00 0.1032367E+01 0.4636094E+01 0.3392671E-01 0.1997708E+00 -0.2607491E+00 -0.6097833E-01
100 0.568036 2.793641 1.813161 0.1368946E+00 0.5720514E+00 0.1045507E+01 0.4380148E+01 0.1234959E-01 0.1997448E+00 -0.2564768E+00 -0.5673196E-01
103 -0.005969 2.955994 0.039562 0.5333883E-02 0.2159595E-01 0.6298572E-03 0.5195733E+00 0.5951383E+01 0.4066852E-02 -0.2734718E-02 0.1332134E-02
105 1.737880 -2.841687 -0.645644 0.2049969E+00 0.7996095E+00 0.2322582E+01 0.6142062E+01 0.4432708E-02 0.3379037E+00 -0.4759051E+00 -0.1380013E+00
106 1.903956 -3.000960 0.805849 0.1343785E+00 0.5291599E+00 0.9503999E+00 0.4591021E+01 0.2316864E-01 0.1894177E+00 -0.2465454E+00 -0.5712770E-01
110 1.596045 -1.735221 0.424466 0.3944872E-01 0.1532270E+00 0.5567140E-01 0.2055887E+01 0.7271609E-02 0.3866357E-01 -0.3902038E-01 -0.3568097E-03
112 1.671389 1.680420 -0.496764 0.2941601E-01 0.1182928E+00 0.2929308E-01 0.1632905E+01 0.1781009E-01 0.2776385E-01 -0.2595448E-01 0.1809364E-02
113 1.819126 2.802125 0.590628 0.1381616E+00 0.5826993E+00 0.1055063E+01 0.4366641E+01 0.1930139E-01 0.2031348E+00 -0.2605948E+00 -0.5746000E-01
114 1.989485 2.960759 -0.822291 0.1335880E+00 0.5282699E+00 0.9235741E+00 0.4553753E+01 0.4311402E-01 0.1882788E+00 -0.2444900E+00 -0.5621128E-01
115 2.979137 1.989442 -0.795392 0.1348983E+00 0.5350462E+00 0.9475953E+00 0.4569824E+01 0.3585236E-01 0.1910521E+00 -0.2483427E+00 -0.5729060E-01
116 3.194145 3.216146 0.085636 0.2360091E+00 0.8290418E+00 0.2901601E+01 0.7491772E+01 0.3141912E-03 0.3969650E+00 -0.5866695E+00 -0.1897045E+00
117 -3.211234 3.153729 -0.073335 0.2419302E+00 0.8841694E+00 0.3148450E+01 0.7320843E+01 0.8369130E-02 0.4170643E+00 -0.6130863E+00 -0.1960220E+00
119 -2.817372 -1.786031 0.600076 0.1372531E+00 0.5743899E+00 0.1049434E+01 0.4381373E+01 0.1229927E-01 0.2005906E+00 -0.2575838E+00 -0.5699318E-01
124 -1.702417 1.666790 0.482300 0.4353497E-01 0.1714076E+00 0.7128566E-01 0.2165942E+01 0.2054259E-01 0.4403706E-01 -0.4522221E-01 -0.1185153E-02
127 0.291039 0.322620 -0.397387 0.1998234E+00 0.6916241E+00 0.2195663E+01 0.6804877E+01 0.4834584E-02 0.3113714E+00 -0.4498367E+00 -0.1384654E+00
131 0.562827 1.800425 2.763194 0.1450519E+00 0.6121093E+00 0.1190737E+01 0.4508060E+01 0.1154630E-01 0.2169943E+00 -0.2809612E+00 -0.6396695E-01
133 2.792304 0.569070 1.810943 0.1400976E+00 0.5871469E+00 0.1101866E+01 0.4435243E+01 0.1490208E-01 0.2063636E+00 -0.2659405E+00 -0.5957688E-01
134 1.958234 -0.847048 2.976139 0.1428793E+00 0.5680486E+00 0.1091903E+01 0.4737069E+01 0.2672580E-01 0.2067950E+00 -0.2715778E+00 -0.6478285E-01
136 2.791697 1.834320 0.599348 0.1359010E+00 0.5721948E+00 0.1017765E+01 0.4326203E+01 0.1566791E-01 0.1985088E+00 -0.2539688E+00 -0.5546005E-01
138 -2.982676 0.856307 2.043958 0.1356564E+00 0.5390654E+00 0.9568541E+00 0.4578315E+01 0.5646701E-01 0.1926780E+00 -0.2505897E+00 -0.5791168E-01
139 -1.981213 2.940476 0.839761 0.1185872E+00 0.4756609E+00 0.7271913E+00 0.4146788E+01 0.1186403E-01 0.1614629E+00 -0.2040105E+00 -0.4254763E-01
140 -0.588792 1.762727 -2.760153 0.1535240E+00 0.6600474E+00 0.1369853E+01 0.4595488E+01 0.2053555E-01 0.2363929E+00 -0.3077739E+00 -0.7138104E-01
141 -0.845742 1.979792 3.006023 0.1448827E+00 0.5750904E+00 0.1123018E+01 0.4788926E+01 0.3752396E-01 0.2106011E+00 -0.2774297E+00 -0.6682853E-01
142 -0.500647 1.692910 1.693282 0.4191144E-01 0.1665851E+00 0.6579853E-01 0.2091853E+01 0.2944884E-01 0.4228384E-01 -0.4292139E-01 -0.6375568E-03
143 -0.570981 2.757930 -1.777953 0.1472034E+00 0.6126629E+00 0.1211805E+01 0.4615882E+01 0.1111028E-01 0.2199430E+00 -0.2867202E+00 -0.6677723E-01
144 -0.844036 2.970489 1.990157 0.1570292E+00 0.6199021E+00 0.1328000E+01 0.5080706E+01 0.4223383E-01 0.2345479E+00 -0.3141202E+00 -0.7957233E-01
145 -0.065409 3.133179 -3.174849 0.2455652E+00 0.9000841E+00 0.3260878E+01 0.7372388E+01 0.2020171E-02 0.4265044E+00 -0.6279878E+00 -0.2014834E+00
146 0.059872 3.188671 3.205444 0.2449534E+00 0.8915874E+00 0.3227692E+01 0.7411764E+01 0.3754855E-02 0.4239410E+00 -0.6249852E+00 -0.2010442E+00
148 2.745488 -1.834414 -0.613061 0.1376949E+00 0.5700769E+00 0.1049795E+01 0.4438225E+01 0.1235559E-01 0.2004349E+00 -0.2583505E+00 -0.5791565E-01
149 3.099355 -3.254279 -0.124534 0.2414560E+00 0.8781795E+00 0.3126027E+01 0.7346713E+01 0.1105295E-01 0.4151854E+00 -0.6108260E+00 -0.1956406E+00
150 3.294595 -0.017059 -3.177786 0.2454755E+00 0.8838783E+00 0.3213474E+01 0.7502988E+01 0.2595281E-02 0.4236350E+00 -0.6263005E+00 -0.2026655E+00
151 3.199443 0.021600 3.183294 0.2456564E+00 0.8839701E+00 0.3219201E+01 0.7511427E+01 0.4673182E-02 0.4239899E+00 -0.6269873E+00 -0.2029974E+00
152 3.008310 0.835789 -1.952694 0.1384698E+00 0.5646353E+00 0.1041372E+01 0.4523107E+01 0.2798422E-01 0.2005186E+00 -0.2598784E+00 -0.5935981E-01
153 -2.985020 -0.937867 -2.035469 0.1310909E+00 0.5095939E+00 0.8950257E+00 0.4574493E+01 0.2351535E-01 0.1820629E+00 -0.2367273E+00 -0.5466442E-01
154 -2.798866 -0.553993 1.860383 0.1354244E+00 0.5664920E+00 0.1002429E+01 0.4344245E+01 0.1404951E-01 0.1969562E+00 -0.2522893E+00 -0.5533316E-01
155 -2.011814 -3.080523 -0.712870 0.1542654E+00 0.5806238E+00 0.1245219E+01 0.5266225E+01 0.1172814E+00 0.2241746E+00 -0.3031933E+00 -0.7901867E-01
156 0.438351 -1.702546 1.679761 0.4131777E-01 0.1624861E+00 0.6277768E-01 0.2094234E+01 0.1424043E-01 0.4125951E-01 -0.4189749E-01 -0.6379871E-03
158 0.808539 -1.961925 2.991399 0.1416332E+00 0.5680434E+00 0.1076418E+01 0.4668461E+01 0.3365624E-01 0.2051692E+00 -0.2683276E+00 -0.6315839E-01
159 1.134353 -2.292652 -2.034415 0.4622140E-01 0.1256267E+00 0.8863841E-01 0.3265399E+01 0.1528051E-01 0.3803035E-01 -0.4465401E-01 -0.6623664E-02
160 1.691642 0.458365 -1.708132 0.3619255E-01 0.1404517E+00 0.4487730E-01 0.1942905E+01 0.2824115E-01 0.3477880E-01 -0.3444467E-01 0.3341313E-03
161 1.805577 0.550758 2.750972 0.1336972E+00 0.5628460E+00 0.9956896E+00 0.4279839E+01 0.1174082E-01 0.1941781E+00 -0.2476447E+00 -0.5346658E-01
162 2.020379 0.817997 -2.970254 0.1457903E+00 0.5782977E+00 0.1139335E+01 0.4812189E+01 0.3299111E-01 0.2123362E+00 -0.2800980E+00 -0.6776177E-01
163 -1.870562 -2.754016 0.620658 0.1281977E+00 0.5364986E+00 0.9085222E+00 0.4186439E+01 0.2113960E-01 0.1830006E+00 -0.2318764E+00 -0.4887589E-01
164 -2.101955 -0.908606 -3.219395 0.2354338E+00 0.9044485E+00 0.3083026E+01 0.6839284E+01 0.1887298E-01 0.4084822E+00 -0.5908523E+00 -0.1823701E+00
165 -1.734822 -0.560192 -1.737803 0.4567923E-01 0.1822037E+00 0.8327776E-01 0.2207600E+01 0.1174615E-01 0.4712700E-01 -0.4870306E-01 -0.1576065E-02
166 -1.831522 -0.557604 2.835342 0.1352435E+00 0.5689934E+00 0.1003914E+01 0.4315523E+01 0.1978142E-01 0.1971449E+00 -0.2520414E+00 -0.5489654E-01
167 -0.472566 -0.382272 -0.377268 0.2070337E+00 0.7665858E+00 0.2499907E+01 0.6513096E+01 0.3391770E-01 0.3357996E+00 -0.4799527E+00 -0.1441531E+00
168 1.657240 -0.527841 1.663282 0.3553778E-01 0.1374307E+00 0.4254651E-01 0.1926105E+01 0.4130400E-01 0.3393454E-01 -0.3351139E-01 0.4231443E-03
169 2.826570 -0.580933 -1.800643 0.1446451E+00 0.5991393E+00 0.1165827E+01 0.4584141E+01 0.1448919E-01 0.2142957E+00 -0.2788065E+00 -0.6451086E-01
170 2.951457 -0.862050 1.961722 0.1709075E+00 0.6756143E+00 0.1595799E+01 0.5368456E+01 0.5027936E-01 0.2637276E+00 -0.3585516E+00 -0.9482403E-01
171 -0.595549 -1.794047 2.821890 0.1389996E+00 0.5771718E+00 0.1071575E+01 0.4453114E+01 0.1196406E-01 0.2032875E+00 -0.2622820E+00 -0.5899451E-01
172 0.009583 -3.261039 -1.253149 0.3821341E-01 0.1126239E+00 0.6310311E-01 0.2652624E+01 0.2494079E-02 0.3121851E-01 -0.3428105E-01 -0.3062542E-02
173 1.145551 -1.771189 -2.609544 0.3072043E+00 -0.1538798E+01 0.5230300E+01 -0.6263402E+01 0.3274263E-02 0.1451216E+00 -0.6749428E+00 -0.5298212E+00
174 -0.077928 -3.187778 3.220615 0.2460587E+00 0.8936684E+00 0.3252462E+01 0.7450199E+01 0.1773229E-02 0.4263617E+00 -0.6293063E+00 -0.2029446E+00
175 1.934937 -0.620847 -2.830422 0.1565793E+00 0.5989264E+00 0.1301246E+01 0.5233558E+01 0.1125771E+00 0.2304259E+00 -0.3111202E+00 -0.8069430E-01
176 -0.627148 -2.762147 1.858856 0.1549512E+00 0.6564164E+00 0.1381029E+01 0.4692727E+01 0.2152078E-01 0.2377520E+00 -0.3113999E+00 -0.7364792E-01
177 0.808384 -2.971899 1.993208 0.1467733E+00 0.5842263E+00 0.1153681E+01 0.4817008E+01 0.4390417E-01 0.2146303E+00 -0.2832041E+00 -0.6857376E-01
178 2.886412 -2.007730 0.784869 0.1028218E+00 0.4124794E+00 0.5296679E+00 0.3770104E+01 0.6256924E-02 0.1335420E+00 -0.1639641E+00 -0.3042213E-01
179 -3.233151 0.037767 -3.194362 0.2370126E+00 0.8705522E+00 0.3029760E+01 0.7185176E+01 0.2155585E-01 0.4057200E+00 -0.5938020E+00 -0.1880820E+00
180 -3.207217 -0.048731 3.243971 0.2355273E+00 0.8369499E+00 0.2914150E+01 0.7395753E+01 0.2265865E-03 0.3974031E+00 -0.5855687E+00 -0.1881656E+00
181 -0.783122 -3.418041 -1.284905 0.3116221E+00 -0.1609728E+01 0.5461950E+01 -0.6131609E+01 0.2019116E-02 0.1429713E+00 -0.6883744E+00 -0.5454032E+00
182 -1.802925 2.761638 -0.569147 0.1362058E+00 0.5661383E+00 0.1029017E+01 0.4388845E+01 0.9509905E-02 0.1978853E+00 -0.2542359E+00 -0.5635069E-01
183 -0.415698 0.351514 0.348704 0.1970523E+00 0.6676601E+00 0.2084172E+01 0.6886950E+01 0.6974160E-02 0.3028659E+00 -0.4388168E+00 -0.1359509E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 0.930367 -1.140868 -1.254262 0.4213184E-02 0.1737088E-01 0.1364365E-03 0.4359888E+00 -0.5468303E+00 0.3210710E-02 -0.2078699E-02 0.1132011E-02
60 -2.396086 0.024901 0.080192 0.4795996E-02 0.2005828E-01 0.2017926E-03 0.4685804E+00 -0.3724169E+00 0.3734669E-02 -0.2454767E-02 0.1279902E-02
63 -1.845409 1.825046 1.877042 0.1216528E-01 0.5539548E-01 0.1198963E-02 0.8004655E+00 -0.6429044E+00 0.1108017E-01 -0.8311471E-02 0.2768700E-02
69 -1.148170 1.100131 -1.128504 0.5247121E-02 0.2165793E-01 0.1681086E-03 0.5041171E+00 -0.2513750E+00 0.4064577E-02 -0.2714672E-02 0.1349905E-02
74 -0.022627 -0.015679 2.333304 0.4392365E-02 0.1819730E-01 0.1518730E-03 0.4461048E+00 -0.2998919E+00 0.3371129E-02 -0.2192933E-02 0.1178195E-02
83 -1.152209 -1.080932 1.170135 0.4986907E-02 0.2051848E-01 0.1527069E-03 0.4888627E+00 -0.1441565E+00 0.3837693E-02 -0.2545766E-02 0.1291926E-02
90 -0.174834 -0.422638 -2.574072 0.3107007E-02 0.1236309E-01 0.9291314E-04 0.3687423E+00 -0.7928971E+00 0.2250466E-02 -0.1410157E-02 0.8403080E-03
92 1.833694 1.786783 -1.788648 0.1190774E-01 0.5442276E-01 0.1113333E-02 0.7862269E+00 -0.5768485E+00 0.1085332E-01 -0.8100950E-02 0.2752370E-02
98 0.042381 2.318082 0.001135 0.4429310E-02 0.1837600E-01 0.1519866E-03 0.4479770E+00 -0.3246182E+00 0.3405668E-02 -0.2217335E-02 0.1188332E-02
118 1.109966 1.096612 1.046847 0.4492900E-02 0.1837368E-01 0.1232873E-03 0.4588052E+00 -0.1141536E+00 0.3413527E-02 -0.2233635E-02 0.1179892E-02
121 -0.110896 -2.402482 -0.069409 0.3944328E-02 0.1623120E-01 0.1186881E-03 0.4180398E+00 -0.1942242E+00 0.2987920E-02 -0.1918040E-02 0.1069880E-02
129 2.310550 0.010294 0.018294 0.4018578E-02 0.1658497E-01 0.1215913E-03 0.4220389E+00 -0.2984010E+00 0.3055807E-02 -0.1965372E-02 0.1090435E-02
132 1.784469 -1.835981 1.819953 0.1210926E-01 0.5526937E-01 0.1193538E-02 0.7961438E+00 -0.6055163E+00 0.1104499E-01 -0.8272645E-02 0.2772349E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 156 1 13 2.450803 2.451889 27
2 171 1 24 1.943935 1.944374 25
3 176 1 26 1.899083 1.899516 23
4 158 1 33 1.944173 1.944825 27
5 177 1 39 1.930831 1.931477 24
6 174 1 41 1.734210 1.734212 20
7 88 2 13 1.568015 1.568052 24
8 167 2 14 1.546377 1.546477 22
9 127 2 15 1.563522 1.563559 21
10 183 2 16 1.569939 1.569956 21
11 93 3 15 2.402250 2.403569 27
12 140 3 23 1.900574 1.900987 25
13 143 3 25 1.920916 1.921363 23
14 91 3 34 1.966941 1.967573 25
15 97 3 40 1.952619 1.953245 26
16 145 3 43 1.734891 1.734893 20
17 142 4 16 2.441671 2.442869 27
18 131 4 22 1.925885 1.926277 23
19 100 4 27 1.948968 1.949412 26
20 141 4 35 1.936485 1.937056 25
21 144 4 38 1.906267 1.906797 23
22 146 4 44 1.735886 1.735891 22
23 110 5 13 2.471691 2.472691 29
24 148 5 18 1.947002 1.947332 23
25 105 5 28 1.802597 1.802720 25
26 178 5 29 2.074399 2.074948 25
27 106 5 39 1.965842 1.966461 25
28 149 5 45 1.741502 1.741520 21
29 112 6 15 2.578023 2.579009 29
30 136 6 20 1.927068 1.927620 23
31 113 6 27 1.920626 1.921212 23
32 115 6 31 1.940729 1.941492 23
33 114 6 40 1.945000 1.945779 23
34 116 6 46 1.723515 1.723525 21
35 124 7 16 2.429944 2.430939 27
36 62 7 19 1.821726 1.822084 24
37 182 7 25 1.950920 1.951250 23
38 66 7 32 1.961735 1.962303 25
39 139 7 38 2.017109 2.017745 26
40 117 7 47 1.740658 1.740670 23
41 57 8 14 2.390247 2.391830 27
42 119 8 17 1.947610 1.948135 25
43 163 8 26 1.974815 1.975226 23
44 56 8 30 1.906869 1.907543 25
45 155 8 37 1.919401 1.920735 25
46 55 8 48 1.733645 1.733651 21
47 165 9 14 2.398370 2.399993 27
48 71 9 19 2.180026 2.180396 25
49 72 9 23 1.960434 1.960846 25
50 153 9 30 1.975714 1.976341 25
51 164 9 36 1.750163 1.750178 23
52 179 9 49 1.748517 1.748539 22
53 64 10 16 2.502383 2.503341 29
54 154 10 17 1.929662 1.930251 25
55 166 10 24 1.929389 1.930003 24
56 138 10 32 1.938699 1.939510 23
57 76 10 35 1.957529 1.958322 25
58 180 10 50 1.724017 1.724030 21
59 168 11 13 2.516697 2.517732 29
60 133 11 20 1.939076 1.939509 23
61 161 11 22 1.958364 1.958746 23
62 170 11 29 1.872194 1.872691 25
63 134 11 33 1.941072 1.941618 23
64 151 11 51 1.735006 1.735011 22
65 160 12 15 2.506231 2.507206 29
66 169 12 18 1.927898 1.928418 26
67 175 12 21 1.912191 1.913414 23
68 152 12 31 1.952416 1.952985 23
69 162 12 34 1.933920 1.934488 23
70 150 12 42 1.735290 1.735292 20
71 80 14 21 3.286858 3.349757 37
72 81 14 28 3.086640 3.088982 35
73 79 21 36 3.167082 3.170586 35
74 173 21 52 1.006429 1.006525 18
75 103 25 27 3.267172 3.273406 35
76 159 28 52 1.690938 1.696368 26
77 172 28 53 1.751854 1.752917 24
78 181 37 53 1.003521 1.003649 20

Timing

Factor
Cpu 55317.70
System 439.24
Elapsed 56725.11


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