GENERAL INFO

Title: /AsTaW As01Ta04W07O39-1H-iso-2419273
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114925
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO39Ta4W7
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: -10
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 0.76
System 0.04
Elapsed 1.72

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.47
System 0.08
Elapsed 2.84

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.31

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.03
Elapsed 1.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.84

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -362.4332 eV
Kinetic Energy 416.2047 eV
Coulomb (Steric+OrbInt) Energy 24.1635 eV
XC Energy -429.2034 eV
Solvation -118.7410 eV
Total Bonding Energy -470.0093 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061401
Orthogonalized Fragments: 0.00040987482843
SCF: 0.00030615439446

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
0.40537038 -6.02835319 -4.07910419 7.29002457

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.70632859 -13.92560607 -24.44653466 13.03491777 13.60131771 4.67141082

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.743621 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.555 41.787 234.437 325.778
Internal Energy (kcal.mol-1): 0.889 0.889 123.817 125.595
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 218.822 224.784
G (kJ.mol-1 // kcal.mol-1) -45227.4 // -10809.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.106147 -2.578979 2.580632
W 2.499178 -2.606768 0.045314
W 2.621808 2.559155 -0.111231
W -2.577985 2.524626 0.080530
W -2.579712 -0.218529 -2.699156
W -2.555374 0.118365 2.592343
W 2.534224 0.003486 -2.652779
As -0.083701 -0.086478 -0.079799
Ta 0.117379 2.522548 -2.551014
Ta -0.078036 2.582569 2.559751
Ta -2.610004 -2.565807 -0.132224
Ta 2.581599 -0.116866 2.593641
O 0.917612 -1.043072 0.940101
O -1.095237 -1.031326 -1.059540
O 0.964818 0.885531 -1.033233
O -0.977728 0.958521 0.962792
O -3.027034 -1.117737 1.212570
O 3.022656 -1.177562 -1.146469
O -3.021867 1.137459 -1.049904
O 3.085749 1.223651 1.182637
O 1.430739 -1.193251 -3.326630
O 1.188236 1.193570 3.105582
O -1.211854 1.103954 -3.006819
O -1.166094 -1.148866 3.074100
O -1.219453 3.074642 -1.140799
O -1.176968 -3.019703 1.254534
O 1.207519 3.060629 1.127148
O 1.198614 -3.207800 -1.028261
O 3.395396 -1.567491 1.525280
O -3.508619 -1.544320 -1.599119
O 3.447145 1.541756 -1.459718
O -3.452683 1.512399 1.589881
O 1.449508 -1.542664 3.496231
O 1.609998 1.506074 -3.459223
O -1.552655 1.496826 3.477637
O -1.958528 -1.381761 -3.882115
O -1.548456 -3.760196 -1.335613
O -1.584965 3.428337 1.504896
O 1.512450 -3.462930 1.614935
O 1.547445 3.439789 -1.481358
O -0.245156 -3.786426 3.816482
O 3.966316 -0.150568 -3.687919
O -0.200665 3.759843 -3.824219
O 0.200090 3.877950 3.791519
O 3.790081 -3.798107 -0.194561
O 3.833060 3.805048 0.202270
O -3.857334 3.712080 -0.211727
O -3.944945 -3.721177 0.244398
O -3.965433 0.455252 -3.583991
O -3.778068 -0.226915 3.815253
O 3.853772 0.157317 3.847465
H -0.594488 -3.465378 -1.306200

Total CPs

Type CP Number
3,-3 52
3,+1 40
3,-1 77
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.106147 -2.578979 2.580632 0.4361414E+07
2 2.499178 -2.606768 0.045314 0.4361414E+07
3 2.621808 2.559155 -0.111231 0.4361415E+07
4 -2.577985 2.524626 0.080530 0.4361415E+07
5 -2.579712 -0.218529 -2.699156 0.4361415E+07
6 -2.555374 0.118365 2.592343 0.4361415E+07
7 2.534224 0.003486 -2.652779 0.4361415E+07
8 -0.083701 -0.086478 -0.079799 0.4276090E+05
9 0.117379 2.522548 -2.551014 0.3882646E+07
10 -0.078036 2.582569 2.559751 0.3882647E+07
11 -2.610004 -2.565807 -0.132224 0.3882647E+07
12 2.581599 -0.116866 2.593641 0.3882647E+07
13 0.917612 -1.043072 0.940101 0.3190190E+03
14 -1.095237 -1.031326 -1.059540 0.3190667E+03
15 0.964818 0.885531 -1.033233 0.3190267E+03
16 -0.977728 0.958521 0.962792 0.3190114E+03
17 -3.027034 -1.117737 1.212570 0.3188582E+03
18 3.022656 -1.177562 -1.146469 0.3188120E+03
19 -3.021867 1.137459 -1.049904 0.3189756E+03
20 3.085749 1.223651 1.182637 0.3188330E+03
21 1.430739 -1.193251 -3.326630 0.3192679E+03
22 1.188236 1.193570 3.105582 0.3188225E+03
23 -1.211854 1.103954 -3.006819 0.3188095E+03
24 -1.166094 -1.148866 3.074100 0.3188528E+03
25 -1.219453 3.074642 -1.140799 0.3188412E+03
26 -1.176968 -3.019703 1.254534 0.3188656E+03
27 1.207519 3.060629 1.127148 0.3188350E+03
28 1.198614 -3.207800 -1.028261 0.3191871E+03
29 3.395396 -1.567491 1.525280 0.3188869E+03
30 -3.508619 -1.544320 -1.599119 0.3188556E+03
31 3.447145 1.541756 -1.459718 0.3189640E+03
32 -3.452683 1.512399 1.589881 0.3189062E+03
33 1.449508 -1.542664 3.496231 0.3188881E+03
34 1.609998 1.506074 -3.459223 0.3188673E+03
35 -1.552655 1.496826 3.477637 0.3188980E+03
36 -1.958528 -1.381761 -3.882115 0.3191841E+03
37 -1.548456 -3.760196 -1.335613 0.3186419E+03
38 -1.584965 3.428337 1.504896 0.3188902E+03
39 1.512450 -3.462930 1.614935 0.3189072E+03
40 1.547445 3.439789 -1.481358 0.3188759E+03
41 -0.245156 -3.786426 3.816482 0.3191954E+03
42 3.966316 -0.150568 -3.687919 0.3191570E+03
43 -0.200665 3.759843 -3.824219 0.3190837E+03
44 0.200090 3.877950 3.791519 0.3190620E+03
45 3.790081 -3.798107 -0.194561 0.3191598E+03
46 3.833060 3.805048 0.202270 0.3191761E+03
47 -3.857334 3.712080 -0.211727 0.3191684E+03
48 -3.944945 -3.721177 0.244398 0.3190787E+03
49 -3.965433 0.455252 -3.583991 0.3191451E+03
50 -3.778068 -0.226915 3.815253 0.3191928E+03
51 3.853772 0.157317 3.847465 0.3190650E+03
52 -0.594488 -3.465378 -1.306200 0.4412441E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -2.196521 1.269445 1.196161 0.2650759E-01 0.1043744E+00 0.1535963E-01 0.1555857E+01 -0.5040445E+01 0.2416204E-01 -0.2223050E-01 0.1931547E-02
54 -0.557320 1.653526 -0.605853 0.7809826E-02 0.2913959E-01 0.6649179E-03 0.7269958E+00 -0.1422996E+01 0.5739280E-02 -0.4193663E-02 0.1545618E-02
55 -2.976945 -0.315464 -0.268606 0.5776042E-02 0.2293327E-01 0.4425948E-03 0.5587247E+00 -0.1452741E+01 0.4356102E-02 -0.2978887E-02 0.1377215E-02
59 -0.663507 -1.692229 0.502129 0.8712766E-02 0.3248735E-01 0.8952143E-03 0.7825142E+00 -0.1521187E+01 0.6473801E-02 -0.4825764E-02 0.1648037E-02
61 -1.700655 0.487800 -0.538205 0.9750032E-02 0.3747447E-01 0.1226318E-02 0.8182532E+00 -0.1562457E+01 0.7523395E-02 -0.5678173E-02 0.1845222E-02
67 -2.278757 -1.417708 -1.148878 0.2954346E-01 0.1184512E+00 0.1927698E-01 0.1642515E+01 -0.4028317E+01 0.2784844E-01 -0.2608408E-01 0.1764358E-02
68 -0.566104 -0.563785 1.679196 0.8109933E-02 0.3172424E-01 0.7711712E-03 0.7110781E+00 -0.1400089E+01 0.6227308E-02 -0.4523555E-02 0.1703753E-02
70 -2.957726 0.195294 0.264613 0.6275688E-02 0.2602837E-01 0.7556549E-03 0.5652862E+00 -0.2694230E+01 0.4951124E-02 -0.3395154E-02 0.1555969E-02
74 -1.783189 1.741982 -1.737472 0.1137368E-01 0.5396217E-01 0.1970140E-02 0.7345564E+00 -0.1277718E+01 0.1064529E-01 -0.7800035E-02 0.2845253E-02
81 0.585693 -1.564344 -1.731992 0.2999259E-02 0.1146350E-01 0.7725113E-04 0.3749609E+00 -0.1126269E+01 0.2089681E-02 -0.1313488E-02 0.7761929E-03
82 -1.699485 -0.563664 0.535009 0.9186436E-02 0.3429115E-01 0.1017757E-02 0.8097350E+00 -0.1549508E+01 0.6872138E-02 -0.5171491E-02 0.1700648E-02
84 -0.125676 3.004665 0.116772 0.5160667E-02 0.2018817E-01 0.4956686E-03 0.5260487E+00 -0.4893649E+01 0.3807194E-02 -0.2567345E-02 0.1239849E-02
86 -2.035964 2.032687 2.065283 0.1206192E-01 0.5453506E-01 0.1704410E-02 0.8016130E+00 -0.1129528E+01 0.1091068E-01 -0.8187589E-02 0.2723088E-02
90 -0.012442 -3.080588 0.082708 0.5396752E-02 0.2103886E-01 0.5685162E-03 0.5438490E+00 -0.8675739E+01 0.3983226E-02 -0.2706736E-02 0.1276490E-02
92 -1.047622 1.406860 2.188767 0.2441282E-01 0.9205758E-01 0.1044996E-01 0.1537860E+01 -0.2590504E+01 0.2124175E-01 -0.1946911E-01 0.1772645E-02
97 -1.781468 -1.748884 1.814291 0.1215988E-01 0.5961175E-01 0.2362311E-02 0.7432991E+00 -0.1252899E+01 0.1178151E-01 -0.8660092E-02 0.3121422E-02
98 0.094510 3.013208 -0.111800 0.5162783E-02 0.2014400E-01 0.5007491E-03 0.5275625E+00 -0.5432224E+01 0.3800134E-02 -0.2564268E-02 0.1235866E-02
99 -1.048941 2.166760 1.413362 0.2561344E-01 0.9734772E-01 0.1197648E-01 0.1575436E+01 -0.2774063E+01 0.2261483E-01 -0.2089273E-01 0.1722099E-02
101 -0.275289 -0.599735 -3.241741 0.2621287E-02 0.1010107E-01 0.8602001E-04 0.3399668E+00 -0.1455321E+01 0.1826597E-02 -0.1127925E-02 0.6986715E-03
103 -0.590043 0.495367 -1.686492 0.9288447E-02 0.3568565E-01 0.1083645E-02 0.7925464E+00 -0.1525533E+01 0.7126048E-02 -0.5330682E-02 0.1795366E-02
104 2.060837 2.021931 -2.039549 0.1162882E-01 0.5236732E-01 0.1579264E-02 0.7854385E+00 -0.1133728E+01 0.1044169E-01 -0.7791552E-02 0.2650139E-02
105 -0.068209 0.089506 3.028305 0.5188436E-02 0.2028759E-01 0.5262508E-03 0.5281736E+00 -0.1580733E+02 0.3827739E-02 -0.2583580E-02 0.1244159E-02
107 0.097881 -0.078462 3.034839 0.5182427E-02 0.2030223E-01 0.5104246E-03 0.5267745E+00 -0.5891200E+01 0.3829318E-02 -0.2583077E-02 0.1246240E-02
111 -0.149124 -2.319954 -1.047738 0.6671220E-02 0.2605852E-01 0.7982075E-03 0.6251805E+00 -0.2575516E+01 0.5021890E-02 -0.3529150E-02 0.1492740E-02
116 1.698140 0.494368 0.540729 0.6569506E-02 0.2484400E-01 0.4738713E-03 0.6391648E+00 -0.1403397E+01 0.4802309E-02 -0.3393618E-02 0.1408691E-02
117 0.544350 0.487438 1.705287 0.6949888E-02 0.2601660E-01 0.5122873E-03 0.6703871E+00 -0.1389845E+01 0.5062815E-02 -0.3621482E-02 0.1441333E-02
121 1.321611 2.127324 -1.151759 0.2430094E-01 0.9209337E-01 0.1224659E-01 0.1525538E+01 -0.6532268E+01 0.2120273E-01 -0.1938211E-01 0.1820616E-02
124 0.547782 1.670327 0.475417 0.7118012E-02 0.2713648E-01 0.5639996E-03 0.6688431E+00 -0.1401960E+01 0.5278998E-02 -0.3773877E-02 0.1505121E-02
125 1.406561 -1.040949 2.171748 0.2301781E-01 0.8590614E-01 0.8560095E-02 0.1494040E+01 -0.2252248E+01 0.1966549E-01 -0.1785445E-01 0.1811044E-02
128 1.109606 1.320689 -2.225827 0.2699323E-01 0.1042317E+00 0.1484765E-01 0.1605848E+01 -0.3907415E+01 0.2434614E-01 -0.2263434E-01 0.1711796E-02
130 0.315672 -1.885422 -0.708749 0.6460312E-02 0.2507776E-01 0.6731463E-03 0.6157629E+00 -0.2100194E+01 0.4823042E-02 -0.3376643E-02 0.1446399E-02
132 1.797879 1.796319 1.801622 0.1154501E-01 0.5377398E-01 0.1924796E-02 0.7557268E+00 -0.1246533E+01 0.1065560E-01 -0.7867701E-02 0.2787897E-02
133 1.644135 -0.601063 -0.549985 0.8455735E-02 0.3371155E-01 0.8817229E-03 0.7173869E+00 -0.1415045E+01 0.6626267E-02 -0.4824647E-02 0.1801620E-02
135 2.192327 1.049357 -1.384699 0.2471276E-01 0.9686010E-01 0.1277280E-01 0.1491662E+01 -0.4004651E+01 0.2216345E-01 -0.2011188E-01 0.2051571E-02
140 1.630463 -1.997513 -1.974958 0.6944309E-02 0.3065680E-01 0.9439627E-03 0.5681567E+00 -0.1869725E+01 0.5835211E-02 -0.4006222E-02 0.1828989E-02
144 1.306891 -2.238303 1.130008 0.2728675E-01 0.1075730E+00 0.1589572E-01 0.1584272E+01 -0.4086179E+01 0.2502986E-01 -0.2316649E-01 0.1863378E-02
145 2.012675 -2.048344 2.086447 0.1201725E-01 0.5403628E-01 0.1699732E-02 0.8040247E+00 -0.1143621E+01 0.1081632E-01 -0.8123566E-02 0.2692752E-02
150 2.110667 -1.035989 1.447115 0.2494690E-01 0.9402221E-01 0.1105039E-01 0.1561027E+01 -0.2689250E+01 0.2178584E-01 -0.2006612E-01 0.1719716E-02
151 3.008510 -0.054627 0.089985 0.4836684E-02 0.1899408E-01 0.4588512E-03 0.5018507E+00 -0.1301991E+02 0.3562854E-02 -0.2377189E-02 0.1185665E-02
164 3.009363 0.073794 -0.042380 0.4836568E-02 0.1914837E-01 0.4636697E-03 0.4977869E+00 -0.1220492E+02 0.3588554E-02 -0.2390015E-02 0.1198539E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.966632 0.061366 0.127639 0.6309256E-02 0.2494862E-01 0.8975694E-03 0.5950180E+00 0.1700099E+01 0.4776641E-02 -0.3316125E-02 0.1460515E-02
57 -3.214846 -0.066971 3.251837 0.2275521E+00 0.8386081E+00 0.2783979E+01 0.6969297E+01 0.3736785E-02 0.3832892E+00 -0.5569264E+00 -0.1736372E+00
58 -3.327296 0.144829 -3.174733 0.2200352E+00 0.8131073E+00 0.2598669E+01 0.6796506E+01 0.1666344E-01 0.3657799E+00 -0.5282830E+00 -0.1625031E+00
60 -3.326699 -3.186057 0.068149 0.2039150E+00 0.7831728E+00 0.2277290E+01 0.6215903E+01 0.1924992E-02 0.3333674E+00 -0.4709416E+00 -0.1375742E+00
62 -3.023745 1.981010 0.879656 0.1190952E+00 0.4646764E+00 0.7142809E+00 0.4275165E+01 0.3116558E-01 0.1602197E+00 -0.2042704E+00 -0.4405064E-01
63 -3.267837 3.164438 -0.076017 0.2238366E+00 0.8267980E+00 0.2688780E+01 0.6877527E+01 0.8033945E-02 0.3747299E+00 -0.5427603E+00 -0.1680304E+00
64 -2.819892 -1.797315 0.580662 0.1131708E+00 0.4888554E+00 0.7308742E+00 0.3732418E+01 0.7271373E-02 0.1575014E+00 -0.1927890E+00 -0.3528758E-01
65 -1.803383 -0.607522 -1.837557 0.5055946E-01 0.2010327E+00 0.1047572E+00 0.2369648E+01 0.3314342E-01 0.5335448E-01 -0.5645079E-01 -0.3096305E-02
66 -3.058056 -0.920312 -2.102369 0.1392138E+00 0.5269769E+00 0.9858973E+00 0.4889813E+01 0.2294270E-01 0.1951969E+00 -0.2586496E+00 -0.6345270E-01
69 -2.798852 0.491941 -1.828373 0.7754246E-01 0.3213407E+00 0.2930564E+00 0.3023756E+01 0.2595023E-02 0.9404244E-01 -0.1077497E+00 -0.1370727E-01
71 -3.016747 0.859945 2.048052 0.1455610E+00 0.5677203E+00 0.1108972E+01 0.4889003E+01 0.4853500E-01 0.2102695E+00 -0.2786089E+00 -0.6833940E-01
72 -2.040410 2.989316 0.838707 0.1390265E+00 0.5472744E+00 0.1004841E+01 0.4697904E+01 0.2023046E-01 0.1983392E+00 -0.2598597E+00 -0.6152057E-01
77 -2.801387 1.776619 -0.525787 0.1811864E+00 0.7465491E+00 0.1862887E+01 0.5355057E+01 0.1623884E-01 0.2910004E+00 -0.3953635E+00 -0.1043631E+00
78 -2.032643 -3.185606 -0.762901 0.1255913E+00 0.4847362E+00 0.8283018E+00 0.4477551E+01 0.9728872E-01 0.1712240E+00 -0.2212639E+00 -0.5003995E-01
79 -1.850828 -2.793982 0.600847 0.1062706E+00 0.4561393E+00 0.6339774E+00 0.3601951E+01 0.2995369E-01 0.1444812E+00 -0.1749275E+00 -0.3044637E-01
83 -1.809383 -1.756101 -0.576907 0.5150352E-01 0.2177307E+00 0.1233116E+00 0.2256429E+01 0.1951980E-01 0.5675903E-01 -0.5908539E-01 -0.2326351E-02
85 -1.745504 1.708225 0.512390 0.4583961E-01 0.1812207E+00 0.8062242E-01 0.2232580E+01 0.4190109E-01 0.4706134E-01 -0.4881752E-01 -0.1756176E-02
87 -1.849461 2.805616 -0.569589 0.1536455E+00 0.6232921E+00 0.1299468E+01 0.4872908E+01 0.1287869E-01 0.2304339E+00 -0.3050447E+00 -0.7461086E-01
89 -1.813496 -0.557759 2.831081 0.1402246E+00 0.5821421E+00 0.1082860E+01 0.4480138E+01 0.1665422E-01 0.2056935E+00 -0.2658516E+00 -0.6015802E-01
91 -1.849229 0.484862 -2.848835 0.1455809E+00 0.5932710E+00 0.1163482E+01 0.4679515E+01 0.1728484E-01 0.2145544E+00 -0.2807910E+00 -0.6623660E-01
93 -0.255862 -1.262878 -3.575174 0.3335993E-02 0.1197674E-01 0.2560655E-03 0.4285320E+00 0.1865377E+00 0.2209973E-02 -0.1425762E-02 0.7842107E-03
94 -1.734426 0.526515 1.742823 0.4458121E-01 0.1753832E+00 0.7495685E-01 0.2202309E+01 0.1773685E-01 0.4532420E-01 -0.4680260E-01 -0.1478397E-02
95 -2.010666 0.853021 3.048808 0.1518622E+00 0.5979565E+00 0.1220753E+01 0.4981493E+01 0.3666152E-01 0.2237726E+00 -0.2980561E+00 -0.7428347E-01
102 0.055275 -2.126286 -0.983462 0.6783784E-02 0.2625653E-01 0.1074403E-02 0.6380124E+00 0.1747784E+01 0.5074088E-02 -0.3584044E-02 0.1490045E-02
106 -0.515481 0.415874 0.421162 0.1751547E+00 0.4463139E+00 0.1111719E+01 0.8465948E+01 0.2941809E-02 0.2318219E+00 -0.3520654E+00 -0.1202434E+00
109 -0.512607 1.732446 1.723605 0.3992141E-01 0.1693058E+00 0.6818540E-01 0.1897949E+01 0.1938979E-01 0.4160654E-01 -0.4088663E-01 0.7199098E-03
110 -0.580115 -2.798379 1.869759 0.1574773E+00 0.6553376E+00 0.1393292E+01 0.4828862E+01 0.1910290E-01 0.2410786E+00 -0.3183227E+00 -0.7724415E-01
112 -0.588857 1.768344 -2.780767 0.1194285E+00 0.5205759E+00 0.8237214E+00 0.3833914E+01 0.3720939E-02 0.1699228E+00 -0.2097016E+00 -0.3977880E-01
113 -0.856670 2.002970 3.033016 0.1080319E+00 0.4440582E+00 0.6263960E+00 0.3802711E+01 0.7639573E-02 0.1443691E+00 -0.1777236E+00 -0.3335452E-01
114 -0.592558 2.801759 -1.802509 0.1130994E+00 0.4865781E+00 0.7242411E+00 0.3745944E+01 0.9941159E-02 0.1570419E+00 -0.1924394E+00 -0.3539742E-01
115 -0.576333 -0.540004 -0.552272 0.1869538E+00 0.4968890E+00 0.1318893E+01 0.8477037E+01 0.2499217E-01 0.2583209E+00 -0.3924196E+00 -0.1340987E+00
118 0.020284 -3.388259 -1.201695 0.3216953E-01 0.9983259E-01 0.4277590E-01 0.2246029E+01 0.5849926E-02 0.2598155E-01 -0.2700496E-01 -0.1023406E-02
119 -0.082448 -3.230077 3.247007 0.2276310E+00 0.8430625E+00 0.2797468E+01 0.6936480E+01 0.5234180E-02 0.3841723E+00 -0.5575791E+00 -0.1734067E+00
122 0.498655 -1.776758 1.725068 0.4748658E-01 0.1892545E+00 0.8893997E-01 0.2267349E+01 0.1373301E-01 0.4942184E-01 -0.5153005E-01 -0.2108211E-02
123 -0.568672 -1.816617 2.826677 0.1285003E+00 0.5279178E+00 0.8872117E+00 0.4271238E+01 0.9037214E-02 0.1819389E+00 -0.2318984E+00 -0.4995946E-01
126 0.523304 1.665040 -1.752657 0.4696873E-01 0.1987928E+00 0.9918484E-01 0.2119469E+01 0.1374494E-01 0.5068777E-01 -0.5167734E-01 -0.9895689E-03
127 0.594608 1.840809 2.840760 0.1341324E+00 0.5669930E+00 0.1028478E+01 0.4271612E+01 0.1426717E-01 0.1954144E+00 -0.2490806E+00 -0.5366618E-01
129 0.821184 -2.015928 3.053183 0.1490033E+00 0.5876208E+00 0.1172433E+01 0.4911064E+01 0.3350348E-01 0.2181803E+00 -0.2894553E+00 -0.7127507E-01
131 0.905952 1.975886 -3.019752 0.1154011E+00 0.4761891E+00 0.7226904E+00 0.3958376E+01 0.3759207E-01 0.1579038E+00 -0.1967604E+00 -0.3885655E-01
134 0.395821 -0.549819 0.410623 0.1775090E+00 0.4567465E+00 0.1158495E+01 0.8458733E+01 0.6074081E-02 0.2371035E+00 -0.3600203E+00 -0.1229168E+00
138 1.715123 0.432268 -1.810164 0.4393469E-01 0.1710831E+00 0.7249670E-01 0.2203359E+01 0.3014247E-01 0.4422042E-01 -0.4567006E-01 -0.1449636E-02
139 1.762841 1.692774 -0.569812 0.3427652E-01 0.1324720E+00 0.3844335E-01 0.1881411E+01 0.4804981E-01 0.3246342E-01 -0.3180885E-01 0.6545742E-03
141 0.855625 -3.033440 2.055200 0.1512319E+00 0.5912662E+00 0.1205086E+01 0.5003063E+01 0.6669138E-01 0.2218003E+00 -0.2957840E+00 -0.7398373E-01
142 1.792444 -2.927439 -0.526488 0.2112398E+00 0.8397490E+00 0.2504545E+01 0.6148324E+01 0.2347056E-01 0.3550852E+00 -0.5002331E+00 -0.1451480E+00
143 1.972303 -3.040726 0.876061 0.1121171E+00 0.4270144E+00 0.6128594E+00 0.4206851E+01 0.2597738E-01 0.1460185E+00 -0.1852833E+00 -0.3926487E-01
146 1.387883 -2.159333 -2.138696 0.7217691E-02 0.2845125E-01 0.1385835E-02 0.6528934E+00 0.5041145E+00 0.5515860E-02 -0.3918907E-02 0.1596953E-02
147 3.194641 -3.249222 -0.083003 0.2220086E+00 0.8219786E+00 0.2651793E+01 0.6823946E+01 0.1722850E-01 0.3707105E+00 -0.5359263E+00 -0.1652158E+00
148 1.675665 -1.790221 0.482267 0.4666485E-01 0.1843911E+00 0.8487458E-01 0.2260423E+01 0.3424277E-01 0.4809859E-01 -0.5009942E-01 -0.2000821E-02
152 1.976371 -0.869884 3.059073 0.1123724E+00 0.4615798E+00 0.6828058E+00 0.3906603E+01 0.9529061E-02 0.1520637E+00 -0.1887324E+00 -0.3666872E-01
153 1.937691 -0.641772 -3.015512 0.2287056E+00 0.8825018E+00 0.2915073E+01 0.6678704E+01 0.7546170E-02 0.3926656E+00 -0.5647058E+00 -0.1720402E+00
154 1.865361 2.812016 0.547074 0.1396463E+00 0.5752769E+00 0.1063855E+01 0.4502479E+01 0.1659378E-01 0.2038033E+00 -0.2637874E+00 -0.5998410E-01
155 1.715764 -0.565763 1.730362 0.3381462E-01 0.1406991E+00 0.4454061E-01 0.1731794E+01 0.4593602E-01 0.3360242E-01 -0.3203007E-01 0.1572349E-02
156 1.838794 0.578539 2.856344 0.1263739E+00 0.5382126E+00 0.9090174E+00 0.4074632E+01 0.1990688E-01 0.1810779E+00 -0.2276026E+00 -0.4652472E-01
157 2.035250 0.805128 -3.064986 0.1453157E+00 0.5507702E+00 0.1082721E+01 0.5025320E+01 0.2185999E-01 0.2071199E+00 -0.2765472E+00 -0.6942735E-01
158 -0.009271 3.009109 -0.004222 0.5168867E-02 0.1998763E-01 0.5377390E-03 0.5327343E+00 0.7666956E+01 0.3774943E-02 -0.2552978E-02 0.1221965E-02
159 2.761978 -1.844339 -0.591095 0.1428612E+00 0.5834674E+00 0.1115787E+01 0.4610917E+01 0.1236251E-01 0.2093412E+00 -0.2728156E+00 -0.6347436E-01
160 2.958392 -2.047384 0.830663 0.1195344E+00 0.4777319E+00 0.7270317E+00 0.4183924E+01 0.1302363E-01 0.1629051E+00 -0.2063772E+00 -0.4347210E-01
161 2.040060 3.012321 -0.838214 0.1407179E+00 0.5478147E+00 0.1026637E+01 0.4788817E+01 0.1569700E-01 0.2006101E+00 -0.2642666E+00 -0.6365644E-01
162 3.001540 -0.886699 2.019901 0.1305436E+00 0.5314080E+00 0.9304000E+00 0.4356231E+01 0.2256395E-01 0.1850237E+00 -0.2371953E+00 -0.5217166E-01
163 2.777769 -0.624182 -1.851243 0.1284175E+00 0.5265263E+00 0.8886777E+00 0.4277926E+01 0.4199605E-02 0.1816061E+00 -0.2315806E+00 -0.4997451E-01
165 3.306536 -0.078705 -3.210879 0.2217081E+00 0.8157672E+00 0.2632292E+01 0.6860402E+01 0.1711894E-01 0.3691483E+00 -0.5343548E+00 -0.1652065E+00
166 3.264463 0.029540 3.266719 0.2032293E+00 0.7607767E+00 0.2213183E+01 0.6363068E+01 0.4872061E-02 0.3284992E+00 -0.4668042E+00 -0.1383050E+00
167 2.836927 0.594254 1.844406 0.1156232E+00 0.4988202E+00 0.7647257E+00 0.3790918E+01 0.1305013E-01 0.1619278E+00 -0.1991506E+00 -0.3722275E-01
168 3.000233 0.811039 -2.015010 0.8597845E-01 0.3444273E+00 0.3521873E+00 0.3350927E+01 0.1517886E-01 0.1054942E+00 -0.1248815E+00 -0.1938734E-01
169 2.854471 1.844197 0.578792 0.1500106E+00 0.6162459E+00 0.1243726E+01 0.4735828E+01 0.1318476E-01 0.2243091E+00 -0.2945567E+00 -0.7024761E-01
170 3.047536 2.005891 -0.832795 0.1686490E+00 0.6573944E+00 0.1527522E+01 0.5396265E+01 0.3870303E-01 0.2573772E+00 -0.3504057E+00 -0.9302856E-01
171 3.275302 3.231308 0.057205 0.2264635E+00 0.8202922E+00 0.2717941E+01 0.7068190E+01 0.2730887E-02 0.3782979E+00 -0.5515228E+00 -0.1732249E+00
172 -3.071953 -2.017987 -0.910735 0.1221761E+00 0.4960176E+00 0.8086266E+00 0.4179202E+01 0.4476890E-01 0.1690429E+00 -0.2140813E+00 -0.4503844E-01
173 -2.243397 -0.845855 -3.335498 0.2223265E+00 0.8589133E+00 0.2744850E+01 0.6546098E+01 0.5434588E-02 0.3774243E+00 -0.5401203E+00 -0.1626960E+00
174 -2.792485 -0.540411 1.852827 0.1521705E+00 0.6290265E+00 0.1288400E+01 0.4751475E+01 0.9476814E-02 0.2293713E+00 -0.3014859E+00 -0.7211463E-01
175 -0.874761 3.018495 1.994685 0.1153151E+00 0.4746043E+00 0.7193421E+00 0.3966662E+01 0.1714050E-01 0.1575422E+00 -0.1964332E+00 -0.3889109E-01
176 -0.052090 3.186598 -3.234684 0.2049201E+00 0.7802883E+00 0.2282853E+01 0.6290217E+01 0.2401279E-02 0.3345557E+00 -0.4740393E+00 -0.1394836E+00
177 0.070447 3.277677 3.220759 0.2021224E+00 0.7631770E+00 0.2201439E+01 0.6285579E+01 0.3776054E-02 0.3270716E+00 -0.4633489E+00 -0.1362773E+00
178 0.420020 0.381060 -0.539994 0.1780410E+00 0.4599219E+00 0.1170277E+01 0.8442330E+01 0.6735860E-02 0.2384375E+00 -0.3618945E+00 -0.1234570E+00
179 0.874692 2.995883 -1.976696 0.1198606E+00 0.4907587E+00 0.7788970E+00 0.4091405E+01 0.2568406E-01 0.1654553E+00 -0.2082209E+00 -0.4276562E-01
180 -0.809367 -3.530313 -1.312634 0.3171099E+00 -0.1601721E+01 0.5508648E+01 -0.6344189E+01 0.1172208E-02 0.1564473E+00 -0.7133248E+00 -0.5568775E+00
181 0.605361 2.824152 1.797593 0.1243957E+00 0.5317498E+00 0.8863067E+00 0.4017120E+01 0.1401317E-01 0.1776293E+00 -0.2223211E+00 -0.4469180E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
73 -2.324354 -0.044657 0.018590 0.5143609E-02 0.2101347E-01 0.2028228E-03 0.5026070E+00 -0.4645505E+00 0.3942309E-02 -0.2631249E-02 0.1311060E-02
75 -1.918330 1.919540 1.949616 0.1196727E-01 0.5335647E-01 0.1223828E-02 0.8086330E+00 -0.7886956E+00 0.1069049E-01 -0.8041856E-02 0.2648631E-02
76 0.034062 2.295232 -0.047295 0.4101820E-02 0.1631785E-01 0.1120581E-03 0.4438585E+00 -0.2426132E+00 0.3021426E-02 -0.1963389E-02 0.1058037E-02
80 -1.131339 1.144252 -1.129440 0.5240462E-02 0.1990821E-01 0.1443608E-03 0.5472641E+00 -0.3204092E+00 0.3771995E-02 -0.2566938E-02 0.1205057E-02
88 -1.133162 -1.125404 1.167530 0.5213181E-02 0.2004998E-01 0.1466506E-03 0.5386879E+00 -0.2447505E+00 0.3791692E-02 -0.2570889E-02 0.1220803E-02
96 0.034008 -0.005351 2.325214 0.4145917E-02 0.1655657E-01 0.1161642E-03 0.4453251E+00 -0.2382717E+00 0.3066639E-02 -0.1994136E-02 0.1072503E-02
100 -0.129812 -2.386236 -0.133126 0.4113818E-02 0.1648071E-01 0.1130539E-03 0.4416168E+00 -0.4327832E+00 0.3050042E-02 -0.1979906E-02 0.1070136E-02
108 0.760254 -1.421401 -1.572407 0.2971696E-02 0.1154941E-01 0.6224181E-04 0.3664889E+00 -0.8575785E+00 0.2101265E-02 -0.1315178E-02 0.7860870E-03
120 1.116949 1.059106 1.083182 0.4118915E-02 0.1531542E-01 0.8682673E-04 0.4761993E+00 -0.3644238E-01 0.2856454E-02 -0.1884052E-02 0.9724023E-03
136 1.943385 1.900960 -1.928145 0.1153390E-01 0.5145229E-01 0.1133386E-02 0.7885610E+00 -0.7846371E+00 0.1026593E-01 -0.7668797E-02 0.2597138E-02
137 2.325989 -0.003688 0.053363 0.3940711E-02 0.1607187E-01 0.1131283E-03 0.4215390E+00 -0.2352312E+00 0.2960933E-02 -0.1903899E-02 0.1057034E-02
149 1.888587 -1.922260 1.954658 0.1189055E-01 0.5287863E-01 0.1185795E-02 0.8072404E+00 -0.7528363E+00 0.1059168E-01 -0.7963700E-02 0.2627979E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 122 1 13 2.389315 2.391164 29
2 123 1 24 1.976698 1.977088 26
3 110 1 26 1.897145 1.897542 27
4 129 1 33 1.927924 1.928436 28
5 141 1 39 1.921361 1.921910 26
6 119 1 41 1.763141 1.763152 23
7 134 2 13 1.719853 1.719880 23
8 115 2 14 1.695830 1.695883 23
9 178 2 15 1.718496 1.718513 20
10 106 2 16 1.725775 1.725783 22
11 126 3 15 2.387810 2.389983 29
12 112 3 23 1.996755 1.997067 27
13 114 3 25 2.020058 2.020384 27
14 131 3 34 2.021380 2.021669 26
15 179 3 40 2.007632 2.007966 25
16 176 3 43 1.803636 1.803644 22
17 109 4 16 2.448930 2.451162 33
18 127 4 22 1.957216 1.957407 29
19 181 4 27 1.983316 1.983598 24
20 113 4 35 2.048378 2.048616 26
21 175 4 38 2.024568 2.024826 25
22 177 4 44 1.809038 1.809038 22
23 148 5 13 2.397319 2.399034 30
24 159 5 18 1.933134 1.933549 27
25 142 5 28 1.790327 1.790527 25
26 160 5 29 2.018317 2.018807 28
27 143 5 39 2.042145 2.042581 27
28 147 5 45 1.772924 1.772944 24
29 139 6 15 2.529174 2.530571 30
30 169 6 20 1.916483 1.916843 25
31 154 6 27 1.945578 1.945940 27
32 170 6 31 1.880080 1.880510 24
33 161 6 40 1.951158 1.951631 27
34 171 6 46 1.765690 1.765702 23
35 85 7 16 2.406636 2.408093 31
36 77 7 19 1.843677 1.844032 24
37 87 7 25 1.907818 1.908084 27
38 62 7 32 2.016889 2.017325 26
39 72 7 38 1.957448 1.957937 27
40 63 7 47 1.769801 1.769813 24
41 83 8 14 2.347140 2.349658 30
42 64 8 17 2.019726 2.020022 26
43 79 8 26 2.045167 2.045387 26
44 172 8 30 2.000682 2.001089 24
45 78 8 37 2.000398 2.001085 26
46 60 8 48 1.805212 1.805230 25
47 65 9 14 2.356405 2.358705 30
48 69 9 19 2.180421 2.180777 28
49 91 9 23 1.927344 1.927683 27
50 66 9 30 1.957210 1.957738 28
51 173 9 36 1.771544 1.771560 22
52 58 9 49 1.776833 1.776850 24
53 94 10 16 2.418733 2.420271 31
54 174 10 17 1.911592 1.911958 24
55 89 10 24 1.941150 1.941640 26
56 71 10 32 1.937375 1.937903 26
57 95 10 35 1.920767 1.921260 29
58 57 10 50 1.763436 1.763446 23
59 155 11 13 2.522084 2.524134 30
60 167 11 20 2.010494 2.010774 24
61 156 11 22 1.980097 1.980282 26
62 162 11 29 1.976860 1.977168 27
63 152 11 33 2.032042 2.032289 27
64 166 11 51 1.807118 1.807118 22
65 138 12 15 2.421563 2.423233 28
66 163 12 18 1.975452 1.975876 26
67 153 12 21 1.761799 1.761843 24
68 168 12 31 2.150138 2.150564 25
69 157 12 34 1.939669 1.940146 26
70 165 12 42 1.773735 1.773762 25
71 102 14 28 3.162241 3.166588 35
72 56 17 19 3.194483 3.201058 35
73 146 21 28 3.065092 3.073040 33
74 93 21 36 3.439656 3.441468 37
75 158 25 27 3.321743 3.324602 35
76 118 28 52 1.832705 1.836078 26
77 180 37 52 0.998918 0.998988 17

Timing

Factor
Cpu 271829.94
System 878.26
Elapsed 274455.55


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