GENERAL INFO

Title: /AsTaW As01Ta06W06O40-2H-iso-10224
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114713
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO40Ta6W6
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: -7
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 0.05
Elapsed 4.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.05
Elapsed 2.26

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.83
System 0.04
Elapsed 2.63

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.71
System 0.03
Elapsed 1.72

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.06
Elapsed 2.40

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -393.9625 eV
Kinetic Energy 434.0331 eV
Coulomb (Steric+OrbInt) Energy -35.7716 eV
XC Energy -432.8362 eV
Solvation -58.5554 eV
Total Bonding Energy -487.0927 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063172
Orthogonalized Fragments: 0.00044660099679
SCF: 0.00031895010441

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
0.85851187 4.38553851 -4.92915931 6.65331513

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.05699186 -69.62917342 29.46222728 46.16889024 -15.31280231 -39.11189838

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.141330 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.762 42.008 243.544 335.313
Internal Energy (kcal.mol-1): 0.889 0.889 135.039 136.817
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 232.393 238.354
G (kJ.mol-1 // kcal.mol-1) -46840.7 // -11195.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.100220 -2.585672 2.608054
W -0.078580 -2.602107 -2.564695
W 0.094880 2.552228 -2.589899
W -0.133464 2.574206 2.586768
W 2.545547 2.561473 -0.102999
W -2.564288 -0.164913 -2.577727
Ta 2.564013 -2.491067 0.150022
Ta -2.551921 2.490839 0.131613
Ta -2.578421 -2.610657 -0.080692
Ta -2.618410 0.067399 2.595358
Ta 2.587091 -0.096377 2.618615
Ta 2.575096 0.110102 -2.604276
O 0.998353 -0.985759 0.953285
O -0.982047 -0.999076 -0.992614
O 0.979897 0.982950 -0.992870
O -1.007393 0.969279 0.961402
O -3.112509 -1.222634 1.204429
O 3.078363 -1.192539 -1.176516
O -3.020535 1.098828 -1.192605
O 3.050436 1.237163 1.148070
O 1.133928 -1.191647 -3.059545
O 1.143581 1.236049 3.031823
O -1.150972 1.130442 -3.029736
O -1.136475 -1.204917 3.064581
O -1.164581 2.982465 -1.180064
O -1.127471 -3.076045 1.213424
O 1.110877 3.014351 1.115995
O 1.150568 -3.038685 -1.177915
O 3.497221 -1.518194 1.547749
O -3.449294 -1.533374 -1.595899
O 3.424533 1.603100 -1.517967
O -3.493455 1.546030 1.527760
O 1.494782 -1.541269 3.470150
O 1.473997 1.575345 -3.484452
O -1.495912 1.579767 3.452511
O -1.500235 -1.528883 -3.454527
O -1.485252 -3.458118 -1.589294
O -1.506876 3.452314 1.515354
O 1.515109 -3.432106 1.563483
O 1.464715 3.435750 -1.541121
O -0.207215 -3.805171 3.822504
O 0.250580 -3.799958 -3.795519
O -0.283276 3.779921 -3.773634
O 0.217325 3.831965 3.748678
O 3.863905 -3.885527 -0.226013
O 3.691432 3.845926 0.203582
O -3.895405 3.836667 -0.255347
O -3.794037 -3.894632 0.181741
O -3.741236 0.190709 -3.818253
O -3.814006 -0.222933 3.890701
O 3.802067 0.255742 3.877525
O 3.817382 -0.182393 -3.853283
As -0.005237 -0.005322 -0.021510
H -3.787488 4.396404 -1.048232
H 4.060094 -4.539238 0.472329

Total CPs

Type CP Number
3,-3 55
3,+1 39
3,-1 82
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.100220 -2.585672 2.608054 0.4361415E+07
2 -0.078580 -2.602107 -2.564695 0.4361415E+07
3 0.094880 2.552228 -2.589899 0.4361414E+07
4 -0.133464 2.574206 2.586768 0.4361415E+07
5 2.545547 2.561473 -0.102999 0.4361414E+07
6 -2.564288 -0.164913 -2.577727 0.4361414E+07
7 2.564013 -2.491067 0.150022 0.3882646E+07
8 -2.551921 2.490839 0.131613 0.3882646E+07
9 -2.578421 -2.610657 -0.080692 0.3882646E+07
10 -2.618410 0.067399 2.595358 0.3882646E+07
11 2.587091 -0.096377 2.618615 0.3882646E+07
12 2.575096 0.110102 -2.604276 0.3882646E+07
13 0.998353 -0.985759 0.953285 0.3189937E+03
14 -0.982047 -0.999076 -0.992614 0.3190320E+03
15 0.979897 0.982950 -0.992870 0.3190258E+03
16 -1.007393 0.969279 0.961402 0.3189904E+03
17 -3.112509 -1.222634 1.204429 0.3188185E+03
18 3.078363 -1.192539 -1.176516 0.3188619E+03
19 -3.020535 1.098828 -1.192605 0.3188623E+03
20 3.050436 1.237163 1.148070 0.3188596E+03
21 1.133928 -1.191647 -3.059545 0.3188450E+03
22 1.143581 1.236049 3.031823 0.3188514E+03
23 -1.150972 1.130442 -3.029736 0.3188561E+03
24 -1.136475 -1.204917 3.064581 0.3188459E+03
25 -1.164581 2.982465 -1.180064 0.3188837E+03
26 -1.127471 -3.076045 1.213424 0.3188384E+03
27 1.110877 3.014351 1.115995 0.3188589E+03
28 1.150568 -3.038685 -1.177915 0.3188700E+03
29 3.497221 -1.518194 1.547749 0.3188935E+03
30 -3.449294 -1.533374 -1.595899 0.3189217E+03
31 3.424533 1.603100 -1.517967 0.3189123E+03
32 -3.493455 1.546030 1.527760 0.3189036E+03
33 1.494782 -1.541269 3.470150 0.3188916E+03
34 1.473997 1.575345 -3.484452 0.3189212E+03
35 -1.495912 1.579767 3.452511 0.3189197E+03
36 -1.500235 -1.528883 -3.454527 0.3189298E+03
37 -1.485252 -3.458118 -1.589294 0.3189195E+03
38 -1.506876 3.452314 1.515354 0.3189145E+03
39 1.515109 -3.432106 1.563483 0.3189159E+03
40 1.464715 3.435750 -1.541121 0.3189296E+03
41 -0.207215 -3.805171 3.822504 0.3192567E+03
42 0.250580 -3.799958 -3.795519 0.3192593E+03
43 -0.283276 3.779921 -3.773634 0.3192694E+03
44 0.217325 3.831965 3.748678 0.3192612E+03
45 3.863905 -3.885527 -0.226013 0.3186357E+03
46 3.691432 3.845926 0.203582 0.3192626E+03
47 -3.895405 3.836667 -0.255347 0.3186369E+03
48 -3.794037 -3.894632 0.181741 0.3191301E+03
49 -3.741236 0.190709 -3.818253 0.3192723E+03
50 -3.814006 -0.222933 3.890701 0.3191326E+03
51 3.802067 0.255742 3.877525 0.3191407E+03
52 3.817382 -0.182393 -3.853283 0.3191393E+03
53 -0.005237 -0.005322 -0.021510 0.4276084E+05
54 -3.787488 4.396404 -1.048232 0.4637921E+00
55 4.060094 -4.539238 0.472329 0.4640998E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.720610 -0.576822 0.546165 0.7649685E-02 0.2829969E-01 0.6361692E-03 0.7231650E+00 -0.1440789E+01 0.5569338E-02 -0.4063753E-02 0.1505585E-02
57 -1.121361 -1.349721 -2.195333 0.2768886E-01 0.1111190E+00 0.1740896E-01 0.1571568E+01 -0.5124645E+01 0.2579613E-01 -0.2381251E-01 0.1983622E-02
58 -2.212623 0.999030 1.456662 0.2542970E-01 0.9605950E-01 0.1051214E-01 0.1577520E+01 -0.2153524E+01 0.2232391E-01 -0.2063294E-01 0.1690969E-02
59 -0.116578 0.126157 2.964920 0.4912315E-02 0.1936794E-01 0.4525563E-03 0.5050567E+00 -0.4724922E+01 0.3635569E-02 -0.2429153E-02 0.1206415E-02
61 -2.973808 -0.196797 -0.135361 0.5072511E-02 0.1990884E-01 0.4567511E-03 0.5183291E+00 -0.3216325E+01 0.3748112E-02 -0.2519014E-02 0.1229098E-02
62 -1.988526 -2.021209 -2.004986 0.1201744E-01 0.5478169E-01 0.1561433E-02 0.7931061E+00 -0.1028466E+01 0.1094060E-01 -0.8185782E-02 0.2754821E-02
64 -1.787369 -1.799703 1.793023 0.1141370E-01 0.5354541E-01 0.1905997E-02 0.7446200E+00 -0.1246026E+01 0.1058553E-01 -0.7784700E-02 0.2800827E-02
65 -1.462228 1.024980 2.182711 0.2454372E-01 0.9311791E-01 0.1045947E-01 0.1533960E+01 -0.2439099E+01 0.2147128E-01 -0.1966308E-01 0.1808197E-02
67 0.536711 -1.678383 -0.561488 0.8727485E-02 0.3355464E-01 0.8950773E-03 0.7597587E+00 -0.1441969E+01 0.6654667E-02 -0.4920673E-02 0.1733994E-02
69 -0.544994 -0.553351 1.673762 0.7729368E-02 0.2934675E-01 0.6930629E-03 0.7095121E+00 -0.1454764E+01 0.5758702E-02 -0.4180718E-02 0.1577984E-02
73 0.554640 0.545228 1.661263 0.7739168E-02 0.2944706E-01 0.7023246E-03 0.7085898E+00 -0.1462069E+01 0.5777256E-02 -0.4192746E-02 0.1584510E-02
77 -1.670481 0.506999 -0.560734 0.9026121E-02 0.3485707E-01 0.9711199E-03 0.7735543E+00 -0.1447899E+01 0.6933005E-02 -0.5151742E-02 0.1781263E-02
78 1.695467 0.540687 0.549082 0.8047213E-02 0.3059360E-01 0.7501702E-03 0.7278778E+00 -0.1450710E+01 0.6026783E-02 -0.4405167E-02 0.1621617E-02
80 -0.536745 0.524382 -1.680094 0.8798421E-02 0.3396438E-01 0.9432817E-03 0.7607887E+00 -0.1474282E+01 0.6737385E-02 -0.4983675E-02 0.1753710E-02
83 -0.541410 -1.704810 0.535786 0.7996309E-02 0.3028060E-01 0.7397349E-03 0.7276648E+00 -0.1458193E+01 0.5964855E-02 -0.4359561E-02 0.1605295E-02
85 -1.760667 1.716256 -1.775435 0.1232657E-01 0.6065508E-01 0.2438998E-02 0.7472796E+00 -0.1239997E+01 0.1199778E-01 -0.8831782E-02 0.3165994E-02
90 0.550622 -0.539207 -1.692481 0.8444512E-02 0.3200477E-01 0.8348310E-03 0.7539735E+00 -0.1470365E+01 0.6339576E-02 -0.4677960E-02 0.1661616E-02
91 -0.172622 -2.977504 -0.161429 0.5192231E-02 0.2074704E-01 0.4764640E-03 0.5171068E+00 -0.2569928E+01 0.3904858E-02 -0.2622957E-02 0.1281902E-02
93 -0.541494 1.642314 -0.565298 0.9043953E-02 0.3492925E-01 0.9867813E-03 0.7744993E+00 -0.1461523E+01 0.6948738E-02 -0.5165161E-02 0.1783576E-02
96 -1.127170 2.174958 1.338639 0.2768858E-01 0.1061604E+00 0.1585595E-01 0.1644946E+01 -0.4744057E+01 0.2496958E-01 -0.2339905E-01 0.1570528E-02
103 -1.437655 -2.204027 -1.037583 0.2589826E-01 0.9958267E-01 0.1210374E-01 0.1568726E+01 -0.2505323E+01 0.2310619E-01 -0.2131672E-01 0.1789475E-02
104 0.125252 -2.974377 0.127355 0.5247176E-02 0.2074838E-01 0.5282271E-03 0.5262253E+00 -0.6200787E+01 0.3912993E-02 -0.2638891E-02 0.1274101E-02
105 0.496297 1.664551 0.519848 0.8824547E-02 0.3427964E-01 0.9580925E-03 0.7575262E+00 -0.1471171E+01 0.6795262E-02 -0.5020614E-02 0.1774648E-02
106 -0.202465 2.927216 0.151930 0.5825290E-02 0.2360500E-01 0.6271200E-03 0.5505605E+00 -0.2771415E+01 0.4475666E-02 -0.3050082E-02 0.1425584E-02
107 -0.170572 -0.187873 -2.971809 0.5613016E-02 0.2287630E-01 0.5892195E-03 0.5340162E+00 -0.2771540E+01 0.4321730E-02 -0.2924385E-02 0.1397345E-02
109 2.177768 1.054992 -1.448609 0.2650252E-01 0.1024512E+00 0.1296078E-01 0.1584557E+01 -0.2582896E+01 0.2383936E-01 -0.2206592E-01 0.1773442E-02
119 0.165449 2.932585 -0.220636 0.5773549E-02 0.2400595E-01 0.6133158E-03 0.5333747E+00 -0.2222866E+01 0.4534498E-02 -0.3067509E-02 0.1466989E-02
125 0.091337 -0.069743 2.968684 0.4920669E-02 0.1929742E-01 0.4671528E-03 0.5083397E+00 -0.9169767E+01 0.3624973E-02 -0.2425589E-02 0.1199383E-02
127 0.201642 0.181668 -2.970440 0.5564325E-02 0.2236640E-01 0.5359902E-03 0.5383169E+00 -0.2259689E+01 0.4229408E-02 -0.2867217E-02 0.1362191E-02
128 1.698770 -0.524978 -0.589177 0.8306298E-02 0.3121580E-01 0.7714871E-03 0.7520578E+00 -0.1437289E+01 0.6180804E-02 -0.4557657E-02 0.1623146E-02
130 2.966845 0.128101 -0.120673 0.4845797E-02 0.1903635E-01 0.4258617E-03 0.5023098E+00 -0.3834663E+01 0.3571147E-02 -0.2383207E-02 0.1187939E-02
136 1.401650 1.066425 -2.212402 0.2565922E-01 0.9825194E-01 0.1210477E-01 0.1565589E+01 -0.2707848E+01 0.2278458E-01 -0.2100618E-01 0.1778403E-02
142 1.398581 -1.072298 2.181810 0.2477443E-01 0.9460701E-01 0.1193903E-01 0.1533543E+01 -0.3500104E+01 0.2181300E-01 -0.1997424E-01 0.1838755E-02
143 -2.188964 -1.469912 -1.041885 0.2548662E-01 0.9783465E-01 0.1137742E-01 0.1554680E+01 -0.2352701E+01 0.2264334E-01 -0.2082802E-01 0.1815323E-02
146 1.775508 -1.764795 -1.780229 0.1170079E-01 0.5549617E-01 0.2047516E-02 0.7488169E+00 -0.1248654E+01 0.1098088E-01 -0.8087721E-02 0.2893162E-02
148 1.067440 -2.167286 1.409369 0.2771175E-01 0.1062939E+00 0.1520616E-01 0.1645172E+01 -0.3608979E+01 0.2500198E-01 -0.2343048E-01 0.1571503E-02
151 1.759901 1.786688 1.755765 0.1195970E-01 0.5859582E-01 0.2284432E-02 0.7355527E+00 -0.1253961E+01 0.1156182E-01 -0.8474678E-02 0.3087139E-02
152 1.266266 2.185732 -1.187690 0.2824151E-01 0.1152453E+00 0.1930411E-01 0.1566041E+01 -0.7511548E+01 0.2672750E-01 -0.2464368E-01 0.2083822E-02
178 2.200068 -1.012747 1.451718 0.2561621E-01 0.9594579E-01 0.1078989E-01 0.1598743E+01 -0.2275287E+01 0.2238233E-01 -0.2077820E-01 0.1604121E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.736246 -0.569807 -1.749073 0.4701520E-01 0.1918148E+00 0.8896677E-01 0.2200196E+01 0.1375887E-01 0.4955373E-01 -0.5115376E-01 -0.1600027E-02
63 -0.861446 2.033325 3.033454 0.1617709E+00 0.6257508E+00 0.1385255E+01 0.5289068E+01 0.3164921E-01 0.2421934E+00 -0.3279491E+00 -0.8575572E-01
66 -2.018002 0.864265 3.034047 0.1021492E+00 0.4241830E+00 0.5576716E+00 0.3626196E+01 0.4706141E-02 0.1347876E+00 -0.1635295E+00 -0.2874186E-01
68 -3.021118 -0.894945 -2.042893 0.1590081E+00 0.6186511E+00 0.1339189E+01 0.5198356E+01 0.3773383E-01 0.2371072E+00 -0.3195517E+00 -0.8244444E-01
70 -2.871324 -0.617413 1.853090 0.1326710E+00 0.5594684E+00 0.1001254E+01 0.4250739E+01 0.1968166E-01 0.1923345E+00 -0.2448019E+00 -0.5246740E-01
71 -1.775379 0.505413 1.738804 0.3858226E-01 0.1649056E+00 0.6325987E-01 0.1840873E+01 0.1271871E-01 0.4013303E-01 -0.3903966E-01 0.1093369E-02
72 -3.200050 0.026402 -3.247835 0.2379138E+00 0.8744306E+00 0.3055065E+01 0.7198696E+01 0.1588870E-02 0.4080201E+00 -0.5974326E+00 -0.1894124E+00
74 -3.261447 -0.088149 3.291910 0.2147890E+00 0.7997482E+00 0.2475101E+01 0.6637636E+01 0.2001413E-02 0.3544762E+00 -0.5090154E+00 -0.1545392E+00
75 -2.792742 0.508007 -1.837590 0.1452656E+00 0.5939180E+00 0.1158778E+01 0.4657556E+01 0.1259574E-01 0.2142449E+00 -0.2800104E+00 -0.6576544E-01
76 -3.073502 0.849437 2.026614 0.1150195E+00 0.4719871E+00 0.7137587E+00 0.3971632E+01 0.2209359E-02 0.1567711E+00 -0.1955455E+00 -0.3877437E-01
79 -3.232085 -3.301077 0.059604 0.2141995E+00 0.7995221E+00 0.2464686E+01 0.6609165E+01 0.3473954E-02 0.3534276E+00 -0.5069747E+00 -0.1535471E+00
82 -1.992633 -3.045590 -0.876358 0.1085254E+00 0.4488636E+00 0.6350610E+00 0.3790687E+01 0.8061148E-02 0.1457065E+00 -0.1791971E+00 -0.3349060E-01
84 -1.807070 -2.845182 0.605789 0.1189812E+00 0.5120247E+00 0.8093648E+00 0.3873644E+01 0.1620003E-01 0.1679792E+00 -0.2079522E+00 -0.3997299E-01
86 -2.787784 1.748932 -0.573109 0.1263720E+00 0.5422297E+00 0.9160015E+00 0.4044340E+01 0.1503063E-01 0.1817450E+00 -0.2279326E+00 -0.4618758E-01
89 -1.746094 1.693900 0.532021 0.5347976E-01 0.2315526E+00 0.1364814E+00 0.2259154E+01 0.1891246E-01 0.6038848E-01 -0.6288880E-01 -0.2500322E-02
92 -3.024949 -2.033849 -0.879668 0.1065040E+00 0.4382852E+00 0.6077860E+00 0.3762411E+01 0.7025363E-02 0.1417563E+00 -0.1739412E+00 -0.3218495E-01
95 -1.810910 2.739780 -0.566689 0.1284910E+00 0.5584628E+00 0.9615371E+00 0.4037136E+01 0.1621330E-01 0.1870184E+00 -0.2344211E+00 -0.4740269E-01
97 -1.987911 2.987744 0.865789 0.1287392E+00 0.5171360E+00 0.8920091E+00 0.4373810E+01 0.2359995E-01 0.1804333E+00 -0.2315826E+00 -0.5114929E-01
98 -1.831118 -0.607378 2.832455 0.1159602E+00 0.5020750E+00 0.7714906E+00 0.3784654E+01 0.1643094E-01 0.1628533E+00 -0.2001879E+00 -0.3733458E-01
99 -1.810784 0.523580 -2.800976 0.1301662E+00 0.5450305E+00 0.9271745E+00 0.4226909E+01 0.9737178E-02 0.1868298E+00 -0.2374021E+00 -0.5057222E-01
100 -1.741290 -1.764463 -0.521429 0.4043360E-01 0.1734495E+00 0.7088455E-01 0.1892391E+01 0.1189358E-01 0.4258468E-01 -0.4180698E-01 0.7776970E-03
111 0.054179 -2.977147 0.058227 0.5249729E-02 0.2054708E-01 0.5657207E-03 0.5318116E+00 0.6185534E+01 0.3879812E-02 -0.2622855E-02 0.1256958E-02
112 -0.829546 -3.041971 -2.034638 0.1546814E+00 0.6063398E+00 0.1269817E+01 0.5065559E+01 0.3033072E-01 0.2290337E+00 -0.3064825E+00 -0.7744877E-01
113 -0.553411 -2.833139 1.861178 0.1479769E+00 0.6092727E+00 0.1206927E+01 0.4682287E+01 0.1264513E-01 0.2204117E+00 -0.2885052E+00 -0.6809351E-01
115 -0.831751 -2.022836 -3.018829 0.1270604E+00 0.4948831E+00 0.8241296E+00 0.4471578E+01 0.2491507E-01 0.1746850E+00 -0.2256493E+00 -0.5096426E-01
116 -0.568484 1.792676 -2.807002 0.1403031E+00 0.5804974E+00 0.1081531E+01 0.4497022E+01 0.1166148E-01 0.2055208E+00 -0.2659172E+00 -0.6039645E-01
117 -0.562832 1.739003 1.738620 0.4133733E-01 0.1667545E+00 0.6427044E-01 0.2042239E+01 0.1828550E-01 0.4198209E-01 -0.4227557E-01 -0.2934782E-03
120 -0.574190 2.768173 -1.836799 0.1422488E+00 0.5838445E+00 0.1112091E+01 0.4575060E+01 0.1574862E-01 0.2086042E+00 -0.2712473E+00 -0.6264311E-01
121 0.543591 -1.753327 1.746961 0.3900819E-01 0.1561733E+00 0.5536620E-01 0.1979700E+01 0.1431339E-01 0.3891123E-01 -0.3877913E-01 0.1320951E-03
122 -0.559080 -1.845813 2.837773 0.1527281E+00 0.6291412E+00 0.1296172E+01 0.4779655E+01 0.1164629E-01 0.2301518E+00 -0.3030182E+00 -0.7286646E-01
123 -0.049377 2.928505 -0.004466 0.5861179E-02 0.2328382E-01 0.7622805E-03 0.5638980E+00 0.2439277E+01 0.4427707E-02 -0.3034460E-02 0.1393247E-02
124 -0.862545 3.027459 2.007711 0.1403666E+00 0.5535835E+00 0.1033062E+01 0.4719214E+01 0.3005353E-01 0.2011172E+00 -0.2638386E+00 -0.6272135E-01
126 0.576860 -2.821239 -1.822155 0.1553637E+00 0.6292347E+00 0.1330268E+01 0.4917182E+01 0.1465601E-01 0.2337917E+00 -0.3102747E+00 -0.7648300E-01
129 -0.521524 -1.764902 -1.743950 0.4378027E-01 0.1774339E+00 0.7428773E-01 0.2112064E+01 0.2535577E-01 0.4518699E-01 -0.4601549E-01 -0.8285006E-03
131 -0.108675 3.215482 -3.229349 0.2377840E+00 0.8714021E+00 0.3044658E+01 0.7217147E+01 0.1391206E-02 0.4072769E+00 -0.5967032E+00 -0.1894264E+00
132 0.055413 3.253855 3.214579 0.2373208E+00 0.8628456E+00 0.3013009E+01 0.7265069E+01 0.1165911E-02 0.4050007E+00 -0.5942899E+00 -0.1892893E+00
133 -0.065299 -3.244692 3.264374 0.2370999E+00 0.8586752E+00 0.2998859E+01 0.7289034E+01 0.8705798E-03 0.4039006E+00 -0.5931323E+00 -0.1892318E+00
134 0.098454 -3.249202 -3.229600 0.2366863E+00 0.8647704E+00 0.3006474E+01 0.7216627E+01 0.4119540E-02 0.4041586E+00 -0.5921247E+00 -0.1879660E+00
135 1.997786 -2.977112 0.899423 0.1244511E+00 0.5092786E+00 0.8430695E+00 0.4197481E+01 0.2975865E-01 0.1739501E+00 -0.2205805E+00 -0.4663042E-01
137 0.547798 1.856815 2.810300 0.1550515E+00 0.6424331E+00 0.1349939E+01 0.4800045E+01 0.1166012E-01 0.2355600E+00 -0.3105117E+00 -0.7495172E-01
138 -0.015733 -0.034177 -2.970842 0.5647332E-02 0.2218934E-01 0.6927185E-03 0.5561700E+00 0.2451769E+01 0.4212434E-02 -0.2877533E-02 0.1334902E-02
139 0.468845 0.471621 -0.489230 0.1852315E+00 0.5024461E+00 0.1336703E+01 0.8254965E+01 0.4455129E-02 0.2565608E+00 -0.3875101E+00 -0.1309493E+00
140 0.527752 1.731754 -1.755961 0.4516727E-01 0.1836323E+00 0.8032302E-01 0.2149664E+01 0.1294107E-01 0.4705320E-01 -0.4819833E-01 -0.1145131E-02
141 0.478814 -0.477985 0.446449 0.1818060E+00 0.4836752E+00 0.1260576E+01 0.8312656E+01 0.7701966E-02 0.2481386E+00 -0.3753584E+00 -0.1272198E+00
145 1.755523 -0.528229 1.745852 0.3850805E-01 0.1643705E+00 0.6260720E-01 0.1840949E+01 0.1503813E-01 0.4000332E-01 -0.3891402E-01 0.1089302E-02
147 1.812794 -2.770346 -0.555444 0.1147802E+00 0.4972839E+00 0.7481799E+00 0.3756529E+01 0.1970751E-01 0.1607165E+00 -0.1971121E+00 -0.3639557E-01
149 0.852280 -3.022753 2.045239 0.1401560E+00 0.5495657E+00 0.1024247E+01 0.4741834E+01 0.2611985E-01 0.2001755E+00 -0.2629596E+00 -0.6278408E-01
150 1.726483 1.736352 -0.537917 0.4649724E-01 0.1891079E+00 0.8627214E-01 0.2190864E+01 0.1917940E-01 0.4878089E-01 -0.5028480E-01 -0.1503910E-02
153 1.745791 -1.702578 0.530082 0.5385143E-01 0.2342093E+00 0.1394632E+00 0.2259459E+01 0.1445710E-01 0.6108431E-01 -0.6361630E-01 -0.2531988E-02
154 1.961822 3.006461 -0.864058 0.1241453E+00 0.4874683E+00 0.7858018E+00 0.4367341E+01 0.3212143E-01 0.1699506E+00 -0.2180341E+00 -0.4808349E-01
155 1.778670 2.786135 0.546601 0.1417668E+00 0.5926984E+00 0.1115237E+01 0.4481297E+01 0.1094893E-01 0.2094522E+00 -0.2707297E+00 -0.6127754E-01
156 1.737679 0.531523 -1.758564 0.4197517E-01 0.1808424E+00 0.7772978E-01 0.1931821E+01 0.1435580E-01 0.4469687E-01 -0.4418314E-01 0.5137340E-03
157 1.820035 0.610073 2.826054 0.1161510E+00 0.5068605E+00 0.7814831E+00 0.3759209E+01 0.1524553E-01 0.1638682E+00 -0.2010213E+00 -0.3715307E-01
158 1.985051 0.883867 -3.056864 0.1121195E+00 0.4627680E+00 0.6817856E+00 0.3881965E+01 0.7782341E-02 0.1519801E+00 -0.1882681E+00 -0.3628805E-01
159 3.060487 -0.849182 2.045030 0.1220180E+00 0.5026647E+00 0.8131631E+00 0.4115043E+01 0.9937499E-02 0.1699644E+00 -0.2142626E+00 -0.4429823E-01
160 2.833578 -0.579557 -1.845630 0.1209579E+00 0.5119467E+00 0.8288159E+00 0.3982100E+01 0.3649316E-02 0.1702671E+00 -0.2125474E+00 -0.4228039E-01
161 0.025277 -0.007269 2.967193 0.4921920E-02 0.1919013E-01 0.4870767E-03 0.5113987E+00 0.1128070E+02 0.3607263E-02 -0.2416994E-02 0.1190269E-02
162 2.820576 0.609064 1.839096 0.1074947E+00 0.4651810E+00 0.6533116E+00 0.3600006E+01 0.2118062E-01 0.1473074E+00 -0.1783196E+00 -0.3101219E-01
163 3.011066 0.898273 -2.021667 0.1125380E+00 0.4614520E+00 0.6817301E+00 0.3917289E+01 0.1070836E-01 0.1522270E+00 -0.1890910E+00 -0.3686403E-01
164 3.247629 -3.241249 -0.017910 0.1415240E+00 0.5613665E+00 0.1106363E+01 0.4717915E+01 0.1111840E+00 0.2039144E+00 -0.2674872E+00 -0.6357277E-01
165 2.997360 2.040471 -0.857888 0.1516266E+00 0.5899570E+00 0.1207392E+01 0.5035993E+01 0.3148883E-01 0.2221186E+00 -0.2967480E+00 -0.7462937E-01
166 2.801212 1.850631 0.565327 0.1601172E+00 0.6582894E+00 0.1431591E+01 0.4942270E+01 0.1129784E-01 0.2452751E+00 -0.3259778E+00 -0.8070272E-01
167 -3.809612 4.268137 -0.868801 0.3358627E+00 -0.1738210E+01 0.6331278E+01 -0.6433501E+01 0.1360524E-02 0.1762473E+00 -0.7870470E+00 -0.6107997E+00
168 -3.040863 1.978028 0.875341 0.1468542E+00 0.5950630E+00 0.1185438E+01 0.4733628E+01 0.1447038E-01 0.2165441E+00 -0.2843225E+00 -0.6777838E-01
169 -2.852646 -1.869984 0.601572 0.1306673E+00 0.5563633E+00 0.9768990E+00 0.4167412E+01 0.1780233E-01 0.1893353E+00 -0.2395798E+00 -0.5024451E-01
170 -3.246781 3.212131 -0.097597 0.1421987E+00 0.5675581E+00 0.1122133E+01 0.4703585E+01 0.1106604E+00 0.2058246E+00 -0.2697596E+00 -0.6393506E-01
171 -1.986808 -0.890201 -3.026823 0.1444742E+00 0.5674549E+00 0.1097805E+01 0.4830575E+01 0.4728875E-01 0.2087897E+00 -0.2757157E+00 -0.6692599E-01
172 -0.476028 -0.483299 -0.490329 0.1860204E+00 0.5048723E+00 0.1349935E+01 0.8273693E+01 0.4011771E-02 0.2581936E+00 -0.3901692E+00 -0.1319756E+00
173 -0.487937 0.465112 0.450468 0.1816083E+00 0.4828073E+00 0.1256713E+01 0.8312513E+01 0.5700731E-02 0.2476905E+00 -0.3746791E+00 -0.1269886E+00
174 0.566128 -1.846281 -2.815009 0.1468025E+00 0.6094323E+00 0.1195057E+01 0.4619309E+01 0.1052806E-01 0.2188702E+00 -0.2853823E+00 -0.6651213E-01
175 0.842447 -2.019718 3.049478 0.1431510E+00 0.5592995E+00 0.1067972E+01 0.4826428E+01 0.1819202E-01 0.2056924E+00 -0.2715599E+00 -0.6586749E-01
176 0.823645 3.005040 -2.020732 0.1452733E+00 0.5640806E+00 0.1101090E+01 0.4904351E+01 0.4126602E-01 0.2092822E+00 -0.2775442E+00 -0.6826201E-01
177 0.526804 2.791765 1.802891 0.1283411E+00 0.5315048E+00 0.8906454E+00 0.4233657E+01 0.1265558E-01 0.1823428E+00 -0.2318095E+00 -0.4946664E-01
179 1.808249 -0.580452 -2.833516 0.1205853E+00 0.5176980E+00 0.8309254E+00 0.3917664E+01 0.1788101E-01 0.1707900E+00 -0.2121554E+00 -0.4136546E-01
180 2.000022 -0.861055 3.056133 0.1215596E+00 0.4966445E+00 0.8022461E+00 0.4138883E+01 0.1760779E-01 0.1684221E+00 -0.2126832E+00 -0.4426101E-01
181 3.240571 0.092223 3.295719 0.2158171E+00 0.8035051E+00 0.2500406E+01 0.6659390E+01 0.2155040E-02 0.3568697E+00 -0.5128632E+00 -0.1559935E+00
182 3.243079 -0.046367 -3.275879 0.2150971E+00 0.8058518E+00 0.2494069E+01 0.6603117E+01 0.1841870E-02 0.3560225E+00 -0.5105821E+00 -0.1545596E+00
183 0.830284 2.020398 -3.051296 0.1551567E+00 0.6081069E+00 0.1278509E+01 0.5076729E+01 0.3200898E-01 0.2299842E+00 -0.3079418E+00 -0.7795751E-01
184 3.164473 3.255477 0.061653 0.2369155E+00 0.8680257E+00 0.3019029E+01 0.7201169E+01 0.2091746E-02 0.4051209E+00 -0.5932354E+00 -0.1881145E+00
185 2.826714 -1.795554 -0.557049 0.1450820E+00 0.6171748E+00 0.1212814E+01 0.4472607E+01 0.3304177E-01 0.2178783E+00 -0.2814629E+00 -0.6358460E-01
186 3.047441 -1.964264 0.894773 0.1430778E+00 0.5717212E+00 0.1114870E+01 0.4717543E+01 0.1616636E-01 0.2076668E+00 -0.2724034E+00 -0.6473655E-01
187 4.013714 -4.389503 0.315298 0.3358752E+00 -0.1733328E+01 0.6316017E+01 -0.6452018E+01 0.9340043E-03 0.1770897E+00 -0.7875115E+00 -0.6104218E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
81 -2.364064 -0.072739 0.011055 0.4374286E-02 0.1742335E-01 0.1395034E-03 0.4627290E+00 -0.2438910E+00 0.3239820E-02 -0.2123803E-02 0.1116017E-02
87 0.008806 -0.000921 2.322531 0.4125171E-02 0.1642497E-01 0.1212805E-03 0.4451555E+00 -0.2647132E+00 0.3042148E-02 -0.1978053E-02 0.1064095E-02
88 1.118694 1.085359 1.128139 0.4886709E-02 0.1862558E-01 0.1273243E-03 0.5206321E+00 -0.8950941E-01 0.3508308E-02 -0.2360221E-02 0.1148087E-02
94 -1.114484 1.081216 -1.148805 0.5344403E-02 0.2059966E-01 0.1535023E-03 0.5464936E+00 -0.5629168E-01 0.3902343E-02 -0.2654770E-02 0.1247572E-02
101 -1.137229 -1.124498 1.121934 0.4699327E-02 0.1731839E-01 0.1104237E-03 0.5246041E+00 -0.3574142E-01 0.3264953E-02 -0.2200308E-02 0.1064645E-02
102 -1.969736 -2.002447 -1.984398 0.1201697E-01 0.5466547E-01 0.1477016E-02 0.7947394E+00 -0.9690334E+00 0.1092111E-01 -0.8175857E-02 0.2745256E-02
108 0.012638 -0.014129 -2.321657 0.4671360E-02 0.1888389E-01 0.1605576E-03 0.4763511E+00 -0.3287203E+00 0.3522122E-02 -0.2323271E-02 0.1198851E-02
110 1.137327 -1.103140 -1.146781 0.5092632E-02 0.1899101E-01 0.1308649E-03 0.5469768E+00 -0.1186300E+00 0.3597987E-02 -0.2448221E-02 0.1149766E-02
114 -0.018670 -2.349723 0.000065 0.4427766E-02 0.1790302E-01 0.1464552E-03 0.4595448E+00 -0.2846930E+00 0.3326639E-02 -0.2177522E-02 0.1149117E-02
118 -0.017716 2.286273 -0.024636 0.4858973E-02 0.2001658E-01 0.1802777E-03 0.4798777E+00 -0.3131025E+00 0.3736327E-02 -0.2468508E-02 0.1267819E-02
144 2.383017 0.029313 -0.020330 0.4251623E-02 0.1696354E-01 0.1354554E-03 0.4532676E+00 -0.2157175E+00 0.3147633E-02 -0.2054380E-02 0.1093252E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 121 1 13 2.470753 2.472094 31
2 122 1 24 1.909009 1.909329 27
3 113 1 26 1.921635 1.921970 27
4 175 1 33 1.943912 1.944421 23
5 149 1 39 1.951792 1.952141 26
6 133 1 41 1.748309 1.748316 23
7 129 2 14 2.420207 2.421755 30
8 174 2 21 1.924695 1.924979 23
9 126 2 28 1.903829 1.904124 28
10 115 2 36 1.991158 1.991721 27
11 112 2 37 1.913866 1.914390 28
12 134 2 42 1.748748 1.748757 23
13 140 3 15 2.407570 2.409362 30
14 116 3 23 1.940896 1.941340 27
15 120 3 25 1.938809 1.939115 26
16 183 3 34 1.912195 1.912656 23
17 176 3 40 1.938297 1.938837 23
18 131 3 43 1.746842 1.746849 23
19 117 4 16 2.445681 2.447128 32
20 137 4 22 1.902520 1.902843 28
21 177 4 27 1.976180 1.976565 23
22 63 4 35 1.895965 1.896416 26
23 124 4 38 1.950709 1.951118 27
24 132 4 44 1.747869 1.747879 25
25 153 5 13 2.315702 2.317980 29
26 185 5 18 1.926249 1.926490 23
27 147 5 28 2.015224 2.015526 27
28 186 5 29 1.941906 1.942253 23
29 135 5 39 1.995903 1.996332 27
30 164 5 45 1.943100 1.944763 27
31 150 6 15 2.394758 2.396575 31
32 166 6 20 1.890472 1.890769 28
33 155 6 27 1.936317 1.936772 28
34 165 6 31 1.921778 1.922307 27
35 154 6 40 2.000188 2.000809 27
36 184 6 46 1.748388 1.748397 21
37 89 7 16 2.321478 2.323291 27
38 86 7 19 1.977587 1.977899 26
39 95 7 25 1.971523 1.971853 26
40 168 7 32 1.930901 1.931321 26
41 97 7 38 1.982749 1.983145 29
42 170 7 47 1.940603 1.942050 23
43 100 8 14 2.444832 2.446897 30
44 169 8 17 1.965552 1.965732 29
45 84 8 26 1.999145 1.999426 25
46 92 8 30 2.053000 2.053314 27
47 82 8 37 2.046726 2.047034 26
48 79 8 48 1.787509 1.787512 23
49 60 9 14 2.389957 2.391823 28
50 75 9 19 1.929705 1.930048 25
51 99 9 23 1.969700 1.970132 27
52 68 9 30 1.902606 1.903082 26
53 171 9 36 1.939434 1.939990 23
54 72 9 49 1.746591 1.746600 24
55 71 10 16 2.465477 2.467347 29
56 70 10 17 1.960359 1.960543 25
57 98 10 24 2.008753 2.009023 28
58 76 10 32 2.022824 2.022989 26
59 66 10 35 2.069292 2.069627 27
60 74 10 50 1.786520 1.786528 24
61 145 11 13 2.467471 2.469320 33
62 162 11 20 2.038509 2.038711 27
63 157 11 22 2.007442 2.007706 27
64 159 11 29 1.999163 1.999363 28
65 180 11 33 2.001490 2.001537 23
66 181 11 51 1.784659 1.784660 21
67 156 12 15 2.429639 2.431637 31
68 160 12 18 1.997161 1.997305 26
69 179 12 21 1.994689 1.994968 23
70 163 12 31 2.032400 2.032715 27
71 158 12 34 2.033239 2.033536 28
72 182 12 52 1.785735 1.785736 21
73 141 13 53 1.708413 1.708425 24
74 172 14 53 1.698455 1.698460 22
75 139 15 53 1.700210 1.700213 22
76 173 16 53 1.708883 1.708892 21
77 138 21 23 3.257875 3.262162 35
78 161 22 24 3.340366 3.346040 35
79 123 25 27 3.232740 3.237558 35
80 111 26 28 3.302932 3.310230 35
81 187 45 55 0.976479 0.976631 19
82 167 47 54 0.976534 0.976688 21

Timing

Factor
Cpu 292857.09
System 487.16
Elapsed 295079.87


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