GENERAL INFO

Title: /AsTaW As01Ta07W05O40-0H-iso-201197088
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114734
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40Ta7W5
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 1.03
System 0.05
Elapsed 6.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.05
Elapsed 3.57

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.04
Elapsed 3.79

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 3.00

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -379.0920 eV
Kinetic Energy 432.4321 eV
Coulomb (Steric+OrbInt) Energy 19.9367 eV
XC Energy -445.9615 eV
Solvation -117.2588 eV
Total Bonding Energy -489.9435 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062489
Orthogonalized Fragments: 0.00050258004725
SCF: 0.00032487582484

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
0.27226484 -4.42159829 -4.24159055 6.13316802

Quadrupole moment

XX YY ZZ XY XZ YZ
9.79993213 -0.99127620 -0.63282022 -4.88771314 17.12611258 -4.91221899

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.572408 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.756 42.025 236.736 328.517
Internal Energy (kcal.mol-1): 0.889 0.889 120.942 122.719
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 227.050 233.011
G (kJ.mol-1 // kcal.mol-1) -47166.2 // -11273

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.108492 -2.593039 2.600611
Ta 0.116107 2.593604 -2.597282
Ta -0.112611 2.599762 2.595586
Ta -2.574597 2.623526 0.121645
Ta -2.574907 -2.593938 -0.088059
Ta 2.570832 -0.105894 2.613025
Ta 2.582085 0.139045 -2.596669
W -0.108041 -2.567294 -2.564238
W 2.583602 -2.568584 0.120454
W 2.582922 2.580825 -0.097791
W -2.583803 -0.086142 -2.559457
W -2.588599 0.108136 2.585752
O 0.987847 -0.987847 0.987632
O -0.979034 -0.974207 -0.985512
O 0.990085 0.998339 -0.979652
O -0.984108 0.985109 0.989726
O -3.071898 -1.144088 1.203044
O 3.015872 -1.215065 -1.145696
O -3.088074 1.134860 -1.223212
O 3.052857 1.191828 1.116005
O 1.143414 -1.212340 -3.046909
O 1.212547 1.211572 3.099261
O -1.188962 1.114632 -3.067599
O -1.209758 -1.146599 3.065886
O -1.214125 3.079501 -1.215203
O -1.199328 -3.105794 1.198931
O 1.208451 3.078655 1.140175
O 1.132911 -3.036527 -1.154377
O 3.483667 -1.588357 1.476914
O -3.446209 -1.511436 -1.588711
O 3.481687 1.565339 -1.508718
O -3.472523 1.482868 1.561662
O 1.569608 -1.557171 3.501210
O 1.546373 1.527938 -3.523859
O -1.574599 1.503895 3.473860
O -1.509269 -1.545340 -3.439360
O -1.501143 -3.469540 -1.569223
O -1.559587 3.517369 1.549238
O 1.558262 -3.480816 1.483204
O 1.578642 3.468863 -1.515682
O -0.203709 -3.850473 3.855702
O 0.226492 -3.790976 -3.784677
O -0.206475 3.842968 -3.858314
O 0.201068 3.854159 3.852086
O 3.768232 -3.814339 -0.263956
O 3.814214 3.799086 0.228852
O -3.888032 3.817778 -0.201648
O -3.863492 -3.825515 0.185121
O -3.770605 0.194427 -3.831472
O -3.811282 -0.223799 3.810422
O 3.897166 0.210165 3.795685
O 3.861467 -0.238551 -3.810415
As 0.009767 0.008820 0.006103

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,-1 78
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.108492 -2.593039 2.600611 0.3882647E+07
2 0.116107 2.593604 -2.597282 0.3882647E+07
3 -0.112611 2.599762 2.595586 0.3882647E+07
4 -2.574597 2.623526 0.121645 0.3882647E+07
5 -2.574907 -2.593938 -0.088059 0.3882647E+07
6 2.570832 -0.105894 2.613025 0.3882647E+07
7 2.582085 0.139045 -2.596669 0.3882647E+07
8 -0.108041 -2.567294 -2.564238 0.4361415E+07
9 2.583602 -2.568584 0.120454 0.4361415E+07
10 2.582922 2.580825 -0.097791 0.4361415E+07
11 -2.583803 -0.086142 -2.559457 0.4361415E+07
12 -2.588599 0.108136 2.585752 0.4361415E+07
13 0.987847 -0.987847 0.987632 0.3190082E+03
14 -0.979034 -0.974207 -0.985512 0.3190198E+03
15 0.990085 0.998339 -0.979652 0.3190075E+03
16 -0.984108 0.985109 0.989726 0.3190170E+03
17 -3.071898 -1.144088 1.203044 0.3188367E+03
18 3.015872 -1.215065 -1.145696 0.3188580E+03
19 -3.088074 1.134860 -1.223212 0.3188700E+03
20 3.052857 1.191828 1.116005 0.3188546E+03
21 1.143414 -1.212340 -3.046909 0.3188544E+03
22 1.212547 1.211572 3.099261 0.3188152E+03
23 -1.188962 1.114632 -3.067599 0.3188494E+03
24 -1.209758 -1.146599 3.065886 0.3188375E+03
25 -1.214125 3.079501 -1.215203 0.3188141E+03
26 -1.199328 -3.105794 1.198931 0.3188219E+03
27 1.208451 3.078655 1.140175 0.3188415E+03
28 1.132911 -3.036527 -1.154377 0.3188537E+03
29 3.483667 -1.588357 1.476914 0.3189071E+03
30 -3.446209 -1.511436 -1.588711 0.3188987E+03
31 3.481687 1.565339 -1.508718 0.3188797E+03
32 -3.472523 1.482868 1.561662 0.3188923E+03
33 1.569608 -1.557171 3.501210 0.3188521E+03
34 1.546373 1.527938 -3.523859 0.3188575E+03
35 -1.574599 1.503895 3.473860 0.3188815E+03
36 -1.509269 -1.545340 -3.439360 0.3189106E+03
37 -1.501143 -3.469540 -1.569223 0.3188933E+03
38 -1.559587 3.517369 1.549238 0.3188523E+03
39 1.558262 -3.480816 1.483204 0.3188899E+03
40 1.578642 3.468863 -1.515682 0.3188808E+03
41 -0.203709 -3.850473 3.855702 0.3190761E+03
42 0.226492 -3.790976 -3.784677 0.3192053E+03
43 -0.206475 3.842968 -3.858314 0.3190754E+03
44 0.201068 3.854159 3.852086 0.3190787E+03
45 3.768232 -3.814339 -0.263956 0.3191994E+03
46 3.814214 3.799086 0.228852 0.3191921E+03
47 -3.888032 3.817778 -0.201648 0.3190751E+03
48 -3.863492 -3.825515 0.185121 0.3190795E+03
49 -3.770605 0.194427 -3.831472 0.3191966E+03
50 -3.811282 -0.223799 3.810422 0.3191937E+03
51 3.897166 0.210165 3.795685 0.3190739E+03
52 3.861467 -0.238551 -3.810415 0.3190805E+03
53 0.009767 0.008820 0.006103 0.4276085E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 0.569565 0.566094 1.708581 0.7745137E-02 0.2855062E-01 0.6566713E-03 0.7317780E+00 -0.1456503E+01 0.5628967E-02 -0.4120279E-02 0.1508689E-02
56 2.966552 0.141778 -0.174104 0.5242525E-02 0.2079279E-01 0.4976292E-03 0.5243259E+00 -0.3215342E+01 0.3919723E-02 -0.2641249E-02 0.1278474E-02
58 -2.032979 -2.046723 -2.029957 0.1195451E-01 0.5449442E-01 0.1655846E-02 0.7903400E+00 -0.1104143E+01 0.1087695E-01 -0.8130296E-02 0.2746655E-02
60 -3.017811 0.151571 0.134534 0.4992129E-02 0.1975912E-01 0.4433083E-03 0.5085363E+00 -0.2872443E+01 0.3711863E-02 -0.2483946E-02 0.1227917E-02
63 1.688480 0.531266 0.553636 0.8414981E-02 0.3214907E-01 0.8431653E-03 0.7462197E+00 -0.1471380E+01 0.6357772E-02 -0.4678278E-02 0.1679494E-02
65 -0.557046 -1.707573 0.558020 0.7654816E-02 0.2835361E-01 0.6388875E-03 0.7225968E+00 -0.1441139E+01 0.5579278E-02 -0.4070153E-02 0.1509125E-02
68 -1.322436 -1.142936 -2.189179 0.2734015E-01 0.1097452E+00 0.1706721E-01 0.1557982E+01 -0.5403371E+01 0.2541507E-01 -0.2339385E-01 0.2021221E-02
73 -2.022168 2.033837 2.017696 0.1149712E-01 0.4913785E-01 0.1279492E-02 0.8213199E+00 -0.1056062E+01 0.9871220E-02 -0.7457979E-02 0.2413242E-02
74 0.566719 -0.525794 -1.685872 0.8122765E-02 0.3104247E-01 0.7748870E-03 0.7286128E+00 -0.1454208E+01 0.6116159E-02 -0.4471700E-02 0.1644458E-02
77 -1.706849 0.568601 -0.535261 0.7772352E-02 0.2954799E-01 0.6959887E-03 0.7112232E+00 -0.1444131E+01 0.5800300E-02 -0.4213601E-02 0.1586699E-02
81 -1.165257 2.220830 1.330539 0.2459999E-01 0.9139543E-01 0.1240309E-01 0.1568846E+01 -0.9633278E+01 0.2120696E-01 -0.1956506E-01 0.1641897E-02
83 -2.186969 -1.434658 -1.047925 0.2555502E-01 0.9741733E-01 0.1180882E-01 0.1568329E+01 -0.2640383E+01 0.2260216E-01 -0.2084998E-01 0.1752176E-02
84 -1.695942 -0.551727 0.539837 0.7965384E-02 0.3029211E-01 0.7316476E-03 0.7227056E+00 -0.1444667E+01 0.5960864E-02 -0.4348700E-02 0.1612164E-02
85 -1.795042 -1.794017 1.792968 0.1146448E-01 0.5366176E-01 0.1912839E-02 0.7485236E+00 -0.1245793E+01 0.1061726E-01 -0.7819071E-02 0.2798184E-02
86 -0.536272 -0.555498 1.698965 0.8016876E-02 0.3047788E-01 0.7462903E-03 0.7260565E+00 -0.1453474E+01 0.6001674E-02 -0.4383878E-02 0.1617796E-02
88 -1.414272 -2.194730 -1.057983 0.2526670E-01 0.9615259E-01 0.1163723E-01 0.1559193E+01 -0.2740653E+01 0.2227212E-01 -0.2050608E-01 0.1766032E-02
90 -1.801047 1.773541 -1.801457 0.1141045E-01 0.5373693E-01 0.1925621E-02 0.7416146E+00 -0.1258097E+01 0.1061666E-01 -0.7799085E-02 0.2817573E-02
91 -2.198290 1.427658 1.055732 0.2535963E-01 0.9680547E-01 0.1180963E-01 0.1558182E+01 -0.2756155E+01 0.2241927E-01 -0.2063716E-01 0.1782101E-02
92 -0.094224 3.002612 0.068036 0.4790295E-02 0.1824782E-01 0.4102238E-03 0.5140508E+00 -0.6697218E+01 0.3432149E-02 -0.2302343E-02 0.1129805E-02
101 -0.122139 -3.001963 -0.079235 0.5257223E-02 0.2048659E-01 0.5336055E-03 0.5346514E+00 -0.1419237E+02 0.3870815E-02 -0.2619982E-02 0.1250833E-02
103 -0.518492 0.557050 -1.693435 0.8181386E-02 0.3132598E-01 0.7852468E-03 0.7307240E+00 -0.1448799E+01 0.6174773E-02 -0.4518051E-02 0.1656721E-02
106 -0.563300 1.704215 -0.557632 0.7796163E-02 0.2890905E-01 0.6733763E-03 0.7306581E+00 -0.1457015E+01 0.5698284E-02 -0.4169307E-02 0.1528978E-02
110 0.079792 -0.057545 3.004327 0.4779185E-02 0.1818190E-01 0.4142788E-03 0.5139219E+00 -0.1023274E+02 0.3419652E-02 -0.2293831E-02 0.1125822E-02
111 0.534825 -1.678313 -0.528344 0.8459013E-02 0.3292819E-01 0.8656053E-03 0.7349281E+00 -0.1446068E+01 0.6496359E-02 -0.4760670E-02 0.1735689E-02
118 -1.071638 1.415930 2.204272 0.2545729E-01 0.9760529E-01 0.1228049E-01 0.1555345E+01 -0.2993799E+01 0.2259296E-01 -0.2078460E-01 0.1808363E-02
126 1.073516 2.204728 -1.420211 0.2591045E-01 0.9970249E-01 0.1279037E-01 0.1568070E+01 -0.2974139E+01 0.2313127E-01 -0.2133691E-01 0.1794356E-02
128 1.055715 -2.204675 1.423072 0.2545564E-01 0.9750450E-01 0.1189082E-01 0.1556785E+01 -0.2700514E+01 0.2257548E-01 -0.2077483E-01 0.1800645E-02
131 0.539140 1.704192 0.564714 0.8070663E-02 0.3062083E-01 0.7554548E-03 0.7307659E+00 -0.1456487E+01 0.6035832E-02 -0.4416457E-02 0.1619375E-02
132 0.186378 0.163357 -3.001646 0.5259638E-02 0.2051081E-01 0.4547447E-03 0.5344292E+00 -0.2303084E+01 0.3875201E-02 -0.2622699E-02 0.1252502E-02
133 1.145128 1.347844 -2.219009 0.2472654E-01 0.9129816E-01 0.1205097E-01 0.1584006E+01 -0.6189514E+01 0.2124206E-01 -0.1965958E-01 0.1582480E-02
134 0.132232 -3.008698 0.172556 0.5213026E-02 0.2053869E-01 0.4780096E-03 0.5258440E+00 -0.2830223E+01 0.3873121E-02 -0.2611570E-02 0.1261551E-02
140 1.792715 1.797267 1.783087 0.1140593E-01 0.5364386E-01 0.1911901E-02 0.7424107E+00 -0.1250155E+01 0.1060005E-01 -0.7789136E-02 0.2810914E-02
150 1.755783 -1.786750 -1.772874 0.1200840E-01 0.5870631E-01 0.2291540E-02 0.7391574E+00 -0.1252754E+01 0.1159243E-01 -0.8508292E-02 0.3084142E-02
151 1.140720 -1.361500 2.214183 0.2501967E-01 0.9318956E-01 0.1262909E-01 0.1582639E+01 -0.6766934E+01 0.2167682E-01 -0.2005625E-01 0.1620569E-02
153 1.675301 -0.532688 -0.555906 0.8394129E-02 0.3216380E-01 0.8474183E-03 0.7428000E+00 -0.1476428E+01 0.6356103E-02 -0.4671256E-02 0.1684847E-02
154 2.211361 -1.055159 1.435471 0.2494159E-01 0.9451078E-01 0.1077692E-01 0.1552406E+01 -0.2434807E+01 0.2186509E-01 -0.2010249E-01 0.1762602E-02
156 2.205599 1.100734 -1.391441 0.2584388E-01 0.9910548E-01 0.1303889E-01 0.1570766E+01 -0.3386385E+01 0.2300389E-01 -0.2123142E-01 0.1772475E-02
163 2.965397 -0.174646 0.161329 0.5226603E-02 0.2082563E-01 0.4866116E-03 0.5208519E+00 -0.2777520E+01 0.3922900E-02 -0.2639392E-02 0.1283508E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.746901 -0.520043 -1.738800 0.4429850E-01 0.1768401E+00 0.7529707E-01 0.2161129E+01 0.2267712E-01 0.4539729E-01 -0.4658454E-01 -0.1187252E-02
59 -2.000336 -3.044883 -0.870881 0.1138590E+00 0.4653922E+00 0.6982112E+00 0.3960404E+01 0.1202090E-01 0.1543629E+00 -0.1923778E+00 -0.3801486E-01
61 -3.026932 -0.846569 -2.033279 0.1494596E+00 0.5840260E+00 0.1174177E+01 0.4966543E+01 0.2759662E-01 0.2181956E+00 -0.2903847E+00 -0.7218910E-01
64 -3.266698 -3.255214 0.057751 0.2052647E+00 0.7734208E+00 0.2269852E+01 0.6363866E+01 0.3435396E-02 0.3339846E+00 -0.4746139E+00 -0.1406294E+00
66 -2.839596 0.566439 -1.841324 0.1654280E+00 0.6727166E+00 0.1522127E+01 0.5106574E+01 0.1229637E-01 0.2552560E+00 -0.3423328E+00 -0.8707682E-01
67 -3.043724 0.840381 2.030255 0.1492015E+00 0.5802913E+00 0.1165234E+01 0.4984129E+01 0.2652398E-01 0.2172255E+00 -0.2893781E+00 -0.7215266E-01
69 -1.848906 2.855890 -0.588330 0.1326835E+00 0.5590349E+00 0.1000852E+01 0.4254704E+01 0.1760834E-01 0.1922778E+00 -0.2447969E+00 -0.5251909E-01
70 -1.740653 1.766174 0.539536 0.4061340E-01 0.1731406E+00 0.7118694E-01 0.1909837E+01 0.1527944E-01 0.4263471E-01 -0.4198426E-01 0.6504521E-03
71 -2.835601 1.836206 -0.589167 0.9907741E-01 0.4310550E+00 0.5506965E+00 0.3391341E+01 0.1595732E-01 0.1327531E+00 -0.1577425E+00 -0.2498936E-01
72 -3.037312 2.012801 0.880997 0.1091076E+00 0.4502968E+00 0.6398238E+00 0.3812464E+01 0.1380944E-01 0.1465803E+00 -0.1805864E+00 -0.3400611E-01
75 -3.023835 -2.014325 -0.879823 0.1090519E+00 0.4515995E+00 0.6414220E+00 0.3798237E+01 0.1362969E-01 0.1467367E+00 -0.1805734E+00 -0.3383678E-01
76 -2.826476 -1.823544 0.597053 0.1178188E+00 0.5063503E+00 0.7907764E+00 0.3853478E+01 0.1392318E-01 0.1656921E+00 -0.2047967E+00 -0.3910456E-01
79 1.749713 -1.744101 0.542552 0.4518530E-01 0.1816543E+00 0.7948478E-01 0.2174517E+01 0.1586174E-01 0.4673447E-01 -0.4805538E-01 -0.1320906E-02
80 -3.279655 3.264789 -0.051013 0.2046767E+00 0.7714033E+00 0.2256807E+01 0.6350076E+01 0.2305351E-02 0.3326701E+00 -0.4724894E+00 -0.1398193E+00
82 3.046379 0.893206 -2.012403 0.1202456E+00 0.4900735E+00 0.7819007E+00 0.4119084E+01 0.2409262E-01 0.1657895E+00 -0.2090606E+00 -0.4327113E-01
87 -2.831871 -0.558478 1.845659 0.1462615E+00 0.5997850E+00 0.1173068E+01 0.4664814E+01 0.1194798E-01 0.2165427E+00 -0.2831392E+00 -0.6659648E-01
94 -1.739054 -1.746127 -0.520897 0.4055679E-01 0.1725181E+00 0.7082750E-01 0.1912279E+01 0.1222075E-01 0.4249896E-01 -0.4186840E-01 0.6305597E-03
95 -0.532350 -1.736599 -1.739672 0.4547422E-01 0.1822587E+00 0.8048626E-01 0.2190452E+01 0.1315720E-01 0.4701098E-01 -0.4845729E-01 -0.1446316E-02
96 -2.028645 3.087161 0.879474 0.1338740E+00 0.5368534E+00 0.9707280E+00 0.4496946E+01 0.1204425E-01 0.1900673E+00 -0.2459212E+00 -0.5585391E-01
97 -0.589867 2.842416 -1.860875 0.1265312E+00 0.5407030E+00 0.9151594E+00 0.4064282E+01 0.1462836E-01 0.1816825E+00 -0.2281893E+00 -0.4650680E-01
98 -1.835832 0.553970 -2.816785 0.1528106E+00 0.6333824E+00 0.1300027E+01 0.4751925E+01 0.1039588E-01 0.2309715E+00 -0.3035974E+00 -0.7262588E-01
99 -1.751653 0.535970 1.753720 0.4310300E-01 0.1726154E+00 0.7061293E-01 0.2115337E+01 0.1559753E-01 0.4398339E-01 -0.4481293E-01 -0.8295363E-03
102 -2.038664 0.850832 3.042390 0.1446498E+00 0.5641583E+00 0.1090134E+01 0.4868650E+01 0.2866843E-01 0.2084718E+00 -0.2759040E+00 -0.6743220E-01
104 -1.840168 -2.856546 0.595735 0.1357853E+00 0.5736787E+00 0.1054013E+01 0.4308895E+01 0.1472036E-01 0.1986098E+00 -0.2538000E+00 -0.5519016E-01
107 -0.853725 -2.013445 -3.012851 0.1437826E+00 0.5583065E+00 0.1075041E+01 0.4870620E+01 0.4472128E-01 0.2063552E+00 -0.2731338E+00 -0.6677858E-01
108 -0.878295 3.074358 2.032960 0.1202990E+00 0.4930491E+00 0.7820397E+00 0.4097257E+01 0.9260651E-02 0.1663477E+00 -0.2094331E+00 -0.4308543E-01
113 -0.849467 -3.031990 -2.023711 0.1464808E+00 0.5771274E+00 0.1128963E+01 0.4860072E+01 0.3298254E-01 0.2130580E+00 -0.2818340E+00 -0.6877609E-01
114 -0.089415 -3.002688 -0.046480 0.5257463E-02 0.2039420E-01 0.5490829E-03 0.5371145E+00 0.1441529E+02 0.3855451E-02 -0.2612352E-02 0.1243099E-02
115 -0.585092 -2.856214 1.853780 0.1248420E+00 0.5321565E+00 0.8878739E+00 0.4038082E+01 0.1746534E-01 0.1782299E+00 -0.2234207E+00 -0.4519078E-01
116 -0.574630 1.809145 -2.834952 0.1109306E+00 0.4745295E+00 0.6923124E+00 0.3719082E+01 0.2096321E-01 0.1526222E+00 -0.1866120E+00 -0.3398979E-01
117 -0.532266 1.754922 1.753244 0.4112666E-01 0.1752078E+00 0.7327792E-01 0.1927224E+01 0.1527666E-01 0.4327066E-01 -0.4273937E-01 0.5312878E-03
119 1.740846 -0.531554 1.762238 0.4152367E-01 0.1771855E+00 0.7511284E-01 0.1936471E+01 0.1939272E-01 0.4382737E-01 -0.4335835E-01 0.4690163E-03
121 -0.884981 2.013074 3.047662 0.1141508E+00 0.4643758E+00 0.6980817E+00 0.3986043E+01 0.1517647E-01 0.1545219E+00 -0.1929498E+00 -0.3842793E-01
122 -0.590166 -1.825007 2.835302 0.1156470E+00 0.4947785E+00 0.7567640E+00 0.3823196E+01 0.1644542E-01 0.1612812E+00 -0.1988678E+00 -0.3758659E-01
124 0.590550 1.860352 2.853750 0.1247757E+00 0.5336247E+00 0.8883767E+00 0.4023405E+01 0.1465685E-01 0.1783953E+00 -0.2233844E+00 -0.4498913E-01
125 -0.465580 -0.464413 -0.472125 0.1809575E+00 0.4776162E+00 0.1237536E+01 0.8352732E+01 0.4479225E-02 0.2458277E+00 -0.3722513E+00 -0.1264237E+00
127 -0.469109 0.478899 0.480320 0.1831366E+00 0.4875789E+00 0.1277530E+01 0.8346933E+01 0.4754694E-02 0.2508377E+00 -0.3797806E+00 -0.1289429E+00
129 0.553478 -2.800069 -1.810737 0.1423605E+00 0.5868750E+00 0.1110680E+01 0.4557396E+01 0.1291181E-01 0.2092551E+00 -0.2717914E+00 -0.6253633E-01
130 0.071514 -3.227504 -3.222637 0.2294682E+00 0.8441607E+00 0.2830048E+01 0.7020892E+01 0.3441989E-02 0.3876418E+00 -0.5642435E+00 -0.1766016E+00
135 -0.058218 -3.268155 3.274443 0.2049952E+00 0.7720951E+00 0.2263473E+01 0.6360852E+01 0.5075081E-02 0.3333151E+00 -0.4736065E+00 -0.1402914E+00
136 0.874100 -3.050056 2.003218 0.1121921E+00 0.4561919E+00 0.6729198E+00 0.3942177E+01 0.9040618E-02 0.1509649E+00 -0.1878818E+00 -0.3691690E-01
137 0.559407 -1.840674 -2.807555 0.1537372E+00 0.6395655E+00 0.1323166E+01 0.4753642E+01 0.1115090E-01 0.2332719E+00 -0.3066525E+00 -0.7338058E-01
138 0.532678 -1.751172 1.756605 0.4091292E-01 0.1748202E+00 0.7262411E-01 0.1914796E+01 0.1671888E-01 0.4308440E-01 -0.4246376E-01 0.6206416E-03
139 0.881843 -2.036122 3.066386 0.1213042E+00 0.4964394E+00 0.7950077E+00 0.4126101E+01 0.1043738E-01 0.1680882E+00 -0.2120665E+00 -0.4397834E-01
141 0.872887 2.021167 -3.076649 0.1197255E+00 0.4898158E+00 0.7732444E+00 0.4091586E+01 0.5077886E-02 0.1651411E+00 -0.2078283E+00 -0.4268717E-01
142 0.537913 1.756700 -1.750779 0.4143688E-01 0.1773560E+00 0.7495223E-01 0.1927876E+01 0.1506491E-01 0.4380602E-01 -0.4327303E-01 0.5329846E-03
143 0.889244 3.044471 -2.017861 0.1168170E+00 0.4738710E+00 0.7319853E+00 0.4059409E+01 0.1708627E-01 0.1591300E+00 -0.1997923E+00 -0.4066226E-01
144 0.587130 2.841509 1.823481 0.1122851E+00 0.4806134E+00 0.7099404E+00 0.3747035E+01 0.1683308E-01 0.1551387E+00 -0.1901240E+00 -0.3498535E-01
145 1.845847 0.594006 2.861802 0.1352104E+00 0.5676503E+00 0.1040000E+01 0.4323969E+01 0.1667213E-01 0.1968793E+00 -0.2518461E+00 -0.5496674E-01
146 -0.056160 3.264342 -3.274283 0.2047894E+00 0.7720587E+00 0.2260122E+01 0.6350508E+01 0.5157936E-02 0.3329667E+00 -0.4729186E+00 -0.1399520E+00
147 0.054872 3.273289 3.270256 0.2054634E+00 0.7739343E+00 0.2275313E+01 0.6369907E+01 0.5205653E-02 0.3344011E+00 -0.4753187E+00 -0.1409176E+00
148 0.481514 -0.471567 0.478128 0.1824647E+00 0.4856109E+00 0.1267239E+01 0.8329575E+01 0.4190546E-02 0.2494740E+00 -0.3775453E+00 -0.1280713E+00
149 0.482490 0.485473 -0.468410 0.1826224E+00 0.4866844E+00 0.1271327E+01 0.8323179E+01 0.4188100E-02 0.2498958E+00 -0.3781205E+00 -0.1282247E+00
152 1.818773 -0.576378 -2.823750 0.1117528E+00 0.4808916E+00 0.7086418E+00 0.3715326E+01 0.1772676E-01 0.1545931E+00 -0.1889634E+00 -0.3437024E-01
157 1.746716 0.553453 -1.749951 0.4228793E-01 0.1811212E+00 0.7859137E-01 0.1952861E+01 0.1743179E-01 0.4492456E-01 -0.4456881E-01 0.3557482E-03
158 2.032494 -0.876249 3.073137 0.1314154E+00 0.5276805E+00 0.9325524E+00 0.4435940E+01 0.9933863E-02 0.1854784E+00 -0.2390366E+00 -0.5355825E-01
159 2.038646 3.036624 -0.852128 0.1408999E+00 0.5493980E+00 0.1027662E+01 0.4785314E+01 0.2662522E-01 0.2011098E+00 -0.2648700E+00 -0.6376025E-01
160 2.023971 0.875884 -3.078352 0.1344152E+00 0.5417625E+00 0.9812944E+00 0.4486266E+01 0.1474321E-01 0.1915642E+00 -0.2476878E+00 -0.5612357E-01
161 2.026127 -3.038763 0.845216 0.1469039E+00 0.5771723E+00 0.1132913E+01 0.4883113E+01 0.3378884E-01 0.2136286E+00 -0.2829642E+00 -0.6933554E-01
162 2.815271 0.581035 1.819271 0.1077293E+00 0.4664433E+00 0.6559603E+00 0.3603328E+01 0.1659718E-01 0.1477717E+00 -0.1789326E+00 -0.3116089E-01
164 2.966166 -0.000635 -0.023881 0.5264462E-02 0.2049628E-01 0.5752710E-03 0.5356259E+00 0.3446349E+01 0.3873477E-02 -0.2622884E-02 0.1250592E-02
165 2.799776 -1.842697 -0.554817 0.1553213E+00 0.6412341E+00 0.1345864E+01 0.4822973E+01 0.1040704E-01 0.2357330E+00 -0.3111574E+00 -0.7542443E-01
166 3.049433 -2.036016 0.844883 0.1603208E+00 0.6170470E+00 0.1353688E+01 0.5283778E+01 0.3397233E-01 0.2386887E+00 -0.3231156E+00 -0.8442690E-01
167 2.801164 -0.577870 -1.826845 0.1096745E+00 0.4775607E+00 0.6872760E+00 0.3625998E+01 0.1373584E-01 0.1517449E+00 -0.1840996E+00 -0.3235470E-01
168 3.040345 -0.886168 2.006286 0.9977383E-01 0.4145459E+00 0.5302033E+00 0.3567809E+01 0.8843873E-02 0.1307168E+00 -0.1577972E+00 -0.2708037E-01
169 3.247196 3.237972 0.077464 0.2281526E+00 0.8375841E+00 0.2789741E+01 0.7008534E+01 0.1404812E-02 0.3841905E+00 -0.5589850E+00 -0.1747945E+00
170 1.751892 1.755326 -0.528603 0.4467004E-01 0.1795041E+00 0.7730774E-01 0.2158901E+01 0.1540227E-01 0.4606450E-01 -0.4725298E-01 -0.1188476E-02
171 3.222613 -3.240650 -0.086081 0.2287710E+00 0.8414787E+00 0.2810131E+01 0.7007635E+01 0.3055883E-02 0.3859455E+00 -0.5615212E+00 -0.1755758E+00
172 2.819851 1.835734 0.549191 0.1553722E+00 0.6368347E+00 0.1336313E+01 0.4858946E+01 0.1057505E-01 0.2350702E+00 -0.3109317E+00 -0.7586151E-01
173 3.282819 0.062848 3.247993 0.2044098E+00 0.7710486E+00 0.2251350E+01 0.6339195E+01 0.2520124E-02 0.3321676E+00 -0.4715730E+00 -0.1394054E+00
174 3.268922 -0.062688 -3.248303 0.2051139E+00 0.7752499E+00 0.2271631E+01 0.6341082E+01 0.3096228E-02 0.3340385E+00 -0.4742644E+00 -0.1402260E+00
175 -1.850473 -0.560163 2.827284 0.1468567E+00 0.6058375E+00 0.1187773E+01 0.4649573E+01 0.1129769E-01 0.2183432E+00 -0.2852270E+00 -0.6688379E-01
176 -2.005050 -0.857903 -3.007851 0.1199721E+00 0.4689147E+00 0.7251522E+00 0.4288644E+01 0.2976180E-01 0.1619445E+00 -0.2066603E+00 -0.4471578E-01
177 -3.224010 0.064240 -3.245752 0.2284289E+00 0.8386094E+00 0.2796781E+01 0.7014101E+01 0.2998820E-02 0.3848553E+00 -0.5600583E+00 -0.1752030E+00
178 -3.248242 -0.070063 3.246457 0.2285076E+00 0.8369347E+00 0.2794488E+01 0.7032168E+01 0.1380246E-02 0.3847168E+00 -0.5602000E+00 -0.1754832E+00
179 1.811514 -2.800412 -0.556350 0.1249154E+00 0.5174510E+00 0.8397249E+00 0.4156907E+01 0.1023530E-01 0.1758667E+00 -0.2223706E+00 -0.4650390E-01
180 1.846613 2.832301 0.561974 0.1504604E+00 0.6192262E+00 0.1250007E+01 0.4736607E+01 0.1185353E-01 0.2254140E+00 -0.2960214E+00 -0.7060744E-01
181 3.044247 2.031317 -0.848146 0.1390013E+00 0.5399014E+00 0.9955743E+00 0.4760617E+01 0.2167185E-01 0.1970779E+00 -0.2591805E+00 -0.6210255E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.948047 -1.959581 -1.938743 0.1191190E-01 0.5385003E-01 0.1291133E-02 0.7950527E+00 -0.8488383E+00 0.1075890E-01 -0.8055303E-02 0.2703602E-02
62 -1.121796 -1.142168 1.124211 0.4728009E-02 0.1753907E-01 0.1126068E-03 0.5232837E+00 -0.3300290E-01 0.3305591E-02 -0.2226415E-02 0.1079176E-02
78 -1.978473 1.992980 1.974823 0.1149256E-01 0.4891328E-01 0.1130191E-02 0.8245447E+00 -0.9328769E+00 0.9832680E-02 -0.7437040E-02 0.2395641E-02
89 -0.025270 -2.339896 0.032865 0.4330553E-02 0.1732218E-01 0.1329798E-03 0.4577021E+00 -0.2864978E+00 0.3217380E-02 -0.2104215E-02 0.1113165E-02
93 -2.358637 0.017049 0.002958 0.4179960E-02 0.1679498E-01 0.1268099E-03 0.4450279E+00 -0.2941058E+00 0.3110590E-02 -0.2022434E-02 0.1088155E-02
100 -1.139059 1.137678 -1.115921 0.4738452E-02 0.1764398E-01 0.1139892E-03 0.5220883E+00 -0.1492838E+00 0.3324485E-02 -0.2237975E-02 0.1086510E-02
105 -0.020838 2.385480 -0.005274 0.4121210E-02 0.1627503E-01 0.1223637E-03 0.4485380E+00 -0.2310656E+00 0.3016670E-02 -0.1964583E-02 0.1052087E-02
109 0.031667 0.014674 -2.333819 0.4399542E-02 0.1772591E-01 0.1393781E-03 0.4592161E+00 -0.3168108E+00 0.3293486E-02 -0.2155495E-02 0.1137992E-02
112 0.017690 0.011629 2.383988 0.4098678E-02 0.1616430E-01 0.1202544E-03 0.4475030E+00 -0.2308407E+00 0.2995449E-02 -0.1949823E-02 0.1045626E-02
120 1.117045 1.138454 1.153334 0.4834331E-02 0.1796644E-01 0.1178221E-03 0.5301251E+00 -0.6350143E-01 0.3391260E-02 -0.2290909E-02 0.1100351E-02
123 1.114559 -1.111887 -1.130185 0.4950531E-02 0.1907024E-01 0.1328686E-03 0.5196089E+00 -0.1467222E+00 0.3591251E-02 -0.2414942E-02 0.1176309E-02
155 2.339217 -0.007454 -0.005712 0.4452763E-02 0.1801093E-01 0.1497165E-03 0.4610979E+00 -0.2966583E+00 0.3347854E-02 -0.2192977E-02 0.1154877E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 138 1 13 2.439591 2.441594 27
2 122 1 24 2.011580 2.011863 27
3 115 1 26 1.984444 1.984608 24
4 139 1 33 2.004735 2.005029 27
5 136 1 39 2.034350 2.034606 25
6 135 1 41 1.803848 1.803851 23
7 95 2 14 2.406020 2.407892 30
8 137 2 21 1.906570 1.906919 25
9 129 2 28 1.935936 1.936399 25
10 107 2 36 1.942593 1.943135 27
11 113 2 37 1.935158 1.935666 28
12 130 2 42 1.760335 1.760346 22
13 142 3 15 2.434221 2.436198 27
14 116 3 23 2.027748 2.027960 27
15 97 3 25 1.978827 1.978995 26
16 141 3 34 2.009938 2.010235 24
17 143 3 40 2.018649 2.018925 28
18 146 3 43 1.804210 1.804214 23
19 117 4 16 2.438319 2.440316 30
20 124 4 22 1.984139 1.984299 25
21 144 4 27 2.023058 2.023274 27
22 121 4 35 2.027239 2.027503 25
23 108 4 38 2.007632 2.007938 27
24 147 4 44 1.802969 1.802972 23
25 79 5 13 2.407729 2.409628 27
26 165 5 18 1.903158 1.903510 30
27 179 5 28 1.987126 1.987547 25
28 166 5 29 1.900248 1.900652 26
29 161 5 39 1.934057 1.934588 28
30 171 5 45 1.761541 1.761551 23
31 170 6 15 2.412274 2.413834 27
32 172 6 20 1.903537 1.903864 27
33 180 6 27 1.915611 1.915950 26
34 181 6 31 1.956963 1.957456 25
35 159 6 40 1.951308 1.951824 27
36 169 6 46 1.762651 1.762662 23
37 70 7 16 2.442873 2.444900 27
38 71 7 19 2.070852 2.071041 27
39 69 7 25 1.961112 1.961305 26
40 72 7 32 2.044754 2.045035 24
41 96 7 38 1.966525 1.966785 29
42 80 7 47 1.804403 1.804410 23
43 94 8 14 2.444538 2.446551 31
44 76 8 17 2.003999 2.004284 24
45 104 8 26 1.952065 1.952259 29
46 75 8 30 2.045222 2.045489 25
47 59 8 37 2.028175 2.028427 25
48 64 8 48 1.803291 1.803298 23
49 55 9 14 2.416867 2.418424 27
50 66 9 19 1.879012 1.879292 27
51 98 9 23 1.909358 1.909713 28
52 61 9 30 1.928096 1.928596 25
53 176 9 36 2.014476 2.015026 24
54 177 9 49 1.762169 1.762182 23
55 99 10 16 2.427091 2.428710 29
56 87 10 17 1.927051 1.927400 27
57 175 10 24 1.925121 1.925477 24
58 67 10 32 1.928722 1.929210 24
59 102 10 35 1.940380 1.940883 28
60 178 10 50 1.762087 1.762096 22
61 119 11 13 2.434253 2.436191 27
62 162 11 20 2.038995 2.039200 27
63 145 11 22 1.953734 1.953922 28
64 168 11 29 2.078874 2.079157 25
65 158 11 33 1.974215 1.974484 27
66 173 11 51 1.804921 1.804927 24
67 157 12 15 2.426437 2.428393 30
68 167 12 18 2.031528 2.031734 26
69 152 12 21 2.024533 2.024741 27
70 82 12 31 2.006798 2.007133 27
71 160 12 34 1.965046 1.965325 26
72 174 12 52 1.803490 1.803498 23
73 148 13 53 1.706865 1.706868 23
74 125 14 53 1.710955 1.710960 23
75 149 15 53 1.706424 1.706427 22
76 127 16 53 1.705415 1.705418 24
77 164 18 20 3.302997 3.306696 35
78 114 26 28 3.313940 3.323103 35

Timing

Factor
Cpu 237330.62
System 499.55
Elapsed 239380.80


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