GENERAL INFO

Title: /AsTaW As01Ta04W07O39-2H-iso-2419680
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114741
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO39Ta4W7
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: -9
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 1.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.06
Elapsed 2.19

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.03
Elapsed 1.15

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.46

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -368.1210 eV
Kinetic Energy 418.5052 eV
Coulomb (Steric+OrbInt) Energy 1.3567 eV
XC Energy -426.7052 eV
Solvation -96.1373 eV
Total Bonding Energy -471.1016 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061451
Orthogonalized Fragments: 0.00041771857585
SCF: 0.00031113521094

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
2.52851823 -13.89799521 4.74814402 14.90276977

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.46988305 23.18572198 2.58759194 13.89725152 17.97623154 -0.42736847

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.050990 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.556 41.782 232.640 323.977
Internal Energy (kcal.mol-1): 0.889 0.889 130.902 132.680
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 220.307 226.269
G (kJ.mol-1 // kcal.mol-1) -45300.9 // -10827.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.092300 -2.548345 2.554128
W 2.492698 -2.605410 0.015993
W 2.560800 2.580987 -0.122015
W -2.629328 -2.495945 -0.097934
W -2.592093 -0.136387 -2.673228
W -2.570395 0.159867 2.627530
W 2.546930 -0.110238 2.541344
As -0.087376 -0.039692 -0.044872
Ta 0.087459 2.540837 -2.606031
Ta -0.134119 2.593401 2.572798
Ta -2.577241 2.549241 0.064026
Ta 2.648533 0.111683 -2.628894
O 0.936986 -1.014087 0.944344
O -1.074521 -1.018885 -1.015936
O 0.936852 0.938234 -1.005528
O -0.996012 0.969128 1.010885
O -3.016748 -1.146325 1.196781
O 3.090956 -1.221389 -1.101473
O -3.018629 1.067924 -1.098451
O 3.035441 1.140998 1.184013
O 1.448168 -1.345100 -3.229994
O 1.167193 1.098351 3.034274
O -1.257263 1.157103 -3.124749
O -1.157057 -1.143473 3.037843
O -1.179090 3.099536 -1.197245
O -1.182037 -2.984216 1.197511
O 1.213257 3.027721 1.160547
O 1.191213 -3.149271 -1.113023
O 3.359341 -1.543580 1.572894
O -3.499242 -1.586394 -1.500076
O 3.485554 1.522548 -1.414669
O -3.487485 1.465256 1.642265
O 1.472463 -1.519823 3.454321
O 1.575479 1.498029 -3.494047
O -1.558020 1.476976 3.544426
O -1.925146 -1.438344 -3.688742
O -1.587178 -3.665495 -1.281105
O -1.565848 3.468856 1.582058
O 1.483500 -3.438340 1.574006
O 1.590453 3.442402 -1.500233
O -0.251809 -3.755951 3.782136
O 4.018699 -0.091626 -3.776152
O -0.176773 3.807824 -3.855127
O 0.244667 3.805071 3.849588
O 3.754366 -3.829174 -0.155882
O 3.792196 3.775409 0.253389
O -3.902889 3.742543 -0.233344
O -3.876736 -3.665502 0.296330
O -3.996226 0.358292 -3.633078
O -3.763277 -0.275812 3.841441
O 3.762594 0.183272 3.776690
H 1.121225 -1.950421 -2.514998
H -0.619887 -3.417362 -1.244240

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,-1 79
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.092300 -2.548345 2.554128 0.4361414E+07
2 2.492698 -2.605410 0.015993 0.4361415E+07
3 2.560800 2.580987 -0.122015 0.4361415E+07
4 -2.629328 -2.495945 -0.097934 0.4361415E+07
5 -2.592093 -0.136387 -2.673228 0.4361414E+07
6 -2.570395 0.159867 2.627530 0.4361415E+07
7 2.546930 -0.110238 2.541344 0.4361415E+07
8 -0.087376 -0.039692 -0.044872 0.4276089E+05
9 0.087459 2.540837 -2.606031 0.3882646E+07
10 -0.134119 2.593401 2.572798 0.3882646E+07
11 -2.577241 2.549241 0.064026 0.3882647E+07
12 2.648533 0.111683 -2.628894 0.3882647E+07
13 0.936986 -1.014087 0.944344 0.3190190E+03
14 -1.074521 -1.018885 -1.015936 0.3191059E+03
15 0.936852 0.938234 -1.005528 0.3190169E+03
16 -0.996012 0.969128 1.010885 0.3189856E+03
17 -3.016748 -1.146325 1.196781 0.3188633E+03
18 3.090956 -1.221389 -1.101473 0.3188590E+03
19 -3.018629 1.067924 -1.098451 0.3188584E+03
20 3.035441 1.140998 1.184013 0.3188563E+03
21 1.448168 -1.345100 -3.229994 0.3186305E+03
22 1.167193 1.098351 3.034274 0.3188688E+03
23 -1.257263 1.157103 -3.124749 0.3188046E+03
24 -1.157057 -1.143473 3.037843 0.3188621E+03
25 -1.179090 3.099536 -1.197245 0.3188113E+03
26 -1.182037 -2.984216 1.197511 0.3188674E+03
27 1.213257 3.027721 1.160547 0.3188414E+03
28 1.191213 -3.149271 -1.113023 0.3191275E+03
29 3.359341 -1.543580 1.572894 0.3189479E+03
30 -3.499242 -1.586394 -1.500076 0.3189364E+03
31 3.485554 1.522548 -1.414669 0.3189040E+03
32 -3.487485 1.465256 1.642265 0.3189458E+03
33 1.472463 -1.519823 3.454321 0.3189179E+03
34 1.575479 1.498029 -3.494047 0.3188520E+03
35 -1.558020 1.476976 3.544426 0.3189090E+03
36 -1.925146 -1.438344 -3.688742 0.3191982E+03
37 -1.587178 -3.665495 -1.281105 0.3186972E+03
38 -1.565848 3.468856 1.582058 0.3188661E+03
39 1.483500 -3.438340 1.574006 0.3189256E+03
40 1.590453 3.442402 -1.500233 0.3189072E+03
41 -0.251809 -3.755951 3.782136 0.3192290E+03
42 4.018699 -0.091626 -3.776152 0.3190875E+03
43 -0.176773 3.807824 -3.855127 0.3190940E+03
44 0.244667 3.805071 3.849588 0.3190907E+03
45 3.754366 -3.829174 -0.155882 0.3191868E+03
46 3.792196 3.775409 0.253389 0.3192219E+03
47 -3.902889 3.742543 -0.233344 0.3190653E+03
48 -3.876736 -3.665502 0.296330 0.3192398E+03
49 -3.996226 0.358292 -3.633078 0.3191672E+03
50 -3.763277 -0.275812 3.841441 0.3192242E+03
51 3.762594 0.183272 3.776690 0.3192169E+03
52 1.121225 -1.950421 -2.514998 0.4476257E+00
53 -0.619887 -3.417362 -1.244240 0.4389414E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.228184 1.432137 1.066907 0.2467953E-01 0.9302381E-01 0.9898343E-02 0.1549698E+01 -0.2171833E+01 0.2151059E-01 -0.1976522E-01 0.1745365E-02
57 -1.681745 0.524881 -0.495104 0.1021245E-01 0.3786515E-01 0.1280874E-02 0.8748293E+00 -0.1597518E+01 0.7691090E-02 -0.5915892E-02 0.1775198E-02
58 -0.317183 -1.246452 -2.733419 0.2980844E-02 0.1129694E-01 0.9596788E-04 0.3766035E+00 -0.1361898E+01 0.2060094E-02 -0.1295951E-02 0.7641425E-03
59 -0.550817 -0.550102 1.673273 0.8626044E-02 0.3394975E-01 0.8990356E-03 0.7364264E+00 -0.1419376E+01 0.6700021E-02 -0.4912603E-02 0.1787417E-02
62 -0.613277 -1.658124 0.529066 0.9182839E-02 0.3520242E-01 0.1025634E-02 0.7882590E+00 -0.1489046E+01 0.7023262E-02 -0.5245920E-02 0.1777342E-02
64 -1.775180 -1.732844 1.795853 0.1258953E-01 0.6311311E-01 0.2647233E-02 0.7438913E+00 -0.1248636E+01 0.1247507E-01 -0.9171867E-02 0.3303205E-02
67 -1.699143 -0.531378 0.575861 0.9232001E-02 0.3540765E-01 0.1067672E-02 0.7906953E+00 -0.1526809E+01 0.7067802E-02 -0.5283692E-02 0.1784110E-02
68 0.096969 -3.010219 0.139721 0.5327485E-02 0.2136225E-01 0.5250111E-03 0.5242075E+00 -0.3044942E+01 0.4026969E-02 -0.2713375E-02 0.1313594E-02
72 -2.950866 -0.300317 -0.217475 0.6241544E-02 0.2568740E-01 0.6348859E-03 0.5676053E+00 -0.1749271E+01 0.4888746E-02 -0.3355642E-02 0.1533104E-02
75 -2.963094 0.232652 0.327237 0.6177410E-02 0.2524285E-01 0.6036771E-03 0.5677435E+00 -0.1706388E+01 0.4804286E-02 -0.3297859E-02 0.1506426E-02
79 0.503178 0.483799 1.680251 0.8118673E-02 0.3175678E-01 0.7756690E-03 0.7116261E+00 -0.1406343E+01 0.6234419E-02 -0.4529644E-02 0.1704775E-02
82 -1.786582 1.759621 -1.790650 0.1103554E-01 0.4993450E-01 0.1663676E-02 0.7548630E+00 -0.1253823E+01 0.9892988E-02 -0.7302351E-02 0.2590637E-02
83 1.664531 0.516398 0.514623 0.7483630E-02 0.2912762E-01 0.6518031E-03 0.6773742E+00 -0.1404263E+01 0.5676699E-02 -0.4071493E-02 0.1605206E-02
87 -0.604349 1.676435 -0.557812 0.7960986E-02 0.2896313E-01 0.6713222E-03 0.7551719E+00 -0.1447268E+01 0.5738527E-02 -0.4236272E-02 0.1502255E-02
88 -0.226375 0.215509 2.982910 0.5763706E-02 0.2347014E-01 0.5588730E-03 0.5440019E+00 -0.1948603E+01 0.4443682E-02 -0.3019829E-02 0.1423854E-02
91 -0.629147 0.543517 -1.727950 0.7735603E-02 0.2883081E-01 0.6761773E-03 0.7231802E+00 -0.1467073E+01 0.5673880E-02 -0.4140057E-02 0.1533823E-02
96 -1.415436 2.190498 1.106094 0.2562027E-01 0.9450577E-01 0.1219903E-01 0.1623532E+01 -0.3791798E+01 0.2214401E-01 -0.2066158E-01 0.1482432E-02
101 0.141251 -0.165721 2.975303 0.5910540E-02 0.2415783E-01 0.6950383E-03 0.5511467E+00 -0.3835543E+01 0.4581076E-02 -0.3122695E-02 0.1458381E-02
103 -1.092930 1.388485 2.244386 0.2486515E-01 0.9367523E-01 0.1081024E-01 0.1558261E+01 -0.2581573E+01 0.2169464E-01 -0.1997047E-01 0.1724168E-02
104 1.681901 -0.549129 -0.573948 0.7672341E-02 0.2956954E-01 0.6825915E-03 0.6955288E+00 -0.1421413E+01 0.5785192E-02 -0.4178000E-02 0.1607192E-02
106 -0.184166 -2.319486 -1.077911 0.7449282E-02 0.2908543E-01 0.9130489E-03 0.6731757E+00 -0.2057998E+01 0.5663388E-02 -0.4055419E-02 0.1607969E-02
110 2.182914 1.008793 -1.420923 0.2330457E-01 0.8725825E-01 0.9401575E-02 0.1501557E+01 -0.2621318E+01 0.2000234E-01 -0.1819013E-01 0.1812219E-02
112 0.393073 -1.798975 -0.662207 0.6927069E-02 0.2642575E-01 0.6638467E-03 0.6563996E+00 -0.1716486E+01 0.5127036E-02 -0.3647634E-02 0.1479402E-02
116 -0.122450 2.983169 0.129427 0.4907771E-02 0.1871166E-01 0.4169098E-03 0.5219649E+00 -0.3998137E+01 0.3525562E-02 -0.2373208E-02 0.1152354E-02
119 1.073865 2.172564 -1.405422 0.2450059E-01 0.9279329E-01 0.1118414E-01 0.1534820E+01 -0.3084453E+01 0.2139976E-01 -0.1960119E-01 0.1798567E-02
120 0.518815 1.673249 0.531387 0.7616512E-02 0.2929174E-01 0.6704243E-03 0.6936306E+00 -0.1423063E+01 0.5728525E-02 -0.4134115E-02 0.1594410E-02
125 0.324841 -1.596292 -1.744611 0.5173930E-02 0.1987805E-01 0.4421105E-03 0.5365460E+00 -0.2395343E+01 0.3757403E-02 -0.2545295E-02 0.1212109E-02
128 0.532746 -0.829957 -1.806476 0.4678146E-02 0.1778060E-01 0.2861691E-03 0.5071344E+00 -0.1605756E+01 0.3339148E-02 -0.2233146E-02 0.1106002E-02
132 1.329081 -2.211498 1.082403 0.2792338E-01 0.1097060E+00 0.1635463E-01 0.1614344E+01 -0.3755603E+01 0.2566364E-01 -0.2390077E-01 0.1762868E-02
133 1.293362 -1.142871 2.169986 0.2637113E-01 0.1023883E+00 0.1429244E-01 0.1572452E+01 -0.3879915E+01 0.2377309E-01 -0.2194909E-01 0.1823997E-02
137 2.038421 1.981290 -2.022006 0.1129582E-01 0.4790687E-01 0.1262635E-02 0.8179837E+00 -0.1088215E+01 0.9617272E-02 -0.7257826E-02 0.2359446E-02
138 1.411867 1.027028 -2.205697 0.2486336E-01 0.9287906E-01 0.1189060E-01 0.1571430E+01 -0.4151828E+01 0.2156122E-01 -0.1990267E-01 0.1658548E-02
140 2.132532 -1.400603 1.086429 0.2743411E-01 0.1086591E+00 0.1636888E-01 0.1582579E+01 -0.4335628E+01 0.2527491E-01 -0.2338505E-01 0.1889857E-02
147 3.028819 0.135455 -0.138615 0.5202347E-02 0.2095617E-01 0.4784786E-03 0.5136099E+00 -0.2335687E+01 0.3941166E-02 -0.2643289E-02 0.1297877E-02
150 1.766095 1.752177 1.780207 0.1188220E-01 0.5778766E-01 0.2227751E-02 0.7378019E+00 -0.1256946E+01 0.1140777E-01 -0.8368625E-02 0.3039145E-02
151 1.883682 -1.872419 -1.780130 0.1254720E-01 0.5668064E-01 0.2427213E-02 0.8236765E+00 -0.1388632E+01 0.1139204E-01 -0.8613930E-02 0.2778115E-02
152 1.985916 -2.047914 2.052972 0.1247588E-01 0.5912605E-01 0.2003907E-02 0.7821436E+00 -0.1127816E+01 0.1178122E-01 -0.8780927E-02 0.3000293E-02
168 -2.264565 -1.066030 -1.457936 0.2770648E-01 0.1087844E+00 0.1471649E-01 0.1606998E+01 -0.2602201E+01 0.2541475E-01 -0.2363339E-01 0.1781354E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.749614 0.551448 1.782152 0.4669874E-01 0.1862783E+00 0.8504782E-01 0.2240231E+01 0.2059621E-01 0.4843416E-01 -0.5029874E-01 -0.1864576E-02
56 -3.349857 0.129555 -3.190336 0.2232122E+00 0.8197517E+00 0.2666961E+01 0.6904420E+01 0.2144329E-01 0.3724549E+00 -0.5399718E+00 -0.1675170E+00
60 -1.800902 -0.560339 -1.803302 0.4430879E-01 0.1734762E+00 0.7549219E-01 0.2203890E+01 0.2069466E-01 0.4484280E-01 -0.4631655E-01 -0.1473749E-02
61 -1.812555 -1.717339 -0.539509 0.5464805E-01 0.2152839E+00 0.1229067E+00 0.2518988E+01 0.2167285E-01 0.5847637E-01 -0.6313178E-01 -0.4655408E-02
63 -3.302202 -3.127527 0.113326 0.2324607E+00 0.8735319E+00 0.2961904E+01 0.6932931E+01 0.1935919E-02 0.3979277E+00 -0.5774724E+00 -0.1795447E+00
66 -3.076371 -2.000160 -0.849585 0.1658837E+00 0.6514282E+00 0.1483748E+01 0.5297683E+01 0.8622535E-01 0.2523655E+00 -0.3418740E+00 -0.8950849E-01
69 -3.054315 -0.895327 -2.044150 0.1029766E+00 0.3961037E+00 0.5163195E+00 0.3935823E+01 0.1548978E-01 0.1309754E+00 -0.1629248E+00 -0.3194944E-01
70 -3.288965 3.189497 -0.094702 0.2026828E+00 0.7657633E+00 0.2212092E+01 0.6293322E+01 0.4196284E-02 0.3284270E+00 -0.4654132E+00 -0.1369862E+00
73 -2.960541 -0.049445 0.044337 0.6445496E-02 0.2508381E-01 0.9484917E-03 0.6132632E+00 0.9940415E+00 0.4821593E-02 -0.3372232E-02 0.1449360E-02
74 -2.790449 -0.533807 1.867107 0.1242281E+00 0.5192263E+00 0.8431323E+00 0.4104779E+01 0.7886579E-02 0.1753423E+00 -0.2208780E+00 -0.4553570E-01
76 -3.214123 -0.074556 3.282561 0.2315422E+00 0.8551314E+00 0.2892714E+01 0.7035538E+01 0.2898903E-02 0.3932015E+00 -0.5726201E+00 -0.1794186E+00
77 -0.245612 -1.376667 -3.429845 0.3858428E-02 0.1351808E-01 0.3308211E-03 0.4838553E+00 0.7736066E-01 0.2525547E-02 -0.1671573E-02 0.8539737E-03
78 -2.807134 0.498868 -1.833988 0.1137482E+00 0.4830061E+00 0.6953993E+00 0.3809796E+01 0.5751398E-02 0.1571741E+00 -0.1935967E+00 -0.3642260E-01
80 -3.047084 0.857194 2.089429 0.1706959E+00 0.6642001E+00 0.1562904E+01 0.5449450E+01 0.4875243E-01 0.2615136E+00 -0.3569771E+00 -0.9546355E-01
81 -2.801983 1.757219 -0.554813 0.1420747E+00 0.5995101E+00 0.1154686E+01 0.4446430E+01 0.1783959E-01 0.2109883E+00 -0.2720991E+00 -0.6111080E-01
85 -2.230626 -0.840388 -3.215146 0.2171565E+00 0.8606712E+00 0.2651081E+01 0.6281510E+01 0.1661757E-01 0.3687083E+00 -0.5222488E+00 -0.1535405E+00
89 -1.817312 -0.534227 2.827671 0.1315677E+00 0.5513737E+00 0.9524924E+00 0.4253529E+01 0.1040965E-01 0.1896158E+00 -0.2413882E+00 -0.5177237E-01
90 -1.878282 0.552914 -2.900029 0.1508766E+00 0.6104410E+00 0.1249991E+01 0.4826947E+01 0.1674909E-01 0.2245137E+00 -0.2964173E+00 -0.7190351E-01
92 -2.019793 0.862593 3.102522 0.1610656E+00 0.6237732E+00 0.1374646E+01 0.5267337E+01 0.3819502E-01 0.2408632E+00 -0.3257830E+00 -0.8491987E-01
93 -2.054424 -3.101696 -0.716149 0.1395276E+00 0.5149954E+00 0.9790884E+00 0.5022387E+01 0.1151948E+00 0.1936036E+00 -0.2584584E+00 -0.6485480E-01
94 -1.858987 -2.738321 0.587618 0.1202773E+00 0.4959710E+00 0.7716319E+00 0.4071892E+01 0.1668901E-01 0.1668094E+00 -0.2096259E+00 -0.4281660E-01
95 -1.748753 1.723200 0.525072 0.4258685E-01 0.1809029E+00 0.7903171E-01 0.1978306E+01 0.3040905E-01 0.4506221E-01 -0.4489868E-01 0.1635229E-03
98 0.271213 -1.345648 -1.920910 0.5277260E-02 0.2051325E-01 0.6298154E-03 0.5373528E+00 0.1028721E+01 0.3878160E-02 -0.2628008E-02 0.1250152E-02
99 -0.627507 1.805708 -2.868553 0.1187534E+00 0.5150705E+00 0.8132552E+00 0.3838458E+01 0.7166844E-02 0.1682233E+00 -0.2076789E+00 -0.3945565E-01
100 0.076263 -2.072313 -1.034144 0.7744134E-02 0.2942729E-01 0.1405390E-02 0.7098244E+00 0.7878269E+00 0.5774891E-02 -0.4192959E-02 0.1581932E-02
102 -0.836297 -3.471428 -1.251337 0.3169620E+00 -0.1629821E+01 0.5582870E+01 -0.6229958E+01 0.3675595E-02 0.1514347E+00 -0.7103247E+00 -0.5588900E+00
107 -0.551379 1.742061 1.751925 0.4365991E-01 0.1872159E+00 0.8476655E-01 0.1992546E+01 0.3046086E-01 0.4674584E-01 -0.4668770E-01 0.5814407E-04
108 0.041089 -0.062267 2.974694 0.5922063E-02 0.2358585E-01 0.7760926E-03 0.5663479E+00 0.3213146E+01 0.4487550E-02 -0.3078637E-02 0.1408913E-02
109 1.752872 0.507079 -1.783388 0.3565892E-01 0.1486339E+00 0.5074706E-01 0.1791055E+01 0.4082766E-01 0.3586446E-01 -0.3457045E-01 0.1294010E-02
111 -0.885468 1.996424 3.073075 0.1060694E+00 0.4387967E+00 0.6061741E+00 0.3732504E+01 0.7656870E-02 0.1413749E+00 -0.1730506E+00 -0.3167571E-01
113 -0.571892 -1.796688 2.795677 0.1403203E+00 0.5836607E+00 0.1089034E+01 0.4473563E+01 0.1183644E-01 0.2060702E+00 -0.2662253E+00 -0.6015506E-01
114 -0.585951 2.827209 -1.855318 0.1279914E+00 0.5426406E+00 0.9279914E+00 0.4127962E+01 0.1337082E-01 0.1837734E+00 -0.2318867E+00 -0.4811326E-01
117 -0.895339 3.047691 2.038470 0.1403929E+00 0.5635641E+00 0.1071471E+01 0.4637087E+01 0.2375441E-01 0.2028147E+00 -0.2647383E+00 -0.6192364E-01
118 -0.525166 0.444562 0.464350 0.1770487E+00 0.4615771E+00 0.1160712E+01 0.8334065E+01 0.2187740E-02 0.2372134E+00 -0.3590326E+00 -0.1218191E+00
121 0.494535 1.700022 -1.767521 0.4345197E-01 0.1833313E+00 0.8248517E-01 0.2018641E+01 0.2299600E-01 0.4597522E-01 -0.4611761E-01 -0.1423935E-03
122 -0.092442 -3.199995 3.216687 0.2317576E+00 0.8586483E+00 0.2906389E+01 0.7017589E+01 0.1661011E-02 0.3941764E+00 -0.5736908E+00 -0.1795144E+00
123 -0.000435 -3.331354 -1.194543 0.3166694E-01 0.9814832E-01 0.4129307E-01 0.2225395E+01 0.7088189E-02 0.2545884E-01 -0.2638059E-01 -0.9217569E-03
124 -0.589601 -2.761961 1.828151 0.1509650E+00 0.6294678E+00 0.1278695E+01 0.4685618E+01 0.2140292E-01 0.2278049E+00 -0.2982428E+00 -0.7043791E-01
126 0.502796 -1.746421 1.714234 0.4898359E-01 0.1954282E+00 0.9553996E-01 0.2312297E+01 0.1373493E-01 0.5140004E-01 -0.5394303E-01 -0.2542986E-02
129 0.068347 3.244084 3.258438 0.2067383E+00 0.7820614E+00 0.2310388E+01 0.6369039E+01 0.4945678E-02 0.3378844E+00 -0.4802534E+00 -0.1423690E+00
130 -0.053372 3.221487 -3.276913 0.2078061E+00 0.7839995E+00 0.2333573E+01 0.6408079E+01 0.5873749E-02 0.3399971E+00 -0.4839942E+00 -0.1439972E+00
131 0.403511 -0.509204 0.431465 0.1752718E+00 0.4501989E+00 0.1127339E+01 0.8402246E+01 0.4080962E-02 0.2326449E+00 -0.3527401E+00 -0.1200952E+00
134 0.833735 -3.005891 2.020748 0.1518439E+00 0.5959106E+00 0.1221094E+01 0.4997595E+01 0.5889703E-01 0.2234068E+00 -0.2978359E+00 -0.7442913E-01
135 1.952928 -3.026867 0.841709 0.1141062E+00 0.4436478E+00 0.6505553E+00 0.4169559E+01 0.2036150E-01 0.1510170E+00 -0.1911220E+00 -0.4010501E-01
141 0.554907 1.800017 2.806697 0.1088661E+00 0.4721726E+00 0.6732660E+00 0.3622430E+01 0.1689990E-01 0.1499626E+00 -0.1818821E+00 -0.3191946E-01
142 0.874497 1.980956 -3.063927 0.1158418E+00 0.4751314E+00 0.7203627E+00 0.3992472E+01 0.1015097E-01 0.1582281E+00 -0.1976734E+00 -0.3944525E-01
143 1.708886 -0.553542 1.709533 0.4212179E-01 0.1660679E+00 0.6540905E-01 0.2115950E+01 0.4250933E-01 0.4231930E-01 -0.4312162E-01 -0.8023173E-03
145 2.800535 -1.861856 -0.581485 0.1662449E+00 0.6747977E+00 0.1537936E+01 0.5132790E+01 0.1447437E-01 0.2567827E+00 -0.3448660E+00 -0.8808331E-01
146 1.681885 -1.776133 0.471673 0.4527091E-01 0.1779039E+00 0.7834871E-01 0.2227374E+01 0.1134808E-01 0.4616141E-01 -0.4784686E-01 -0.1685446E-02
148 1.805237 0.533237 2.791144 0.1570123E+00 0.6485457E+00 0.1376369E+01 0.4855441E+01 0.9086465E-02 0.2392983E+00 -0.3164601E+00 -0.7716183E-01
149 2.070671 0.847536 -3.077630 0.1378679E+00 0.5509362E+00 0.1031298E+01 0.4602039E+01 0.1444722E-01 0.1974656E+00 -0.2571972E+00 -0.5973157E-01
153 1.839252 2.804225 0.562698 0.1507327E+00 0.6305694E+00 0.1277207E+01 0.4665443E+01 0.1104005E-01 0.2276735E+00 -0.2977046E+00 -0.7003112E-01
154 2.032753 3.026063 -0.858052 0.1627497E+00 0.6312458E+00 0.1408344E+01 0.5296003E+01 0.3825308E-01 0.2445026E+00 -0.3311938E+00 -0.8669117E-01
155 1.714683 1.726267 -0.553047 0.3910052E-01 0.1522507E+00 0.5392514E-01 0.2038723E+01 0.1928179E-01 0.3830831E-01 -0.3855396E-01 -0.2456471E-03
156 0.879188 3.003310 -2.015754 0.1011476E+00 0.4179347E+00 0.5460435E+00 0.3620463E+01 0.6460691E-02 0.1327023E+00 -0.1609210E+00 -0.2821864E-01
157 2.790573 0.558754 1.814729 0.1516836E+00 0.6293194E+00 0.1287238E+01 0.4723964E+01 0.2064643E-01 0.2287567E+00 -0.3001835E+00 -0.7142682E-01
158 3.078902 0.856398 -1.979976 0.1094075E+00 0.4582087E+00 0.6569001E+00 0.3763815E+01 0.9115324E-02 0.1482270E+00 -0.1819018E+00 -0.3367481E-01
159 3.173039 -3.265943 -0.075867 0.2261506E+00 0.8337784E+00 0.2746864E+01 0.6937858E+01 0.8036237E-02 0.3799896E+00 -0.5515346E+00 -0.1715450E+00
160 2.871037 -0.593223 -1.822127 0.9825739E-01 0.4225351E+00 0.5339828E+00 0.3412132E+01 0.3447097E-01 0.1304952E+00 -0.1553567E+00 -0.2486147E-01
161 2.933766 -2.037169 0.838032 0.1038692E+00 0.4087413E+00 0.5295817E+00 0.3869394E+01 0.9396428E-02 0.1340228E+00 -0.1658602E+00 -0.3183744E-01
162 3.039087 2.004466 -0.810198 0.1559269E+00 0.6143424E+00 0.1300509E+01 0.5066846E+01 0.2689342E-01 0.2320895E+00 -0.3105934E+00 -0.7850391E-01
163 2.796025 1.815364 0.570365 0.1203842E+00 0.4990097E+00 0.7771782E+00 0.4053092E+01 0.8691750E-02 0.1674404E+00 -0.2101285E+00 -0.4268802E-01
164 3.225715 3.225834 0.079941 0.2321653E+00 0.8458939E+00 0.2880215E+01 0.7144295E+01 0.3863438E-02 0.3927871E+00 -0.5741008E+00 -0.1813137E+00
165 2.962921 -0.875719 2.014942 0.1556978E+00 0.6152020E+00 0.1295158E+01 0.5047381E+01 0.5135963E-01 0.2319153E+00 -0.3100301E+00 -0.7811478E-01
166 3.202949 0.047310 3.208209 0.2310061E+00 0.8458229E+00 0.2860100E+01 0.7085538E+01 0.5622764E-02 0.3906834E+00 -0.5699111E+00 -0.1792277E+00
167 3.384498 0.003119 -3.245488 0.2079713E+00 0.7758218E+00 0.2316123E+01 0.6484208E+01 0.4617357E-02 0.3389115E+00 -0.4838676E+00 -0.1449561E+00
169 -3.043951 1.973792 0.893549 0.8980295E-01 0.3732788E+00 0.4232910E+00 0.3324535E+01 0.3565417E-02 0.1139206E+00 -0.1345214E+00 -0.2060087E-01
170 -2.817743 -1.775291 0.595805 0.1511104E+00 0.6339346E+00 0.1290778E+01 0.4660071E+01 0.2058301E-01 0.2287466E+00 -0.2990095E+00 -0.7026295E-01
171 -2.035951 3.023869 0.866640 0.1104757E+00 0.4506450E+00 0.6464768E+00 0.3889467E+01 0.9046844E-02 0.1481395E+00 -0.1836178E+00 -0.3547829E-01
172 -1.831397 2.832819 -0.605045 0.1322982E+00 0.5544283E+00 0.9920763E+00 0.4269307E+01 0.2007831E-01 0.1910308E+00 -0.2434544E+00 -0.5242368E-01
173 -0.569432 -0.510740 -0.510874 0.1873953E+00 0.4942097E+00 0.1316941E+01 0.8556569E+01 0.2465044E-01 0.2585657E+00 -0.3935791E+00 -0.1350133E+00
174 0.580110 2.812137 1.822295 0.1188339E+00 0.5115163E+00 0.8133150E+00 0.3869498E+01 0.1475564E-01 0.1677240E+00 -0.2075689E+00 -0.3984493E-01
175 0.405308 0.432531 -0.507099 0.1807959E+00 0.4739673E+00 0.1222548E+01 0.8404514E+01 0.4595580E-02 0.2449723E+00 -0.3714527E+00 -0.1264804E+00
176 0.826601 -1.990260 3.016120 0.1433602E+00 0.5641640E+00 0.1080308E+01 0.4796477E+01 0.4941259E-01 0.2067773E+00 -0.2725136E+00 -0.6573631E-01
177 1.182911 -2.358168 -2.024813 0.3233276E-01 0.1017276E+00 0.4116889E-01 0.2222861E+01 0.2128741E-01 0.2637653E-01 -0.2732116E-01 -0.9446292E-03
178 1.195101 -1.812807 -2.675933 0.3215899E+00 -0.1618003E+01 0.5692126E+01 -0.6428917E+01 0.2824005E-02 0.1637498E+00 -0.7320003E+00 -0.5682505E+00
179 2.011284 -0.667301 -2.921206 0.1304049E+00 0.5157673E+00 0.9199483E+00 0.4480393E+01 0.1069251E+00 0.1822462E+00 -0.2355506E+00 -0.5330439E-01
180 1.967316 -0.856467 3.008447 0.1262347E+00 0.4913266E+00 0.8113986E+00 0.4455270E+01 0.2685254E-01 0.1730958E+00 -0.2233600E+00 -0.5026415E-01
181 1.787435 -2.893315 -0.586398 0.2030512E+00 0.7888914E+00 0.2263184E+01 0.6127339E+01 0.6588430E-03 0.3328905E+00 -0.4685581E+00 -0.1356676E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
65 -1.105376 1.140326 -1.207627 0.5144455E-02 0.1864821E-01 0.1266349E-03 0.5665108E+00 -0.2839376E+00 0.3548219E-02 -0.2434385E-02 0.1113834E-02
71 1.881915 -1.941383 1.938022 0.1239059E-01 0.5821070E-01 0.1484573E-02 0.7854105E+00 -0.7976298E+00 0.1160675E-01 -0.8660833E-02 0.2945921E-02
84 -2.312056 -0.012469 0.083601 0.5280507E-02 0.2158302E-01 0.2123760E-03 0.5112427E+00 -0.4178531E+00 0.4056926E-02 -0.2718098E-02 0.1338828E-02
86 0.004212 -0.023667 2.288575 0.4739557E-02 0.1938937E-01 0.1608503E-03 0.4752757E+00 -0.2782403E+00 0.3615532E-02 -0.2383722E-02 0.1231810E-02
97 -1.144947 -1.094756 1.161314 0.5367644E-02 0.2108782E-01 0.1607640E-03 0.5377177E+00 -0.7851393E-01 0.3987107E-02 -0.2702260E-02 0.1284848E-02
105 -0.072710 -2.360324 -0.103866 0.4268587E-02 0.1721442E-01 0.1265923E-03 0.4496359E+00 -0.3724957E+00 0.3191579E-02 -0.2079553E-02 0.1112026E-02
115 -0.013842 2.340129 0.005339 0.4145402E-02 0.1632061E-01 0.1192580E-03 0.4516699E+00 -0.2324542E+00 0.3027249E-02 -0.1974345E-02 0.1052904E-02
127 0.971887 -1.168755 -1.315139 0.3837074E-02 0.1451508E-01 0.9468363E-04 0.4464716E+00 -0.3830631E+00 0.2689204E-02 -0.1749638E-02 0.9395663E-03
136 1.970166 1.916156 -1.960420 0.1127975E-01 0.4750806E-01 0.1041423E-02 0.8228961E+00 -0.8835554E+00 0.9546935E-02 -0.7216855E-02 0.2330080E-02
139 1.092218 1.092375 1.080974 0.4543861E-02 0.1757748E-01 0.1125780E-03 0.4886881E+00 -0.1006150E+00 0.3287492E-02 -0.2180615E-02 0.1106877E-02
144 2.303868 0.003939 -0.022150 0.4161133E-02 0.1695226E-01 0.1227292E-03 0.4375942E+00 -0.3437356E+00 0.3134469E-02 -0.2030873E-02 0.1103596E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 126 1 13 2.378833 2.380486 27
2 113 1 24 1.941273 1.941698 28
3 124 1 26 1.911629 1.912180 25
4 176 1 33 1.942436 1.942999 26
5 134 1 39 1.920460 1.921018 24
6 122 1 41 1.756339 1.756348 21
7 131 2 13 1.725489 1.725500 22
8 173 2 14 1.695948 1.696013 23
9 175 2 15 1.711212 1.711228 21
10 118 2 16 1.719872 1.719884 22
11 121 3 15 2.418969 2.420988 27
12 99 3 23 1.998015 1.998316 29
13 114 3 25 1.975088 1.975282 24
14 142 3 34 2.022430 2.022716 24
15 156 3 40 2.072341 2.072622 28
16 130 3 43 1.798699 1.798702 23
17 107 4 16 2.412611 2.414943 32
18 141 4 22 2.035079 2.035299 25
19 174 4 27 1.999627 1.999880 25
20 111 4 35 2.053767 2.054050 28
21 117 4 38 1.948804 1.949091 24
22 129 4 44 1.800505 1.800510 24
23 146 5 13 2.411303 2.412750 29
24 145 5 18 1.876742 1.876986 26
25 181 5 28 1.806744 1.806886 25
26 161 5 29 2.074245 2.074696 26
27 135 5 39 2.034614 2.035106 25
28 159 5 45 1.766054 1.766072 24
29 155 6 15 2.473144 2.474839 29
30 163 6 20 2.001140 2.001544 28
31 153 6 27 1.913220 1.913608 25
32 162 6 31 1.909559 1.910075 26
33 154 6 40 1.892906 1.893326 25
34 164 6 46 1.756106 1.756117 23
35 95 7 16 2.427671 2.429302 31
36 81 7 19 1.934031 1.934272 26
37 172 7 25 1.961748 1.961903 26
38 169 7 32 2.120002 2.120287 26
39 171 7 38 2.042799 2.043061 25
40 70 7 47 1.808243 1.808253 26
41 61 8 14 2.332779 2.335018 30
42 170 8 17 1.909936 1.910450 25
43 94 8 26 2.002807 2.003224 29
44 66 8 30 1.884154 1.884709 27
45 93 8 37 1.963114 1.964180 29
46 63 8 48 1.754802 1.754821 23
47 60 9 14 2.414216 2.416357 30
48 78 9 19 2.027861 2.028104 26
49 90 9 23 1.912789 1.913076 29
50 69 9 30 2.074060 2.074517 26
51 85 9 36 1.780780 1.780904 26
52 56 9 49 1.771330 1.771352 25
53 55 10 16 2.397316 2.399177 30
54 74 10 17 1.988067 1.988495 27
55 89 10 24 1.965852 1.966331 29
56 80 10 32 1.875058 1.875476 29
57 92 10 35 1.897466 1.897885 29
58 76 10 50 1.756805 1.756816 23
59 143 11 13 2.441162 2.442715 27
60 157 11 20 1.909603 1.910053 26
61 148 11 22 1.899300 1.899642 26
62 165 11 29 1.911119 1.911678 25
63 180 11 33 1.993724 1.994233 25
64 166 11 51 1.757859 1.757868 23
65 109 12 15 2.499671 2.501825 31
66 160 12 18 2.075050 2.075270 26
67 179 12 21 1.981014 1.982157 25
68 158 12 31 2.040952 2.041246 24
69 149 12 34 1.954965 1.955246 25
70 167 12 42 1.798581 1.798587 24
71 98 14 21 3.372304 3.616241 39
72 100 14 28 3.111515 3.113708 37
73 73 17 19 3.189200 3.192321 35
74 77 21 36 3.405641 3.407552 37
75 178 21 52 0.992232 0.992300 18
76 108 22 24 3.229230 3.234330 37
77 177 28 52 1.845988 1.853784 27
78 123 28 53 1.835531 1.837202 25
79 102 37 53 0.999290 0.999385 20

Timing

Factor
Cpu 249776.47
System 459.23
Elapsed 251652.81


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