GENERAL INFO

Title: /AsTaW As01Ta01W08O31-3H-iso-600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114758
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO31TaW8
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: -1
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 0.55
System 0.03
Elapsed 1.83

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 2.02

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.06
Elapsed 3.14

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.04
Elapsed 1.77

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.06
Elapsed 2.45

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -317.5326 eV
Kinetic Energy 320.2957 eV
Coulomb (Steric+OrbInt) Energy -55.9191 eV
XC Energy -299.4212 eV
Solvation -2.8525 eV
Total Bonding Energy -355.4298 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050793
Orthogonalized Fragments: 0.00039565515077
SCF: 0.00030825523796

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
-14.85209336 -3.46299611 -9.37587383 17.90206774

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.62125327 18.22342937 2.25710820 -5.52981192 1.52142233 8.15106519

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.596344 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.967 40.852 204.369 294.189
Internal Energy (kcal.mol-1): 0.889 0.889 115.230 117.008
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 180.262 186.223
G (kJ.mol-1 // kcal.mol-1) -34168.7 // -8166.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.394499 -2.329205 2.858689
W 0.020911 2.380502 -2.539789
W -0.005054 2.408920 2.787610
W 2.400614 2.755217 -0.007267
W -2.362612 2.842389 0.418941
W -2.567347 0.050063 2.376764
W 2.817372 -0.054710 2.403057
W 2.790401 0.383698 -2.382688
O 3.693232 -3.725254 -0.150751
O 3.517577 4.029437 0.264494
O -3.531524 4.043772 0.039154
O 1.009144 -0.920665 1.021753
O -0.950508 -1.206539 -1.006005
O 0.936244 0.982281 -0.946557
O -1.011079 0.949778 0.937212
O -3.271645 -1.023720 0.983017
O 2.624252 -1.179483 -1.405075
O 4.065868 0.276361 3.542362
O 3.059763 1.323917 1.143387
O 0.280959 3.526411 4.059001
O 1.282777 1.136256 3.061861
O -1.117756 0.984764 -3.136387
O -1.190622 -1.280140 2.707894
O -1.300583 2.783524 -1.143887
O -0.264473 3.594154 -3.712470
O 1.096294 3.079288 1.284649
O 1.063909 -3.552756 -1.182587
O 3.453336 -1.453816 1.440707
O 3.996788 0.031350 -3.558294
O 3.534821 1.711387 -1.379110
O -3.377997 1.621822 1.421917
O 1.744736 -1.354259 3.597251
O 1.534606 1.389422 -3.372348
O -1.491729 1.412082 3.391491
O -3.718646 -0.210396 3.616432
O -1.388932 3.585409 1.750886
O 1.258910 -3.385707 1.625202
O 1.390207 3.389616 -1.486528
O -0.019557 -3.442431 4.104892
Ta 2.314295 -2.661720 -0.025988
As -0.099024 -0.151787 -0.094034
H -1.698004 1.162103 -3.906452
H -4.113879 -1.498957 1.143774
H 1.332957 -4.383679 -1.620583

Total CPs

Type CP Number
3,-3 44
3,+1 21
3,-1 61
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.394499 -2.329205 2.858689 0.4361415E+07
2 0.020911 2.380502 -2.539789 0.4361414E+07
3 -0.005054 2.408920 2.787610 0.4361414E+07
4 2.400614 2.755217 -0.007267 0.4361414E+07
5 -2.362612 2.842389 0.418941 0.4361415E+07
6 -2.567347 0.050063 2.376764 0.4361414E+07
7 2.817372 -0.054710 2.403057 0.4361414E+07
8 2.790401 0.383698 -2.382688 0.4361415E+07
9 3.693232 -3.725254 -0.150751 0.3193008E+03
10 3.517577 4.029437 0.264494 0.3194572E+03
11 -3.531524 4.043772 0.039154 0.3194448E+03
12 1.009144 -0.920665 1.021753 0.3189859E+03
13 -0.950508 -1.206539 -1.006005 0.3194209E+03
14 0.936244 0.982281 -0.946557 0.3189784E+03
15 -1.011079 0.949778 0.937212 0.3189822E+03
16 -3.271645 -1.023720 0.983017 0.3187451E+03
17 2.624252 -1.179483 -1.405075 0.3188167E+03
18 4.065868 0.276361 3.542362 0.3194234E+03
19 3.059763 1.323917 1.143387 0.3188582E+03
20 0.280959 3.526411 4.059001 0.3194520E+03
21 1.282777 1.136256 3.061861 0.3189373E+03
22 -1.117756 0.984764 -3.136387 0.3187425E+03
23 -1.190622 -1.280140 2.707894 0.3187860E+03
24 -1.300583 2.783524 -1.143887 0.3188005E+03
25 -0.264473 3.594154 -3.712470 0.3194914E+03
26 1.096294 3.079288 1.284649 0.3188878E+03
27 1.063909 -3.552756 -1.182587 0.3186923E+03
28 3.453336 -1.453816 1.440707 0.3190853E+03
29 3.996788 0.031350 -3.558294 0.3194270E+03
30 3.534821 1.711387 -1.379110 0.3190518E+03
31 -3.377997 1.621822 1.421917 0.3190041E+03
32 1.744736 -1.354259 3.597251 0.3190519E+03
33 1.534606 1.389422 -3.372348 0.3189894E+03
34 -1.491729 1.412082 3.391491 0.3189959E+03
35 -3.718646 -0.210396 3.616432 0.3194915E+03
36 -1.388932 3.585409 1.750886 0.3190897E+03
37 1.258910 -3.385707 1.625202 0.3189937E+03
38 1.390207 3.389616 -1.486528 0.3190040E+03
39 -0.019557 -3.442431 4.104892 0.3194271E+03
40 2.314295 -2.661720 -0.025988 0.3882646E+07
41 -0.099024 -0.151787 -0.094034 0.4276110E+05
42 -1.698004 1.162103 -3.906452 0.4515164E+00
43 -4.113879 -1.498957 1.143774 0.4514813E+00
44 1.332957 -4.383679 -1.620583 0.4613019E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 0.030464 2.812627 -0.042079 0.4446029E-02 0.1822812E-01 0.3266194E-03 0.4544559E+00 -0.1828949E+01 0.3383182E-02 -0.2209334E-02 0.1173849E-02
48 -2.170604 1.278062 1.187253 0.3234059E-01 0.1344486E+00 0.2635527E-01 0.1682559E+01 -0.8720379E+01 0.3183383E-01 -0.3005552E-01 0.1778314E-02
51 0.477370 0.550208 1.722703 0.7226092E-02 0.2829199E-01 0.5838326E-03 0.6578428E+00 -0.1353866E+01 0.5490819E-02 -0.3908640E-02 0.1582179E-02
53 -1.863566 -0.667416 0.417309 0.6676750E-02 0.2668675E-01 0.6924997E-03 0.6113068E+00 -0.1775337E+01 0.5127533E-02 -0.3583379E-02 0.1544155E-02
55 -0.580298 -0.587000 1.494580 0.1101215E-01 0.4324328E-01 0.1578721E-02 0.8685902E+00 -0.1507262E+01 0.8772242E-02 -0.6733664E-02 0.2038578E-02
60 -1.014488 2.191908 1.513405 0.2160710E-01 0.7361285E-01 0.6007548E-02 0.1569111E+01 -0.2051936E+01 0.1708159E-01 -0.1575996E-01 0.1321624E-02
63 -0.640220 0.371581 -1.798631 0.6967931E-02 0.2739139E-01 0.7691389E-03 0.6394974E+00 -0.1929492E+01 0.5295096E-02 -0.3742343E-02 0.1552753E-02
65 0.460835 1.723669 0.543453 0.7113371E-02 0.2782477E-01 0.5608180E-03 0.6515895E+00 -0.1346975E+01 0.5392891E-02 -0.3829591E-02 0.1563300E-02
66 1.787745 1.815931 1.805311 0.1207891E-01 0.6041734E-01 0.2454767E-02 0.7252664E+00 -0.1262062E+01 0.1189533E-01 -0.8686334E-02 0.3209001E-02
67 -0.037113 0.038625 2.746669 0.4232852E-02 0.1723517E-01 0.2753125E-03 0.4428458E+00 -0.1591998E+01 0.3190551E-02 -0.2072308E-02 0.1118243E-02
68 -0.572693 1.553179 -0.533617 0.1004149E-01 0.4125816E-01 0.1283024E-02 0.7806083E+00 -0.1382795E+01 0.8218297E-02 -0.6122053E-02 0.2096244E-02
72 -0.959454 1.390616 2.134036 0.2818409E-01 0.1056683E+00 0.1443221E-01 0.1702192E+01 -0.2959979E+01 0.2510587E-01 -0.2379466E-01 0.1311204E-02
73 1.716116 0.563723 0.514012 0.7220740E-02 0.2857656E-01 0.5900833E-03 0.6504881E+00 -0.1344608E+01 0.5537290E-02 -0.3930440E-02 0.1606850E-02
86 0.567863 -2.043999 -0.676557 0.5708928E-02 0.2025853E-01 0.3754974E-03 0.6202919E+00 -0.1634749E+01 0.3900014E-02 -0.2735395E-02 0.1164619E-02
91 1.439214 -0.637356 -0.607933 0.1089203E-01 0.4125008E-01 0.1522783E-02 0.8940658E+00 -0.1591455E+01 0.8411692E-02 -0.6510864E-02 0.1900828E-02
92 1.322383 1.123490 -2.123176 0.3121284E-01 0.1263052E+00 0.2292368E-01 0.1688161E+01 -0.6457026E+01 0.2993519E-01 -0.2829407E-01 0.1641119E-02
94 1.347128 -2.175109 1.035072 0.2800068E-01 0.1062515E+00 0.1314675E-01 0.1674527E+01 -0.2197895E+01 0.2512197E-01 -0.2368105E-01 0.1440915E-02
95 2.190557 -1.492940 0.925131 0.2617460E-01 0.9691863E-01 0.1019048E-01 0.1640613E+01 -0.1947147E+01 0.2277835E-01 -0.2132705E-01 0.1451306E-02
97 1.332045 2.165944 -0.983131 0.3042791E-01 0.1189241E+00 0.1904954E-01 0.1718423E+01 -0.3585610E+01 0.2833577E-01 -0.2694051E-01 0.1395260E-02
99 2.181895 1.466602 -1.028855 0.2332860E-01 0.8302687E-01 0.8334137E-02 0.1580796E+01 -0.2440235E+01 0.1930650E-01 -0.1785628E-01 0.1450218E-02
101 1.492483 -1.021615 2.252985 0.2436943E-01 0.8739338E-01 0.9207678E-02 0.1615141E+01 -0.2420948E+01 0.2044692E-01 -0.1904550E-01 0.1401423E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.833732 3.232251 1.136056 0.2007621E+00 0.7466821E+00 0.2173077E+01 0.6352532E+01 0.5197892E-01 0.3220854E+00 -0.4575003E+00 -0.1354149E+00
47 -2.972731 0.885553 1.862641 0.1216423E+00 0.4598535E+00 0.7365724E+00 0.4475088E+01 0.1450536E-01 0.1623875E+00 -0.2098115E+00 -0.4742408E-01
49 -2.890607 2.177868 0.954128 0.1684556E+00 0.6505789E+00 0.1523243E+01 0.5442381E+01 0.5887796E-01 0.2559589E+00 -0.3492731E+00 -0.9331418E-01
50 -2.996606 3.492718 0.212672 0.2561915E+00 0.9416654E+00 0.3571252E+01 0.7562369E+01 0.5372851E-02 0.4536618E+00 -0.6719072E+00 -0.2182454E+00
52 -1.658973 1.851555 0.660821 0.4924452E-01 0.1943050E+00 0.9370786E-01 0.2346348E+01 0.3999770E-01 0.5138028E-01 -0.5418433E-01 -0.2804047E-02
54 -1.829761 -0.652699 2.544703 0.1370547E+00 0.5816546E+00 0.1068633E+01 0.4316229E+01 0.3250481E-01 0.2015489E+00 -0.2576841E+00 -0.5613523E-01
56 -1.753371 0.490999 1.617546 0.6085761E-01 0.2357436E+00 0.1532874E+00 0.2752315E+01 0.2463530E-01 0.6632561E-01 -0.7371534E-01 -0.7389725E-02
57 -1.983758 0.773418 2.894275 0.1205282E+00 0.4844005E+00 0.7599302E+00 0.4183660E+01 0.3046903E-01 0.1651737E+00 -0.2092473E+00 -0.4407358E-01
58 -2.070831 -1.044292 0.090290 0.7444580E-02 0.2967931E-01 0.1551689E-02 0.6590115E+00 0.4116943E+00 0.5761511E-02 -0.4103193E-02 0.1658317E-02
59 -1.791524 2.801493 -0.412174 0.1562497E+00 0.6712710E+00 0.1417981E+01 0.4653155E+01 0.2636534E-01 0.2420255E+00 -0.3162332E+00 -0.7420774E-01
64 -0.974972 0.013287 -2.011273 0.7674579E-02 0.3020378E-01 0.1598634E-02 0.6812547E+00 0.5270321E+00 0.5891316E-02 -0.4231687E-02 0.1659629E-02
69 0.148784 -2.338476 -1.044620 0.6656042E-02 0.2644678E-01 0.1227792E-02 0.6136685E+00 0.3093218E+00 0.5084028E-02 -0.3556361E-02 0.1527667E-02
71 -0.538342 0.377819 0.399144 0.1599476E+00 0.3945685E+00 0.8801768E+00 0.8231018E+01 0.8343978E-02 0.2010823E+00 -0.3035224E+00 -0.1024401E+00
74 -0.593385 1.653509 -2.875702 0.1613714E+00 0.6355379E+00 0.1436593E+01 0.5186200E+01 0.1274652E+00 0.2432574E+00 -0.3276303E+00 -0.8437294E-01
75 -0.517522 1.650744 1.832245 0.3366867E-01 0.1218730E+00 0.3336499E-01 0.1984947E+01 0.1489771E+00 0.3039181E-01 -0.3031537E-01 0.7643773E-04
76 -0.801434 1.870492 3.090046 0.1641374E+00 0.6339067E+00 0.1440582E+01 0.5348934E+01 0.3584879E-01 0.2469313E+00 -0.3353860E+00 -0.8845466E-01
77 -0.675745 2.584762 -1.792448 0.1302755E+00 0.5483786E+00 0.9517092E+00 0.4206984E+01 0.3719866E-01 0.1875223E+00 -0.2379499E+00 -0.5042761E-01
78 -0.446673 -1.765389 2.772445 0.1496908E+00 0.6421024E+00 0.1294426E+01 0.4528981E+01 0.1747586E-01 0.2281866E+00 -0.2958477E+00 -0.6766104E-01
79 -0.131874 3.039167 -3.175096 0.2608465E+00 0.9791875E+00 0.3801073E+01 0.7494148E+01 0.1676439E-02 0.4689553E+00 -0.6931136E+00 -0.2241584E+00
80 -0.736431 3.004985 2.223542 0.9687758E-01 0.3913289E+00 0.4699610E+00 0.3598405E+01 0.2344266E-01 0.1238948E+00 -0.1499574E+00 -0.2606259E-01
81 1.703134 2.910390 0.688481 0.1683623E+00 0.7120384E+00 0.1655898E+01 0.4968032E+01 0.2219922E-01 0.2660660E+00 -0.3541223E+00 -0.8805637E-01
82 0.170037 -2.932739 3.533241 0.2542364E+00 0.9369555E+00 0.3517054E+01 0.7503961E+01 0.5954681E-02 0.4491125E+00 -0.6639861E+00 -0.2148736E+00
83 0.684948 -1.596025 1.897238 0.4827351E-01 0.1892071E+00 0.8840038E-01 0.2330901E+01 0.4882758E-01 0.4991047E-01 -0.5251917E-01 -0.2608704E-02
84 0.576425 2.752781 1.985005 0.1259724E+00 0.5259063E+00 0.8760366E+00 0.4147920E+01 0.3340255E-01 0.1785434E+00 -0.2256103E+00 -0.4706687E-01
85 0.149790 3.015392 3.477506 0.2582266E+00 0.9186904E+00 0.3546149E+01 0.7854389E+01 0.3396623E-02 0.4537714E+00 -0.6778702E+00 -0.2240988E+00
87 0.748189 2.895927 -1.967491 0.1239804E+00 0.4949752E+00 0.8041692E+00 0.4291589E+01 0.3076748E-01 0.1710054E+00 -0.2182671E+00 -0.4726165E-01
88 0.398748 0.391426 -0.504278 0.1625796E+00 0.4047786E+00 0.9238995E+00 0.8244654E+01 0.2969443E-02 0.2065156E+00 -0.3118365E+00 -0.1053209E+00
89 0.468752 1.640673 -1.707111 0.5977647E-01 0.2323176E+00 0.1472793E+00 0.2710700E+01 0.2689373E-01 0.6495890E-01 -0.7183841E-01 -0.6879507E-02
90 2.472080 -1.874715 -0.750451 0.1026715E+00 0.4538795E+00 0.6127458E+00 0.3417874E+01 0.5420259E-01 0.1402842E+00 -0.1670986E+00 -0.2681434E-01
93 1.668538 -3.155067 -0.644353 0.1497875E+00 0.6018504E+00 0.1265300E+01 0.4837087E+01 0.1083013E+00 0.2216085E+00 -0.2927544E+00 -0.7114592E-01
96 0.826482 1.845876 -2.957862 0.1268974E+00 0.4838279E+00 0.8144312E+00 0.4563977E+01 0.1726605E-01 0.1726455E+00 -0.2243340E+00 -0.5168849E-01
98 1.637003 1.832908 -0.476851 0.3943046E-01 0.1484371E+00 0.5184570E-01 0.2120593E+01 0.8768061E-01 0.3785512E-01 -0.3860097E-01 -0.7458516E-03
100 1.617377 -1.757268 0.482369 0.4606872E-01 0.1832196E+00 0.8594979E-01 0.2226647E+01 0.1171978E-01 0.4753517E-01 -0.4926543E-01 -0.1730259E-02
102 2.234363 -0.740079 3.011095 0.1038482E+00 0.4115272E+00 0.5420104E+00 0.3841902E+01 0.2058094E-01 0.1344649E+00 -0.1660479E+00 -0.3158304E-01
103 1.872393 -0.482980 1.680724 0.4344306E-01 0.1688504E+00 0.6822266E-01 0.2191013E+01 0.8303578E-01 0.4355646E-01 -0.4490033E-01 -0.1343862E-02
104 2.002310 0.572088 2.740573 0.1050428E+00 0.4445844E+00 0.5956725E+00 0.3624677E+01 0.3804039E-01 0.1412422E+00 -0.1713382E+00 -0.3009607E-01
105 2.109013 0.919890 -2.896782 0.1635022E+00 0.6346512E+00 0.1432693E+01 0.5308243E+01 0.5076982E-01 0.2461453E+00 -0.3336278E+00 -0.8748252E-01
106 1.821454 0.671275 -1.638923 0.4560971E-01 0.1776068E+00 0.7670598E-01 0.2258998E+01 0.4546949E-01 0.4631835E-01 -0.4823500E-01 -0.1916656E-02
107 2.738700 1.988126 0.602186 0.1352918E+00 0.5715452E+00 0.1034783E+01 0.4298810E+01 0.2445955E-01 0.1976310E+00 -0.2523758E+00 -0.5474473E-01
108 3.060846 -3.235076 -0.090857 0.2398377E+00 0.8734158E+00 0.3094748E+01 0.7304454E+01 0.8477806E-02 0.4113954E+00 -0.6044368E+00 -0.1930414E+00
109 2.929584 0.683431 1.729380 0.1600538E+00 0.6752854E+00 0.1487637E+01 0.4814701E+01 0.1676042E-01 0.2480183E+00 -0.3272152E+00 -0.7919694E-01
110 3.179329 1.096995 -1.837453 0.1933351E+00 0.7277388E+00 0.2022978E+01 0.6120994E+01 0.5102712E-01 0.3068933E+00 -0.4318520E+00 -0.1249586E+00
111 2.892591 -2.015319 0.742256 0.7097064E-01 0.2960380E+00 0.2529266E+00 0.2831806E+01 0.2711592E-01 0.8426976E-01 -0.9453002E-01 -0.1026026E-01
112 3.006686 3.446257 0.139506 0.2585191E+00 0.9281201E+00 0.3579113E+01 0.7789269E+01 0.4404690E-02 0.4559107E+00 -0.6797914E+00 -0.2238807E+00
113 3.493878 0.123731 3.020744 0.2542135E+00 0.9219705E+00 0.3474808E+01 0.7624777E+01 0.1015401E-01 0.4465709E+00 -0.6626492E+00 -0.2160783E+00
114 3.443636 0.192364 -3.019923 0.2547356E+00 0.9332806E+00 0.3517586E+01 0.7558174E+01 0.9770631E-02 0.4494591E+00 -0.6655981E+00 -0.2161390E+00
115 -3.191051 -0.088980 3.049566 0.2607507E+00 0.9800808E+00 0.3803370E+01 0.7482734E+01 0.1209870E-02 0.4689170E+00 -0.6928137E+00 -0.2238968E+00
116 -2.963548 -0.525375 1.649823 0.1621686E+00 0.6394198E+00 0.1454040E+01 0.5197227E+01 0.1280896E+00 0.2450370E+00 -0.3302191E+00 -0.8518209E-01
117 -1.567819 1.126248 -3.735600 0.3305610E+00 -0.1780536E+01 0.6350482E+01 -0.6116202E+01 0.3619784E-02 0.1569989E+00 -0.7591318E+00 -0.6021329E+00
118 -0.516031 -0.666541 -0.540163 0.2135861E+00 0.6258254E+00 0.1836610E+01 0.8403269E+01 0.4055759E-02 0.3234284E+00 -0.4904004E+00 -0.1669720E+00
119 0.431344 -0.518479 0.445733 0.1646549E+00 0.4148079E+00 0.9552486E+00 0.8217200E+01 0.5981057E-02 0.2111580E+00 -0.3186139E+00 -0.1074560E+00
120 0.689285 1.726171 2.917902 0.1837868E+00 0.7740226E+00 0.1984174E+01 0.5289119E+01 0.2694062E-01 0.2995828E+00 -0.4056600E+00 -0.1060772E+00
121 0.859187 -2.884163 2.188063 0.1860831E+00 0.7042938E+00 0.1854561E+01 0.5934319E+01 0.4669897E-01 0.2915283E+00 -0.4069831E+00 -0.1154548E+00
122 1.121461 -1.800116 3.243527 0.1944637E+00 0.7255181E+00 0.2033824E+01 0.6199583E+01 0.5597361E-01 0.3083326E+00 -0.4352856E+00 -0.1269531E+00
123 1.753066 -3.021351 0.846466 0.9637721E-01 0.3950250E+00 0.4914283E+00 0.3534102E+01 0.2503580E-01 0.1240066E+00 -0.1492570E+00 -0.2525037E-01
124 2.697587 -0.450452 -1.855055 0.1747159E+00 0.7283375E+00 0.1749040E+01 0.5166158E+01 0.1860889E-01 0.2781690E+00 -0.3742537E+00 -0.9608466E-01
125 3.143059 -0.809268 1.879904 0.2003374E+00 0.7596870E+00 0.2177945E+01 0.6221789E+01 0.5326446E-01 0.3235567E+00 -0.4571916E+00 -0.1336349E+00
126 2.975831 2.187303 -0.732690 0.1040630E+00 0.4171689E+00 0.5480973E+00 0.3803016E+01 0.1540841E-01 0.1356323E+00 -0.1669724E+00 -0.3134009E-01
127 1.274762 -4.196431 -1.520748 0.3354060E+00 -0.1765754E+01 0.6423565E+01 -0.6318796E+01 0.3855148E-02 0.1706010E+00 -0.7826406E+00 -0.6120396E+00
128 1.854112 3.073476 -0.798129 0.1595797E+00 0.6209563E+00 0.1363155E+01 0.5210128E+01 0.3715271E-01 0.2382953E+00 -0.3213515E+00 -0.8305621E-01
129 -3.927098 -1.392027 1.111524 0.3307176E+00 -0.1785122E+01 0.6366664E+01 -0.6105307E+01 0.3615727E-02 0.1565929E+00 -0.7594662E+00 -0.6028733E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 0.004062 2.412784 0.037089 0.4263450E-02 0.1744353E-01 0.1646528E-03 0.4428406E+00 -0.3655938E+00 0.3229118E-02 -0.2097353E-02 0.1131765E-02
62 1.072238 1.109192 1.100048 0.4078424E-02 0.1599598E-01 0.9176293E-04 0.4484937E+00 -0.1291714E+00 0.2964917E-02 -0.1930839E-02 0.1034077E-02
70 -0.018707 0.058624 2.467818 0.4171687E-02 0.1704919E-01 0.1746890E-03 0.4369472E+00 -0.4814017E+00 0.3151931E-02 -0.2041565E-02 0.1110366E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 83 1 13 2.395017 2.396869 28
2 78 1 24 1.906800 1.906968 25
3 122 1 33 1.821848 1.822256 25
4 121 1 39 1.839808 1.840158 22
5 82 1 41 1.721551 1.721567 22
6 108 2 5 1.745892 1.745928 25
7 89 3 15 2.308949 2.310497 28
8 74 3 23 1.897518 1.898619 25
9 77 3 25 1.964005 1.964255 25
10 79 3 26 1.711600 1.711624 23
11 96 3 34 1.991649 1.992572 25
12 87 3 40 2.000660 2.001429 28
13 75 4 16 2.562255 2.563327 29
14 85 4 21 1.716690 1.716699 23
15 120 4 22 1.831228 1.831622 23
16 84 4 27 1.980215 1.980487 26
17 76 4 35 1.889063 1.889658 26
18 80 4 38 2.091420 2.092495 27
19 100 5 13 2.415047 2.417233 29
20 90 5 18 2.048165 2.048267 25
21 93 5 28 1.922273 1.923510 25
22 111 5 29 2.215320 2.216003 26
23 123 5 39 2.089120 2.089795 25
24 112 6 8 1.716129 1.716137 24
25 98 6 15 2.483938 2.485318 29
26 107 6 20 1.951180 1.951500 26
27 81 6 27 1.864221 1.864679 24
28 126 6 31 2.063483 2.064492 25
29 128 6 40 1.900420 1.901052 24
30 50 7 9 1.718696 1.718714 22
31 52 7 16 2.382693 2.384603 32
32 59 7 25 1.890450 1.890664 30
33 49 7 32 1.877965 1.878537 26
34 46 7 38 1.809478 1.809799 26
35 56 10 16 2.302991 2.304377 29
36 116 10 17 1.895145 1.896284 24
37 54 10 24 1.942796 1.943002 26
38 47 10 32 2.009804 2.010756 26
39 57 10 35 2.010404 2.011213 28
40 115 10 37 1.711756 1.711782 22
41 103 11 13 2.434659 2.436291 28
42 113 11 19 1.722314 1.722326 24
43 109 11 20 1.883118 1.883525 25
44 104 11 22 2.051196 2.051438 26
45 125 11 29 1.813302 1.813766 22
46 102 11 33 2.065302 2.066219 25
47 106 12 15 2.420468 2.421859 27
48 124 12 18 1.851180 1.851254 22
49 114 12 30 1.720921 1.720936 23
50 110 12 31 1.823208 1.823613 24
51 105 12 34 1.888896 1.889434 24
52 119 13 36 1.750483 1.750565 23
53 58 14 17 3.062239 3.078812 34
54 64 14 23 3.060770 3.082484 34
55 69 14 28 3.097384 3.109392 35
56 118 14 36 1.633774 1.633811 21
57 88 15 36 1.756328 1.756380 23
58 71 16 36 1.763166 1.763233 24
59 129 17 43 0.980332 0.980575 20
60 117 23 42 0.980375 0.980618 21
61 127 28 44 0.977067 0.977223 19

Timing

Factor
Cpu 147436.78
System 352.23
Elapsed 148707.01


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