GENERAL INFO

Title: /PTaW P01Ta01W08O31-2H-iso-600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116091
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O31PTaW8
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 0.35
System 0.02
Elapsed 0.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.04
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
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 -318.3274 eV
Kinetic Energy 314.5469 eV
Coulomb (Steric+OrbInt) Energy -43.2421 eV
XC Energy -306.6006 eV
Solvation -6.8265 eV
Total Bonding Energy -360.4498 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050275
Orthogonalized Fragments: 0.00049203611537
SCF: 0.00034557247721

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
1.57079319 14.05495856 6.60655607 15.60947899

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.47017249 -38.38021057 1.72957857 1.62221739 15.51577540 39.84795510

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.439745 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.907 40.854 199.929 289.689
Internal Energy (kcal.mol-1): 0.889 0.889 110.412 112.190
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 174.240 180.201
G (kJ.mol-1 // kcal.mol-1) -34667.6 // -8285.8

QTAIM

Geometry in the CP search

Atom x y z
W 0.608767 -2.728738 2.125225
W -0.708150 3.636456 -0.607368
W 3.480551 0.644648 0.327464
W 1.128897 1.249897 -2.410523
W 2.222836 3.529771 1.801735
W 2.006703 0.494153 3.487019
W 1.401075 -2.277274 -1.202210
W -2.298266 1.017268 -2.107608
O -2.776299 -3.008464 -0.162996
O 1.891022 1.545199 -3.923443
O 2.843846 5.064568 2.272759
O 0.132069 -1.098208 0.295481
O -1.390523 0.308042 1.622225
O -0.345296 1.269369 -0.534369
O 1.139705 1.003218 1.436875
O 0.235787 0.768408 4.137403
O -2.696868 -0.228749 -0.840143
O 2.735156 -3.090695 -1.963435
O 1.319543 -0.614424 -2.222568
O 5.139621 0.595417 -0.137888
O 2.885326 -0.987184 -0.082293
O -1.748058 3.311629 0.964500
O 1.531782 -1.335008 2.960964
O 0.839853 3.843494 0.592189
O -1.023186 5.275709 -0.984039
O 2.550394 1.470938 -1.178540
O -3.992741 -1.308531 1.742066
O 0.012352 -3.030521 -1.920628
O -3.579395 0.928396 -3.260458
O -0.751119 0.817958 -3.097558
O 2.142245 2.503101 3.348587
O 1.374852 -3.307943 0.537542
O -2.232715 2.810526 -1.621520
O 3.513164 0.419621 2.243145
O 2.857012 0.236185 4.952535
O 3.543611 2.727558 0.896587
O -1.191945 -2.518726 2.153719
O 0.445979 3.071957 -2.041758
O 0.873802 -4.069007 3.178095
Ta -2.502660 -1.531665 0.800262
P -0.137946 0.390229 0.762006
H -2.222342 4.095931 1.313670
H 0.121661 0.703293 5.108991

Total CPs

Type CP Number
3,-3 43
3,-1 60
3,+1 22
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.608767 -2.728738 2.125225 0.4361415E+07
2 -0.708150 3.636456 -0.607368 0.4361414E+07
3 3.480551 0.644648 0.327464 0.4361414E+07
4 1.128897 1.249897 -2.410523 0.4361414E+07
5 2.222836 3.529771 1.801735 0.4361416E+07
6 2.006703 0.494153 3.487019 0.4361414E+07
7 1.401075 -2.277274 -1.202210 0.4361414E+07
8 -2.298266 1.017268 -2.107608 0.4361415E+07
9 -2.776299 -3.008464 -0.162996 0.3191779E+03
10 1.891022 1.545199 -3.923443 0.3194398E+03
11 2.843846 5.064568 2.272759 0.3194208E+03
12 0.132069 -1.098208 0.295481 0.3187857E+03
13 -1.390523 0.308042 1.622225 0.3189607E+03
14 -0.345296 1.269369 -0.534369 0.3187612E+03
15 1.139705 1.003218 1.436875 0.3187718E+03
16 0.235787 0.768408 4.137403 0.3187750E+03
17 -2.696868 -0.228749 -0.840143 0.3188714E+03
18 2.735156 -3.090695 -1.963435 0.3193479E+03
19 1.319543 -0.614424 -2.222568 0.3188533E+03
20 5.139621 0.595417 -0.137888 0.3194093E+03
21 2.885326 -0.987184 -0.082293 0.3191008E+03
22 -1.748058 3.311629 0.964500 0.3187714E+03
23 1.531782 -1.335008 2.960964 0.3187971E+03
24 0.839853 3.843494 0.592189 0.3188023E+03
25 -1.023186 5.275709 -0.984039 0.3194766E+03
26 2.550394 1.470938 -1.178540 0.3188668E+03
27 -3.992741 -1.308531 1.742066 0.3191838E+03
28 0.012352 -3.030521 -1.920628 0.3193851E+03
29 -3.579395 0.928396 -3.260458 0.3193933E+03
30 -0.751119 0.817958 -3.097558 0.3189950E+03
31 2.142245 2.503101 3.348587 0.3189638E+03
32 1.374852 -3.307943 0.537542 0.3189537E+03
33 -2.232715 2.810526 -1.621520 0.3189785E+03
34 3.513164 0.419621 2.243145 0.3189791E+03
35 2.857012 0.236185 4.952535 0.3194747E+03
36 3.543611 2.727558 0.896587 0.3191166E+03
37 -1.191945 -2.518726 2.153719 0.3189839E+03
38 0.445979 3.071957 -2.041758 0.3189973E+03
39 0.873802 -4.069007 3.178095 0.3194044E+03
40 -2.502660 -1.531665 0.800262 0.3882646E+07
41 -0.137946 0.390229 0.762006 0.2439585E+04
42 -2.222342 4.095931 1.313670 0.4544623E+00
43 0.121661 0.703293 5.108991 0.4544950E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -2.992527 0.968683 -2.731888 0.2516860E+00 0.9086751E+00 0.3385464E+01 0.7608567E+01 0.1045765E-01 0.4395173E+00 -0.6518659E+00 -0.2123485E+00
45 -1.902857 -0.575018 1.208207 0.5936887E-01 0.2453064E+00 0.1616544E+00 0.2538063E+01 0.2224331E-01 0.6682619E-01 -0.7232578E-01 -0.5499592E-02
48 -1.798484 -2.037871 1.500164 0.8453149E-01 0.3702665E+00 0.3961351E+00 0.3030142E+01 0.1645947E-01 0.1084594E+00 -0.1243522E+00 -0.1589280E-01
49 -1.166431 -1.246439 0.556852 0.2403685E-01 0.8981507E-01 0.1533349E-01 0.1536007E+01 0.5240001E+00 0.2071737E-01 -0.1898097E-01 0.1736397E-02
51 -1.314002 -2.926485 -0.997941 0.4746700E-02 0.1678924E-01 0.5207102E-03 0.5502605E+00 0.2489972E+00 0.3183143E-02 -0.2168975E-02 0.1014168E-02
52 -0.358494 -2.609613 2.127961 0.1976059E+00 0.7572952E+00 0.2125525E+01 0.6100254E+01 0.5202563E-01 0.3187031E+00 -0.4480823E+00 -0.1293793E+00
53 0.752803 -1.635566 -0.428171 0.5885924E-01 0.2440101E+00 0.1573011E+00 0.2515145E+01 0.1513323E-01 0.6624006E-01 -0.7147759E-01 -0.5237529E-02
54 0.362600 -1.866938 1.198578 0.3863977E-01 0.1458309E+00 0.4919150E-01 0.2086834E+01 0.9771923E-01 0.3698535E-01 -0.3751298E-01 -0.5276275E-03
58 0.756082 2.205958 -2.198310 0.1303957E+00 0.5134789E+00 0.8856224E+00 0.4499831E+01 0.2398359E-01 0.1818535E+00 -0.2353373E+00 -0.5348378E-01
63 2.123640 -2.717127 -1.612765 0.2436625E+00 0.9049575E+00 0.3234635E+01 0.7238237E+01 0.2635881E-01 0.4237553E+00 -0.6212712E+00 -0.1975159E+00
64 2.171199 -1.593846 -0.611275 0.6235541E-01 0.2605667E+00 0.1824148E+00 0.2593091E+01 0.1926176E-01 0.7158084E-01 -0.7801999E-01 -0.6439155E-02
66 2.791954 0.458594 2.807280 0.1380111E+00 0.5621568E+00 0.1032154E+01 0.4517993E+01 0.4997471E-01 0.1995187E+00 -0.2584981E+00 -0.5897946E-01
67 2.467975 0.355066 4.280397 0.2591191E+00 0.9803353E+00 0.3765782E+01 0.7402941E+01 0.4150809E-02 0.4657794E+00 -0.6864750E+00 -0.2206956E+00
70 2.270193 0.820753 0.895117 0.2971793E-01 0.1070535E+00 0.2487562E-01 0.1835312E+01 0.1773453E+00 0.2602877E-01 -0.2529417E-01 0.7345989E-03
73 -2.251181 1.973660 -1.839426 0.1754155E+00 0.6817566E+00 0.1675847E+01 0.5556022E+01 0.4563047E-01 0.2714534E+00 -0.3724676E+00 -0.1010142E+00
74 -1.479937 1.839513 1.216160 0.6681746E-02 0.2813113E-01 0.1295207E-02 0.5806431E+00 0.8739034E+00 0.5369110E-02 -0.3705439E-02 0.1663671E-02
76 -0.505868 0.515428 2.865252 0.7281084E-02 0.3109117E-01 0.1677042E-02 0.6062283E+00 0.3640706E+00 0.5967209E-02 -0.4161626E-02 0.1805583E-02
77 0.649599 -2.684304 -1.590987 0.2450193E+00 0.9213391E+00 0.3305426E+01 0.7175641E+01 0.2147820E-01 0.4290232E+00 -0.6277115E+00 -0.1986884E+00
78 1.096240 -1.976952 2.566815 0.1648900E+00 0.6990520E+00 0.1579738E+01 0.4887582E+01 0.1368432E-01 0.2588701E+00 -0.3429772E+00 -0.8410709E-01
79 1.354299 -1.386891 -1.729208 0.1341411E+00 0.5614494E+00 0.1016634E+01 0.4314256E+01 0.1256113E-01 0.1945014E+00 -0.2486405E+00 -0.5413907E-01
81 1.531129 0.739591 2.422098 0.6175182E-01 0.2498805E+00 0.1696230E+00 0.2660503E+01 0.2355262E-01 0.6934707E-01 -0.7622403E-01 -0.6876954E-02
83 1.073610 0.638674 3.854411 0.1584209E+00 0.6206888E+00 0.1371494E+01 0.5149442E+01 0.1413069E+00 0.2366232E+00 -0.3180741E+00 -0.8145097E-01
84 1.224313 0.254958 -2.294700 0.1601325E+00 0.6896509E+00 0.1506450E+01 0.4718274E+01 0.1177677E-01 0.2505236E+00 -0.3286344E+00 -0.7811085E-01
85 3.486095 1.735199 0.636183 0.8105982E-01 0.3336361E+00 0.3205183E+00 0.3135808E+01 0.3845720E-01 0.9919847E-01 -0.1149879E+00 -0.1578944E-01
87 1.540924 1.410605 -3.230713 0.2560280E+00 0.9333027E+00 0.3545760E+01 0.7622017E+01 0.3525671E-02 0.4519525E+00 -0.6705793E+00 -0.2186268E+00
88 1.479950 3.688825 1.156147 0.1668217E+00 0.7187620E+00 0.1640688E+01 0.4846731E+01 0.1904679E-01 0.2649456E+00 -0.3502007E+00 -0.8525509E-01
89 1.880809 1.353006 -1.743163 0.1568982E+00 0.6527692E+00 0.1397925E+01 0.4818185E+01 0.1653235E-01 0.2398433E+00 -0.3164943E+00 -0.7665102E-01
92 2.075730 1.552572 3.389055 0.1170778E+00 0.4575440E+00 0.6972159E+00 0.4219921E+01 0.9234658E-02 0.1567073E+00 -0.1990287E+00 -0.4232133E-01
94 2.974585 1.077571 -0.467174 0.1351520E+00 0.5573760E+00 0.1006932E+01 0.4400503E+01 0.2132162E-01 0.1950933E+00 -0.2508426E+00 -0.5574928E-01
95 4.380432 0.617604 0.075045 0.2534865E+00 0.8999128E+00 0.3401642E+01 0.7774469E+01 0.3974304E-02 0.4414998E+00 -0.6580214E+00 -0.2165216E+00
97 -0.516493 2.409035 -0.542078 0.4748932E-01 0.1873174E+00 0.8751401E-01 0.2291017E+01 0.2518879E-01 0.4910070E-01 -0.5137206E-01 -0.2271359E-02
99 -0.093473 3.313625 -1.362452 0.1501008E+00 0.5924044E+00 0.1205925E+01 0.4931356E+01 0.4445989E-01 0.2204573E+00 -0.2928135E+00 -0.7235618E-01
100 0.128744 1.025838 -2.747568 0.1086491E+00 0.4309578E+00 0.5964910E+00 0.3955688E+01 0.8616927E-02 0.1428569E+00 -0.1779744E+00 -0.3511746E-01
101 -0.647840 0.357514 1.111774 0.2205991E+00 0.8929955E+00 0.3042882E+01 0.6214936E+01 0.4277057E-01 0.3800788E+00 -0.5369088E+00 -0.1568300E+00
103 0.380663 1.242819 -1.424130 0.4886944E-01 0.1916777E+00 0.9251385E-01 0.2348391E+01 0.2535374E-01 0.5070189E-01 -0.5348434E-01 -0.2782451E-02
104 1.011940 -3.024784 1.267399 0.1777535E+00 0.6796066E+00 0.1696650E+01 0.5697958E+01 0.5474855E-01 0.2746165E+00 -0.3793314E+00 -0.1047149E+00
105 1.377589 -2.800095 -0.273498 0.1154186E+00 0.4559363E+00 0.6888520E+00 0.4135250E+01 0.1975323E-01 0.1545482E+00 -0.1951122E+00 -0.4056408E-01
106 2.560199 4.362664 2.057120 0.2548166E+00 0.9008569E+00 0.3429457E+01 0.7834362E+01 0.5712052E-02 0.4442111E+00 -0.6632080E+00 -0.2189969E+00
107 -1.462312 0.912536 -2.625955 0.1811025E+00 0.6987573E+00 0.1782173E+01 0.5716905E+01 0.4642494E-01 0.2829066E+00 -0.3911239E+00 -0.1082173E+00
109 1.745237 -0.471302 3.199607 0.1304236E+00 0.5522191E+00 0.9630182E+00 0.4185641E+01 0.2143272E-01 0.1883445E+00 -0.2386342E+00 -0.5028971E-01
110 1.660131 2.207034 1.680842 0.2083308E-01 0.7505419E-01 0.9579793E-02 0.1448196E+01 0.1151435E+01 0.1703791E-01 -0.1531228E-01 0.1725634E-02
111 2.929565 3.089857 1.314653 0.2100372E+00 0.7900812E+00 0.2411722E+01 0.6472944E+01 0.4560664E-01 0.3447698E+00 -0.4920194E+00 -0.1472495E+00
112 -2.592056 -0.841682 -0.058576 0.8762093E-01 0.3994391E+00 0.4482413E+00 0.2982009E+01 0.1319375E-01 0.1162036E+00 -0.1325475E+00 -0.1634387E-01
113 -1.267138 3.484741 0.227620 0.1568426E+00 0.6016785E+00 0.1315442E+01 0.5224228E+01 0.1258658E+00 0.2312508E+00 -0.3120820E+00 -0.8083119E-01
114 -0.879281 4.524984 -0.812427 0.2612563E+00 0.9608379E+00 0.3751341E+01 0.7657275E+01 0.6886340E-02 0.4666980E+00 -0.6931865E+00 -0.2264885E+00
115 -0.221402 0.743989 0.238194 0.1920552E+00 0.6336662E+00 0.1940912E+01 0.6952317E+01 0.4628475E-02 0.2891714E+00 -0.4199262E+00 -0.1307548E+00
116 -2.649017 -2.326764 0.281524 0.2161706E+00 0.8220745E+00 0.2544296E+01 0.6526742E+01 0.2607681E-01 0.3605736E+00 -0.5156286E+00 -0.1550550E+00
117 -1.294738 1.133572 -1.285325 0.3599635E-01 0.1391246E+00 0.4283591E-01 0.1943748E+01 0.2263984E-01 0.3445508E-01 -0.3412899E-01 0.3260851E-03
118 0.112595 3.734939 0.030421 0.1277781E+00 0.5453317E+00 0.9297670E+00 0.4096187E+01 0.3391381E-01 0.1839628E+00 -0.2315927E+00 -0.4762990E-01
119 2.177001 2.966799 2.619976 0.1752509E+00 0.6926154E+00 0.1691561E+01 0.5460361E+01 0.4092212E-01 0.2730163E+00 -0.3728788E+00 -0.9986249E-01
120 3.149604 -0.229241 0.102505 0.2104865E+00 0.8557095E+00 0.2556686E+01 0.5997828E+01 0.1892472E-01 0.3564682E+00 -0.4990090E+00 -0.1425408E+00
121 -3.306872 -1.413315 1.307344 0.2207633E+00 0.8035759E+00 0.2576982E+01 0.6915089E+01 0.2031128E-01 0.3654626E+00 -0.5300312E+00 -0.1645686E+00
122 -2.504873 0.350046 -1.422994 0.1891642E+00 0.7789019E+00 0.2039700E+01 0.5514785E+01 0.3063509E-01 0.3087952E+00 -0.4228649E+00 -0.1140697E+00
123 -1.503040 3.176823 -1.138579 0.1200811E+00 0.4713540E+00 0.7392152E+00 0.4272908E+01 0.4583760E-02 0.1624778E+00 -0.2071172E+00 -0.4463935E-01
124 -0.017211 -0.206523 0.567840 0.1910746E+00 0.6202830E+00 0.1841285E+01 0.7041981E+01 0.2155406E-01 0.2853814E+00 -0.4156920E+00 -0.1303106E+00
125 0.379242 0.634557 1.037465 0.1960894E+00 0.6708009E+00 0.2071890E+01 0.6798970E+01 0.3264878E-01 0.3018316E+00 -0.4359630E+00 -0.1341314E+00
126 0.151168 0.717007 4.892553 0.3318200E+00 -0.1768835E+01 0.6333075E+01 -0.6195791E+01 0.3826741E-02 0.1618330E+00 -0.7658747E+00 -0.6040417E+00
127 0.751754 -3.455334 2.695304 0.2521624E+00 0.9165395E+00 0.3417822E+01 0.7567097E+01 0.4774538E-02 0.4417376E+00 -0.6543403E+00 -0.2126027E+00
128 3.480041 0.532733 1.346798 0.1482811E+00 0.5698161E+00 0.1154339E+01 0.5023672E+01 0.1765351E-01 0.2142431E+00 -0.2860321E+00 -0.7178904E-01
129 -2.114513 3.922969 1.232394 0.3311417E+00 -0.1751983E+01 0.6270287E+01 -0.6234090E+01 0.2585021E-02 0.1630870E+00 -0.7641697E+00 -0.6010827E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.193994 -0.973750 0.689231 0.2321836E-01 0.8560446E-01 0.7954581E-02 0.1521140E+01 -0.2017797E+01 0.1969309E-01 -0.1798507E-01 0.1708022E-02
47 -0.996972 -2.380933 -0.580155 0.3634296E-02 0.1261124E-01 0.1276083E-03 0.4694139E+00 -0.1451387E+01 0.2348536E-02 -0.1544261E-02 0.8042746E-03
50 0.521420 -0.092942 -0.931502 0.9226026E-02 0.3900870E-01 0.1133761E-02 0.7169290E+00 -0.1374988E+01 0.7666720E-02 -0.5581264E-02 0.2085456E-02
55 0.831314 -0.630397 1.765670 0.1019940E-01 0.4185499E-01 0.1487578E-02 0.7897517E+00 -0.1520002E+01 0.8353126E-02 -0.6242504E-02 0.2110622E-02
56 1.309838 1.138602 -0.201509 0.8627418E-02 0.3544428E-01 0.9646282E-03 0.7055618E+00 -0.1402756E+01 0.6949386E-02 -0.5037701E-02 0.1911685E-02
57 2.167628 -0.992914 1.437275 0.4947604E-02 0.2003305E-01 0.4599667E-03 0.4941486E+00 -0.3708118E+01 0.3751312E-02 -0.2494363E-02 0.1256950E-02
59 -0.564727 1.059189 -1.786427 0.2580043E-01 0.1020883E+00 0.1489616E-01 0.1520602E+01 -0.6516739E+01 0.2348286E-01 -0.2144366E-01 0.2039203E-02
61 0.527900 2.250988 0.550743 0.7670316E-02 0.3264023E-01 0.8154840E-03 0.6298186E+00 -0.1401217E+01 0.6296597E-02 -0.4433137E-02 0.1863460E-02
65 2.209256 -0.073471 -1.119106 0.1143481E-01 0.5508320E-01 0.2131588E-02 0.7260651E+00 -0.1316848E+01 0.1084695E-01 -0.7923099E-02 0.2923851E-02
68 1.563082 -0.284986 0.453998 0.9126575E-02 0.3818981E-01 0.1144389E-02 0.7191929E+00 -0.1427847E+01 0.7509378E-02 -0.5471304E-02 0.2038074E-02
69 2.412623 0.729128 1.418934 0.2552525E-01 0.9459969E-01 0.1077518E-01 0.1611908E+01 -0.2425954E+01 0.2212020E-01 -0.2059047E-01 0.1529725E-02
71 2.298699 1.829037 1.181675 0.1474347E-01 0.5005613E-01 0.2854193E-02 0.1220363E+01 -0.2279767E+01 0.1088796E-01 -0.9261897E-02 0.1626068E-02
72 -1.490979 0.207424 -0.107680 0.1286997E-01 0.5355031E-01 0.2645840E-02 0.9095230E+00 -0.1652720E+01 0.1095444E-01 -0.8521296E-02 0.2433141E-02
75 0.723025 -2.165775 0.563367 0.2874675E-01 0.1186376E+00 0.2015766E-01 0.1566891E+01 -0.7099598E+01 0.2751844E-01 -0.2537748E-01 0.2140958E-02
82 1.681743 2.129127 1.917682 0.2056771E-01 0.7498571E-01 0.7184966E-02 0.1418877E+01 -0.3212936E+01 0.1693076E-01 -0.1511510E-01 0.1815664E-02
86 -0.131401 0.556512 2.662350 0.6754875E-02 0.3099563E-01 0.9260729E-03 0.5366299E+00 -0.1753689E+01 0.5858987E-02 -0.3969067E-02 0.1889920E-02
91 2.907955 1.810071 2.082175 0.1239215E-01 0.5267761E-01 0.1914860E-02 0.8680902E+00 -0.1296639E+01 0.1068497E-01 -0.8200544E-02 0.2484429E-02
93 1.530546 2.590846 -0.377234 0.4318125E-02 0.1780392E-01 0.3248880E-03 0.4431895E+00 -0.2018934E+01 0.3296091E-02 -0.2141203E-02 0.1154889E-02
96 -1.282349 1.978502 -1.095603 0.2487423E-01 0.9593219E-01 0.1274715E-01 0.1522526E+01 -0.4532523E+01 0.2207450E-01 -0.2016596E-01 0.1908545E-02
98 -1.275079 1.851181 0.977359 0.6507059E-02 0.2881074E-01 0.9126361E-03 0.5424587E+00 -0.2287895E+01 0.5452983E-02 -0.3703281E-02 0.1749702E-02
102 0.157517 2.029248 -1.354354 0.3174060E-01 0.1328634E+00 0.2536679E-01 0.1650313E+01 -0.6764448E+01 0.3128000E-01 -0.2934413E-01 0.1935861E-02
108 -0.973757 -1.621568 0.991244 0.1904720E-01 0.6907891E-01 0.4591608E-02 0.1355146E+01 -0.1718378E+01 0.1541365E-01 -0.1355758E-01 0.1856074E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 1.323143 2.234430 -0.093871 0.3981108E-02 0.1639258E-01 0.1350639E-03 0.4203772E+00 -0.1905381E+00 0.3019224E-02 -0.1940304E-02 0.1078920E-02
62 1.381454 0.143117 -0.440681 0.5009802E-02 0.2059734E-01 0.1563094E-03 0.4907229E+00 -0.1572487E+00 0.3854039E-02 -0.2558744E-02 0.1295296E-02
80 1.805253 -0.827000 1.289820 0.4682278E-02 0.1929770E-01 0.2055453E-03 0.4679538E+00 -0.1724632E+00 0.3592551E-02 -0.2360677E-02 0.1231873E-02
90 2.538470 1.686852 1.845282 0.1138303E-01 0.4619941E-01 0.8032360E-03 0.8591580E+00 -0.3864255E+00 0.9353760E-02 -0.7157667E-02 0.2196093E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 54 1 13 2.496764 2.497833 29
2 78 1 24 1.868930 1.869099 22
3 104 1 33 1.855560 1.856025 22
4 52 1 39 1.813141 1.813540 25
5 127 1 41 1.724848 1.724854 20
6 116 2 5 1.784287 1.784292 21
7 51 2 29 3.296412 3.308554 35
8 97 3 15 2.395849 2.397195 27
9 113 3 23 1.912509 1.913352 25
10 118 3 25 1.969294 1.969496 25
11 114 3 26 1.711221 1.711230 23
12 123 3 34 2.008721 2.009686 24
13 99 3 40 1.925655 1.926462 24
14 70 4 16 2.615134 2.615857 29
15 95 4 21 1.723801 1.723828 22
16 120 4 22 1.784677 1.784917 22
17 94 4 27 1.953457 1.953779 24
18 128 4 35 1.929128 1.929621 23
19 85 4 38 2.160184 2.161268 25
20 49 5 13 2.717442 2.721680 31
21 45 5 14 2.301520 2.302857 27
22 112 5 18 2.103863 2.104098 25
23 121 5 28 1.776830 1.776899 22
24 48 5 39 2.126996 2.127643 29
25 87 6 8 1.719583 1.719592 22
26 103 6 15 2.386122 2.387355 27
27 84 6 20 1.883444 1.883849 24
28 89 6 27 1.894016 1.894496 23
29 100 6 31 2.047694 2.048618 26
30 58 6 40 1.980472 1.981138 26
31 106 7 9 1.721372 1.721385 21
32 110 7 16 2.773043 2.778188 31
33 88 7 25 1.863885 1.864032 22
34 119 7 32 1.858305 1.858770 24
35 111 7 38 1.790889 1.791127 24
36 81 10 16 2.283403 2.284772 27
37 83 10 17 1.906400 1.907329 24
38 109 10 24 1.961661 1.961914 23
39 92 10 32 2.018268 2.019047 25
40 66 10 35 1.955046 1.955867 25
41 67 10 37 1.713858 1.713867 26
42 53 11 13 2.289902 2.291419 27
43 63 11 19 1.738070 1.738085 24
44 79 11 20 1.952652 1.953048 23
45 64 11 22 2.263083 2.263454 26
46 77 11 29 1.735528 1.735536 21
47 105 11 33 2.022301 2.023105 24
48 117 12 15 2.520462 2.521181 29
49 122 12 18 1.821512 1.821689 22
50 44 12 30 1.725762 1.725774 22
51 107 12 31 1.847536 1.847898 22
52 73 12 34 1.859127 1.859511 26
53 124 13 36 1.583035 1.583372 21
54 76 14 17 3.030336 3.037188 34
55 74 14 23 3.095476 3.111257 35
56 101 14 36 1.521736 1.521796 21
57 115 15 36 1.580022 1.580033 21
58 125 16 36 1.569584 1.569703 19
59 126 17 43 0.980433 0.980685 19
60 129 23 42 0.980814 0.981072 20

Timing

Factor
Cpu 44118.33
System 607.61
Elapsed 46400.70


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