GENERAL INFO

Title: /AsMoW As01Mo04W08O40-0H-iso-321878161
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115740
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo4O40W8
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: -3
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 0.04
Elapsed 2.58

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.08
System 0.05
Elapsed 1.44

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.03
Elapsed 1.05

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.05
Elapsed 2.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -393.4217 eV
Kinetic Energy 414.8454 eV
Coulomb (Steric+OrbInt) Energy -93.3541 eV
XC Energy -371.3604 eV
Solvation -10.3049 eV
Total Bonding Energy -453.5956 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000076008
Orthogonalized Fragments: 0.00055196763370
SCF: 0.00030581769000

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
1.54652847 1.33606847 0.56821920 2.12125018

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.65433203 3.77478897 3.93329504 0.99426571 -6.99766698 1.66006632

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.747817 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.404 41.588 227.300 318.293
Internal Energy (kcal.mol-1): 0.889 0.889 123.766 125.544
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.648 228.610
G (kJ.mol-1 // kcal.mol-1) -43634.6 // -10428.9

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.126653 -2.522702 2.619566
Mo 0.079706 2.517324 -2.610956
Mo 2.521370 2.632043 -0.143496
Mo 2.613958 -0.075034 2.503425
W -0.112938 -2.528758 -2.573544
W -0.104270 2.513239 2.583835
W 2.513989 -2.587398 0.124179
W -2.516667 2.574115 0.105087
W -2.514330 -2.582480 -0.087973
W -2.594596 -0.131371 -2.530556
W -2.582518 0.105550 2.527398
W 2.570918 0.105597 -2.505341
O 0.989539 -0.985585 0.971047
O -0.980284 -0.977219 -0.978133
O 0.978566 0.977234 -0.988544
O -0.969425 0.968421 0.978428
O -3.014028 -1.155534 1.136543
O 2.994141 -1.159999 -1.126975
O -2.980598 1.166576 -1.156856
O 3.022089 1.165214 1.156144
O 1.150598 -1.127359 -2.993811
O 1.149740 1.127454 3.012849
O -1.175472 1.152081 -3.027180
O -1.185019 -1.153990 3.004336
O -1.130554 3.006533 -1.155794
O -1.151028 -2.999871 1.150077
O 1.159525 2.988443 1.179225
O 1.139326 -2.999380 -1.169754
O 3.409915 -1.554536 1.520625
O -3.416240 -1.520463 -1.507133
O 3.419331 1.524894 -1.492975
O -3.406338 1.523451 1.494026
O 1.519959 -1.523538 3.417387
O 1.540852 1.524188 -3.402544
O -1.530791 1.496386 3.412084
O -1.521087 -1.489256 -3.422022
O -1.513637 -3.404044 -1.542247
O -1.489829 3.403577 1.522795
O 1.492691 -3.434112 1.514906
O 1.513715 3.437577 -1.528126
O -0.209440 -3.722070 3.797032
O 0.210584 -3.712157 -3.784257
O -0.226287 3.719819 -3.792522
O 0.212007 3.704919 3.789109
O 3.707419 -3.788529 -0.204283
O 3.716663 3.812491 0.194606
O -3.706908 3.779926 -0.212268
O -3.712843 -3.784044 0.218579
O -3.798191 0.194151 -3.720557
O -3.792507 -0.206101 3.714701
O 3.792331 0.221547 3.713044
O 3.774085 -0.212884 -3.699669
As 0.016053 -0.004936 -0.003419

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,-1 80
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.126653 -2.522702 2.619566 0.1240648E+06
2 0.079706 2.517324 -2.610956 0.1240648E+06
3 2.521370 2.632043 -0.143496 0.1240648E+06
4 2.613958 -0.075034 2.503425 0.1240647E+06
5 -0.112938 -2.528758 -2.573544 0.4361414E+07
6 -0.104270 2.513239 2.583835 0.4361414E+07
7 2.513989 -2.587398 0.124179 0.4361414E+07
8 -2.516667 2.574115 0.105087 0.4361414E+07
9 -2.514330 -2.582480 -0.087973 0.4361414E+07
10 -2.594596 -0.131371 -2.530556 0.4361414E+07
11 -2.582518 0.105550 2.527398 0.4361414E+07
12 2.570918 0.105597 -2.505341 0.4361414E+07
13 0.989539 -0.985585 0.971047 0.3190343E+03
14 -0.980284 -0.977219 -0.978133 0.3190107E+03
15 0.978566 0.977234 -0.988544 0.3190320E+03
16 -0.969425 0.968421 0.978428 0.3190120E+03
17 -3.014028 -1.155534 1.136543 0.3188744E+03
18 2.994141 -1.159999 -1.126975 0.3188758E+03
19 -2.980598 1.166576 -1.156856 0.3188728E+03
20 3.022089 1.165214 1.156144 0.3190455E+03
21 1.150598 -1.127359 -2.993811 0.3188729E+03
22 1.149740 1.127454 3.012849 0.3189438E+03
23 -1.175472 1.152081 -3.027180 0.3189654E+03
24 -1.185019 -1.153990 3.004336 0.3189410E+03
25 -1.130554 3.006533 -1.155794 0.3189430E+03
26 -1.151028 -2.999871 1.150077 0.3189463E+03
27 1.159525 2.988443 1.179225 0.3189471E+03
28 1.139326 -2.999380 -1.169754 0.3188709E+03
29 3.409915 -1.554536 1.520625 0.3190549E+03
30 -3.416240 -1.520463 -1.507133 0.3189863E+03
31 3.419331 1.524894 -1.492975 0.3190528E+03
32 -3.406338 1.523451 1.494026 0.3189799E+03
33 1.519959 -1.523538 3.417387 0.3191397E+03
34 1.540852 1.524188 -3.402544 0.3190633E+03
35 -1.530791 1.496386 3.412084 0.3189798E+03
36 -1.521087 -1.489256 -3.422022 0.3189787E+03
37 -1.513637 -3.404044 -1.542247 0.3189777E+03
38 -1.489829 3.403577 1.522795 0.3189809E+03
39 1.492691 -3.434112 1.514906 0.3190490E+03
40 1.513715 3.437577 -1.528126 0.3191358E+03
41 -0.209440 -3.722070 3.797032 0.3195504E+03
42 0.210584 -3.712157 -3.784257 0.3194053E+03
43 -0.226287 3.719819 -3.792522 0.3195549E+03
44 0.212007 3.704919 3.789109 0.3194038E+03
45 3.707419 -3.788529 -0.204283 0.3194053E+03
46 3.716663 3.812491 0.194606 0.3195542E+03
47 -3.706908 3.779926 -0.212268 0.3194047E+03
48 -3.712843 -3.784044 0.218579 0.3194004E+03
49 -3.798191 0.194151 -3.720557 0.3194064E+03
50 -3.792507 -0.206101 3.714701 0.3194054E+03
51 3.792331 0.221547 3.713044 0.3195490E+03
52 3.774085 -0.212884 -3.699669 0.3194047E+03
53 0.016053 -0.004936 -0.003419 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.650676 0.532968 -0.531101 0.8906905E-02 0.3492201E-01 0.9765383E-03 0.7551942E+00 -0.1449909E+01 0.6919206E-02 -0.5107909E-02 0.1811297E-02
55 -2.886712 -0.149449 -0.161205 0.5406644E-02 0.2223381E-01 0.5631751E-03 0.5161932E+00 -0.3093375E+01 0.4183840E-02 -0.2809229E-02 0.1374611E-02
56 0.204248 2.889773 -0.183543 0.5229649E-02 0.2172420E-01 0.4962937E-03 0.4997932E+00 -0.2173180E+01 0.4073100E-02 -0.2715150E-02 0.1357950E-02
58 -2.886574 0.160021 0.145362 0.5402458E-02 0.2224999E-01 0.5611863E-03 0.5151524E+00 -0.2978773E+01 0.4185920E-02 -0.2809344E-02 0.1376577E-02
64 -1.233985 -2.168788 -1.228154 0.2931831E-01 0.1205249E+00 0.2141892E-01 0.1593804E+01 -0.9562082E+01 0.2809135E-01 -0.2605148E-01 0.2039866E-02
65 -1.664341 -0.531230 0.527471 0.8801757E-02 0.3448489E-01 0.9422899E-03 0.7497790E+00 -0.1438067E+01 0.6824816E-02 -0.5028411E-02 0.1796405E-02
70 -1.725945 1.752535 -1.758869 0.1225895E-01 0.6193810E-01 0.2547990E-02 0.7251210E+00 -0.1243073E+01 0.1219438E-01 -0.8904226E-02 0.3290149E-02
71 -2.171945 -1.314642 -1.140833 0.2897135E-01 0.1175899E+00 0.1983019E-01 0.1601490E+01 -0.6016092E+01 0.2744495E-01 -0.2549242E-01 0.1952531E-02
73 -1.268135 1.176291 2.170217 0.2903188E-01 0.1189683E+00 0.2071411E-01 0.1588451E+01 -0.8284803E+01 0.2770202E-01 -0.2566197E-01 0.2040055E-02
74 -0.516239 -1.665781 0.539180 0.8857807E-02 0.3440515E-01 0.9679497E-03 0.7595097E+00 -0.1474552E+01 0.6822986E-02 -0.5044683E-02 0.1778302E-02
77 -1.250085 -1.201677 -2.174368 0.2906177E-01 0.1191078E+00 0.2078334E-01 0.1589314E+01 -0.8462906E+01 0.2773879E-01 -0.2570063E-01 0.2038162E-02
78 0.187892 -0.213742 2.905013 0.5257430E-02 0.2188759E-01 0.4955502E-03 0.5004619E+00 -0.2055248E+01 0.4104344E-02 -0.2736791E-02 0.1367553E-02
80 -0.168484 -0.141344 -2.904146 0.5430516E-02 0.2229869E-01 0.5670716E-03 0.5184843E+00 -0.3061126E+01 0.4198178E-02 -0.2821684E-02 0.1376494E-02
82 1.659178 -0.531273 -0.536412 0.9375647E-02 0.3620673E-01 0.1071741E-02 0.7934009E+00 -0.1474770E+01 0.7231389E-02 -0.5411098E-02 0.1820292E-02
84 -0.539232 0.531409 -1.683310 0.8510027E-02 0.3308140E-01 0.8793116E-03 0.7388917E+00 -0.1453787E+01 0.6532050E-02 -0.4793748E-02 0.1738301E-02
85 -2.163256 1.244914 1.199546 0.2902894E-01 0.1193128E+00 0.2094927E-01 0.1583597E+01 -0.9325609E+01 0.2775811E-01 -0.2568802E-01 0.2070090E-02
89 -1.748160 -1.746258 1.742180 0.1222379E-01 0.6164675E-01 0.2531510E-02 0.7250690E+00 -0.1254435E+01 0.1213688E-01 -0.8862074E-02 0.3274806E-02
93 -0.521874 -0.554729 1.666984 0.8570974E-02 0.3326508E-01 0.8967578E-03 0.7436039E+00 -0.1463719E+01 0.6574848E-02 -0.4833426E-02 0.1741421E-02
94 -0.521858 1.661739 -0.534304 0.8822530E-02 0.3427223E-01 0.9508157E-03 0.7574014E+00 -0.1462677E+01 0.6793614E-02 -0.5019172E-02 0.1774443E-02
96 -1.188461 2.161638 1.255055 0.2920340E-01 0.1201236E+00 0.2123929E-01 0.1588695E+01 -0.9286404E+01 0.2797225E-01 -0.2591361E-01 0.2058641E-02
97 0.531828 -1.660109 -0.544819 0.9083471E-02 0.3520935E-01 0.1005025E-02 0.7739417E+00 -0.1464250E+01 0.7003641E-02 -0.5204944E-02 0.1798696E-02
98 -0.136230 -2.885169 -0.141636 0.5471366E-02 0.2229973E-01 0.6000425E-03 0.5249764E+00 -0.5337435E+01 0.4204407E-02 -0.2833880E-02 0.1370526E-02
103 0.546032 0.514290 1.664041 0.8877646E-02 0.3443126E-01 0.9633681E-03 0.7617690E+00 -0.1467020E+01 0.6831404E-02 -0.5054994E-02 0.1776410E-02
109 0.180643 -2.893507 0.184674 0.5381840E-02 0.2226706E-01 0.5206857E-03 0.5114875E+00 -0.2160054E+01 0.4185732E-02 -0.2804698E-02 0.1381033E-02
111 1.408076 -1.067492 2.167062 0.2677813E-01 0.1071093E+00 0.1533051E-01 0.1542007E+01 -0.3544764E+01 0.2473335E-01 -0.2268938E-01 0.2043969E-02
117 0.523380 -0.537371 -1.655763 0.9298893E-02 0.3607720E-01 0.1056928E-02 0.7854148E+00 -0.1466284E+01 0.7193516E-02 -0.5367731E-02 0.1825785E-02
125 0.174794 0.201588 -2.892260 0.5390078E-02 0.2241717E-01 0.5402082E-03 0.5093591E+00 -0.2349434E+01 0.4211962E-02 -0.2819630E-02 0.1392331E-02
126 0.552091 1.656671 0.529662 0.8743715E-02 0.3390496E-01 0.9410871E-03 0.7542407E+00 -0.1475738E+01 0.6716347E-02 -0.4956455E-02 0.1759892E-02
127 1.059658 -2.172704 1.402911 0.2766586E-01 0.1110416E+00 0.1598868E-01 0.1570487E+01 -0.3096703E+01 0.2577317E-01 -0.2378592E-01 0.1987244E-02
128 1.735367 -1.734388 -1.736111 0.1236832E-01 0.6249302E-01 0.2590688E-02 0.7294009E+00 -0.1242106E+01 0.1231477E-01 -0.9006291E-02 0.3308482E-02
133 1.683967 0.549526 0.522804 0.8571650E-02 0.3289024E-01 0.8987913E-03 0.7521772E+00 -0.1494004E+01 0.6512511E-02 -0.4802461E-02 0.1710050E-02
141 2.889328 -0.171070 0.188434 0.5383338E-02 0.2225864E-01 0.5510527E-03 0.5119183E+00 -0.2749455E+01 0.4184548E-02 -0.2804437E-02 0.1380111E-02
142 1.758690 1.729656 1.752768 0.1205841E-01 0.6059127E-01 0.2446402E-02 0.7211399E+00 -0.1253312E+01 0.1191916E-01 -0.8690505E-02 0.3228657E-02
145 1.083875 2.179724 -1.387493 0.2645877E-01 0.1059260E+00 0.1532511E-01 0.1528363E+01 -0.4053630E+01 0.2439990E-01 -0.2231829E-01 0.2081612E-02
150 2.176802 -1.092581 1.366502 0.2832638E-01 0.1147231E+00 0.1783648E-01 0.1581056E+01 -0.3847374E+01 0.2667818E-01 -0.2467557E-01 0.2002606E-02
157 2.162374 1.406067 -1.064690 0.2800310E-01 0.1128117E+00 0.1675946E-01 0.1577378E+01 -0.3307077E+01 0.2621640E-01 -0.2422987E-01 0.1986530E-02
162 2.902199 0.192366 -0.165499 0.5349419E-02 0.2207663E-01 0.5227179E-03 0.5107301E+00 -0.2309303E+01 0.4149238E-02 -0.2779319E-02 0.1369919E-02
164 1.087149 1.369298 -2.171927 0.2864945E-01 0.1166794E+00 0.1865469E-01 0.1584210E+01 -0.4138265E+01 0.2714843E-01 -0.2512701E-01 0.2021422E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -3.014213 -0.871875 -1.973520 0.1547755E+00 0.6100528E+00 0.1284965E+01 0.5039834E+01 0.4850236E-01 0.2297823E+00 -0.3070515E+00 -0.7726913E-01
59 -3.237839 -0.062622 3.170501 0.2531950E+00 0.9187418E+00 0.3453074E+01 0.7600549E+01 0.1268061E-02 0.4440796E+00 -0.6584737E+00 -0.2143941E+00
60 -2.011080 0.843795 2.978859 0.1384533E+00 0.5459073E+00 0.1008400E+01 0.4677349E+01 0.3155411E-01 0.1973762E+00 -0.2582755E+00 -0.6089935E-01
61 -3.246417 0.044328 -3.175081 0.2532096E+00 0.9197154E+00 0.3455862E+01 0.7593230E+01 0.1413062E-02 0.4442697E+00 -0.6586105E+00 -0.2143408E+00
63 -2.795381 -0.566875 1.783513 0.1444151E+00 0.6087401E+00 0.1176737E+01 0.4499893E+01 0.9843842E-02 0.2155927E+00 -0.2790004E+00 -0.6340771E-01
66 -3.163456 -3.233225 0.077354 0.2525626E+00 0.9174872E+00 0.3437209E+01 0.7579285E+01 0.2672794E-02 0.4426602E+00 -0.6559487E+00 -0.2132885E+00
67 -1.710736 -1.742061 -0.524838 0.4719698E-01 0.1923207E+00 0.8922177E-01 0.2208568E+01 0.1133024E-01 0.4975150E-01 -0.5142283E-01 -0.1671333E-02
68 -2.891076 0.000987 -0.012604 0.5431230E-02 0.2181680E-01 0.6486686E-03 0.5300526E+00 0.3534995E+01 0.4117970E-02 -0.2781738E-02 0.1336231E-02
69 -2.783462 0.560079 -1.796189 0.1433846E+00 0.6055187E+00 0.1161175E+01 0.4470158E+01 0.1040409E-01 0.2137016E+00 -0.2760236E+00 -0.6232196E-01
72 -3.001800 0.859558 1.965725 0.1444502E+00 0.5702100E+00 0.1107435E+01 0.4805907E+01 0.3789619E-01 0.2092173E+00 -0.2758822E+00 -0.6666485E-01
75 -2.748223 1.821487 -0.564806 0.1372395E+00 0.5792362E+00 0.1057089E+01 0.4343997E+01 0.9436126E-02 0.2013810E+00 -0.2579530E+00 -0.5657198E-01
76 -2.970985 2.003151 0.842383 0.1383402E+00 0.5455107E+00 0.1006466E+01 0.4674379E+01 0.3110978E-01 0.1971653E+00 -0.2579529E+00 -0.6078760E-01
79 -1.971243 -2.999778 -0.861603 0.1413723E+00 0.5562332E+00 0.1053343E+01 0.4752950E+01 0.3691219E-01 0.2028617E+00 -0.2666652E+00 -0.6380343E-01
81 -1.836859 0.548582 -2.778218 0.1273473E+00 0.5332945E+00 0.8920007E+00 0.4165134E+01 0.1485854E-01 0.1814342E+00 -0.2295448E+00 -0.4811060E-01
83 -1.738052 0.527834 1.716123 0.4657830E-01 0.1901150E+00 0.8651989E-01 0.2185594E+01 0.1235538E-01 0.4899892E-01 -0.5046910E-01 -0.1470178E-02
86 -0.863050 1.960445 3.005572 0.1446334E+00 0.5706370E+00 0.1110127E+01 0.4812465E+01 0.3878802E-01 0.2095299E+00 -0.2764006E+00 -0.6687070E-01
91 -1.958419 2.996364 0.859119 0.1449592E+00 0.5711202E+00 0.1114118E+01 0.4826461E+01 0.3920773E-01 0.2100404E+00 -0.2773008E+00 -0.6726039E-01
92 -1.748690 -0.544556 -1.717999 0.4686544E-01 0.1918225E+00 0.8800528E-01 0.2188440E+01 0.1319411E-01 0.4946175E-01 -0.5096788E-01 -0.1506130E-02
95 -1.834525 -0.563880 2.764992 0.1394775E+00 0.5856264E+00 0.1088718E+01 0.4414002E+01 0.9257285E-02 0.2053109E+00 -0.2642152E+00 -0.5890431E-01
99 -1.782879 -2.788122 0.574606 0.1596107E+00 0.6690971E+00 0.1450039E+01 0.4836827E+01 0.1804679E-01 0.2463623E+00 -0.3254504E+00 -0.7908804E-01
100 -1.706033 1.733608 0.532681 0.4690172E-01 0.1912804E+00 0.8784067E-01 0.2197476E+01 0.1217261E-01 0.4939397E-01 -0.5096786E-01 -0.1573884E-02
102 -0.861611 -1.964072 -3.005459 0.1419856E+00 0.5601519E+00 0.1065959E+01 0.4753874E+01 0.3691006E-01 0.2043125E+00 -0.2685870E+00 -0.6427450E-01
104 -0.585628 1.792173 -2.811944 0.1448632E+00 0.6115619E+00 0.1167584E+01 0.4502318E+01 0.2409410E-01 0.2166539E+00 -0.2804174E+00 -0.6376344E-01
105 -0.527543 1.704078 1.743020 0.4739572E-01 0.1937237E+00 0.9036623E-01 0.2207982E+01 0.1175810E-01 0.5010972E-01 -0.5178852E-01 -0.1678793E-02
106 -0.856757 -2.975739 -2.012444 0.1414038E+00 0.5567023E+00 0.1054625E+01 0.4750710E+01 0.3475637E-01 0.2029809E+00 -0.2667862E+00 -0.6380529E-01
107 -0.063269 -2.890593 -0.066993 0.5474899E-02 0.2198742E-01 0.6481443E-03 0.5330065E+00 0.4974790E+01 0.4152879E-02 -0.2808904E-02 0.1343975E-02
108 -0.543610 -2.756643 1.841899 0.1120933E+00 0.4682872E+00 0.6626107E+00 0.3834721E+01 0.6497201E-02 0.1528708E+00 -0.1886698E+00 -0.3579901E-01
112 -1.774572 2.787021 -0.567448 0.1459121E+00 0.6114510E+00 0.1195999E+01 0.4557609E+01 0.1246036E-01 0.2180233E+00 -0.2831838E+00 -0.6516052E-01
113 -0.557344 2.758086 -1.838789 0.1269167E+00 0.5310026E+00 0.8695594E+00 0.4159565E+01 0.3905950E-02 0.1805313E+00 -0.2283119E+00 -0.4778062E-01
114 -0.839564 2.967704 2.007524 0.1371827E+00 0.5404253E+00 0.9869341E+00 0.4652752E+01 0.3074771E-01 0.1948402E+00 -0.2545742E+00 -0.5973393E-01
115 -0.537330 -1.716102 -1.738029 0.4765498E-01 0.1946160E+00 0.9137863E-01 0.2217933E+01 0.1131469E-01 0.5042122E-01 -0.5218844E-01 -0.1767216E-02
119 -0.458355 0.463661 0.469386 0.1859836E+00 0.5139315E+00 0.1377913E+01 0.8125167E+01 0.2476895E-03 0.2596461E+00 -0.3908092E+00 -0.1311632E+00
120 -0.463593 -0.472921 -0.472664 0.1853183E+00 0.5110227E+00 0.1362340E+01 0.8122758E+01 0.5441145E-03 0.2581252E+00 -0.3884947E+00 -0.1303695E+00
121 0.548420 -1.720770 1.759872 0.4246141E-01 0.1801599E+00 0.7479731E-01 0.1976723E+01 0.1344991E-01 0.4486524E-01 -0.4469051E-01 0.1747351E-03
122 0.559549 -1.779280 -2.780837 0.1420665E+00 0.5980353E+00 0.1133771E+01 0.4456964E+01 0.8570481E-02 0.2107318E+00 -0.2719548E+00 -0.6122297E-01
123 -0.052502 -3.164787 3.249408 0.2417747E+00 0.8623403E+00 0.3092755E+01 0.7498122E+01 0.1357166E-02 0.4131373E+00 -0.6106894E+00 -0.1975522E+00
124 0.061559 -3.169673 -3.229268 0.2531824E+00 0.9203316E+00 0.3456250E+01 0.7586791E+01 0.1170240E-02 0.4443204E+00 -0.6585579E+00 -0.2142375E+00
129 -0.083008 3.161193 -3.243118 0.2421969E+00 0.8637373E+00 0.3104544E+01 0.7507794E+01 0.2402453E-03 0.4141546E+00 -0.6123749E+00 -0.1982203E+00
130 0.066388 3.158648 3.236567 0.2528118E+00 0.9187626E+00 0.3445849E+01 0.7581214E+01 0.1612348E-02 0.4433494E+00 -0.6570082E+00 -0.2136588E+00
131 0.485446 -0.478149 0.465327 0.1890898E+00 0.5261955E+00 0.1433717E+01 0.8157918E+01 0.2190329E-02 0.2665601E+00 -0.4015713E+00 -0.1350112E+00
132 0.480068 0.467863 -0.478389 0.1887576E+00 0.5248176E+00 0.1427176E+01 0.8155407E+01 0.2741709E-02 0.2658071E+00 -0.4004099E+00 -0.1346027E+00
134 1.958753 -3.019556 0.865465 0.1507641E+00 0.5932046E+00 0.1213317E+01 0.4961031E+01 0.4878963E-01 0.2214886E+00 -0.2946760E+00 -0.7318740E-01
135 0.552920 -2.763282 -1.822751 0.1399324E+00 0.5893968E+00 0.1100044E+01 0.4409636E+01 0.8405548E-02 0.2065255E+00 -0.2657018E+00 -0.5917631E-01
136 0.843577 -2.982856 2.022546 0.1233346E+00 0.4789647E+00 0.7630060E+00 0.4396608E+01 0.3531481E-01 0.1675699E+00 -0.2153987E+00 -0.4782877E-01
137 0.520365 1.713186 -1.765289 0.4284770E-01 0.1807237E+00 0.7598533E-01 0.2000525E+01 0.2181470E-01 0.4518487E-01 -0.4518883E-01 -0.3954279E-05
139 0.565410 1.771319 2.794791 0.1479758E+00 0.6198271E+00 0.1232027E+01 0.4602499E+01 0.1325119E-01 0.2221693E+00 -0.2893817E+00 -0.6721247E-01
140 0.852414 1.980922 -3.006890 0.1371303E+00 0.5362421E+00 0.9674098E+00 0.4686063E+01 0.5625993E-01 0.1940764E+00 -0.2540922E+00 -0.6001583E-01
143 1.799678 2.800921 0.555770 0.1339801E+00 0.5643443E+00 0.9838584E+00 0.4283541E+01 0.1724098E-01 0.1947821E+00 -0.2484780E+00 -0.5369597E-01
144 0.831849 2.980531 -2.027670 0.1119368E+00 0.4351846E+00 0.6179357E+00 0.4116810E+01 0.2625832E-01 0.1471796E+00 -0.1855631E+00 -0.3838347E-01
146 0.566301 2.750366 1.832192 0.1368095E+00 0.5747497E+00 0.1045195E+01 0.4355067E+01 0.1067693E-01 0.2000864E+00 -0.2564853E+00 -0.5639892E-01
147 0.865219 -1.982070 3.021515 0.1534196E+00 0.5987907E+00 0.1234657E+01 0.5059873E+01 0.7056290E-01 0.2260403E+00 -0.3023829E+00 -0.7634264E-01
148 1.735959 0.530907 -1.708955 0.5021842E-01 0.2054988E+00 0.1039903E+00 0.2292146E+01 0.1122656E-01 0.5387617E-01 -0.5637766E-01 -0.2501487E-02
149 1.713951 -1.747258 0.536481 0.4981080E-01 0.2044520E+00 0.1024053E+00 0.2272799E+01 0.1192135E-01 0.5343693E-01 -0.5576086E-01 -0.2323927E-02
151 2.011239 0.856883 -2.963729 0.1341343E+00 0.5254788E+00 0.9376424E+00 0.4609186E+01 0.2893477E-01 0.1884977E+00 -0.2456257E+00 -0.5712799E-01
153 1.837134 0.557073 2.755466 0.1247066E+00 0.5204401E+00 0.8359750E+00 0.4121526E+01 0.1583393E-02 0.1761153E+00 -0.2221206E+00 -0.4600531E-01
154 1.717385 1.768559 -0.555880 0.4233950E-01 0.1794931E+00 0.7420545E-01 0.1974580E+01 0.9240264E-02 0.4468317E-01 -0.4449306E-01 0.1901118E-03
155 1.778908 -2.790213 -0.564664 0.1421853E+00 0.6009831E+00 0.1141795E+01 0.4441286E+01 0.8966494E-02 0.2113779E+00 -0.2725101E+00 -0.6113215E-01
156 1.976501 3.038275 -0.877303 0.1527319E+00 0.5964827E+00 0.1223939E+01 0.5041559E+01 0.6932107E-01 0.2247139E+00 -0.3003071E+00 -0.7559323E-01
158 1.811496 -0.550052 -2.749324 0.1385805E+00 0.5832660E+00 0.1075446E+01 0.4384467E+01 0.7349728E-02 0.2037656E+00 -0.2617147E+00 -0.5794910E-01
159 2.025004 -0.834062 2.963077 0.1085382E+00 0.4206811E+00 0.5753856E+00 0.4045426E+01 0.2298398E-01 0.1410233E+00 -0.1768763E+00 -0.3585300E-01
160 2.779955 -0.569086 -1.767433 0.1473801E+00 0.6220602E+00 0.1231154E+01 0.4555249E+01 0.9642555E-02 0.2217450E+00 -0.2879750E+00 -0.6622996E-01
161 1.767243 -0.521467 1.703516 0.4283851E-01 0.1801913E+00 0.7574411E-01 0.2005718E+01 0.1450673E-01 0.4509076E-01 -0.4513369E-01 -0.4293058E-04
163 3.003079 0.861168 -1.955480 0.1445405E+00 0.5683661E+00 0.1106753E+01 0.4826523E+01 0.4249201E-01 0.2090290E+00 -0.2759665E+00 -0.6693750E-01
165 2.767236 1.855887 0.537373 0.1074326E+00 0.4451036E+00 0.5999068E+00 0.3758769E+01 0.9374160E-02 0.1438940E+00 -0.1765121E+00 -0.3261810E-01
166 2.753353 -1.825074 -0.540207 0.1335153E+00 0.5616465E+00 0.9918368E+00 0.4279256E+01 0.8692136E-02 0.1937506E+00 -0.2470897E+00 -0.5333901E-01
167 2.972621 -2.025304 0.864151 0.1391637E+00 0.5458348E+00 0.1017463E+01 0.4718042E+01 0.3382974E-01 0.1982755E+00 -0.2600922E+00 -0.6181676E-01
168 3.161250 3.263480 0.036885 0.2420140E+00 0.8634683E+00 0.3099961E+01 0.7500685E+01 0.8639728E-03 0.4137699E+00 -0.6116727E+00 -0.1979028E+00
169 2.901457 -0.013923 0.034676 0.5415167E-02 0.2169785E-01 0.6514004E-03 0.5303340E+00 0.2535303E+01 0.4095772E-02 -0.2767080E-02 0.1328691E-02
170 3.011737 -0.857364 1.973341 0.1335764E+00 0.5212928E+00 0.9125384E+00 0.4614038E+01 0.5177089E-01 0.1871015E+00 -0.2438798E+00 -0.5677831E-01
171 3.222316 -0.066023 -3.152089 0.2522330E+00 0.9223618E+00 0.3445745E+01 0.7522835E+01 0.1290478E-02 0.4428426E+00 -0.6550948E+00 -0.2122522E+00
172 3.244413 0.082609 3.151083 0.2414788E+00 0.8615955E+00 0.3085471E+01 0.7489306E+01 0.2513013E-02 0.4124639E+00 -0.6095289E+00 -0.1970650E+00
173 3.160220 -3.237666 -0.052939 0.2523238E+00 0.9224431E+00 0.3447912E+01 0.7526689E+01 0.1217360E-02 0.4430298E+00 -0.6554488E+00 -0.2124190E+00
174 2.975132 2.032901 -0.852145 0.1284097E+00 0.4989219E+00 0.8335604E+00 0.4514158E+01 0.4100575E-01 0.1769958E+00 -0.2292612E+00 -0.5226535E-01
175 -3.161341 3.227193 -0.066150 0.2531116E+00 0.9188258E+00 0.3451595E+01 0.7595683E+01 0.1469038E-02 0.4439339E+00 -0.6581613E+00 -0.2142274E+00
176 -2.973607 -2.006518 -0.839352 0.1273399E+00 0.5021642E+00 0.8390658E+00 0.4422911E+01 0.2035628E-01 0.1762368E+00 -0.2269326E+00 -0.5069579E-01
177 -2.765232 -1.819243 0.561908 0.1377435E+00 0.5783627E+00 0.1060855E+01 0.4377217E+01 0.9260677E-02 0.2018779E+00 -0.2591651E+00 -0.5728724E-01
178 -2.010687 -0.851787 -2.986446 0.1414322E+00 0.5561238E+00 0.1054086E+01 0.4757247E+01 0.3290638E-01 0.2029214E+00 -0.2668118E+00 -0.6389045E-01
179 -0.029492 -0.002379 -2.905315 0.5453580E-02 0.2188036E-01 0.6600068E-03 0.5321428E+00 0.2874453E+01 0.4131871E-02 -0.2793653E-02 0.1338219E-02
180 -0.566719 -1.797400 2.803324 0.1330808E+00 0.5598610E+00 0.9690985E+00 0.4269646E+01 0.1587390E-01 0.1929105E+00 -0.2458557E+00 -0.5294525E-01
181 2.810622 0.583999 1.786638 0.1545952E+00 0.6469650E+00 0.1330720E+01 0.4743066E+01 0.3056267E-01 0.2356857E+00 -0.3096302E+00 -0.7394449E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -2.315824 0.004438 -0.000846 0.4730968E-02 0.1939111E-01 0.1787347E-03 0.4737986E+00 -0.2648082E+00 0.3614664E-02 -0.2381550E-02 0.1233114E-02
87 -1.087846 1.103322 -1.131336 0.5171669E-02 0.2013761E-01 0.1473051E-03 0.5292448E+00 -0.5193493E-01 0.3800339E-02 -0.2566277E-02 0.1234062E-02
88 0.015907 -0.042652 2.322937 0.4639228E-02 0.1891778E-01 0.1714645E-03 0.4700592E+00 -0.3645329E+00 0.3523482E-02 -0.2317521E-02 0.1205962E-02
90 -1.097827 -1.107297 1.118063 0.5173497E-02 0.2011265E-01 0.1471377E-03 0.5302136E+00 -0.1200986E+00 0.3796442E-02 -0.2564721E-02 0.1231721E-02
101 0.025590 2.322674 -0.005842 0.4645441E-02 0.1893259E-01 0.1741075E-03 0.4707402E+00 -0.3354225E+00 0.3526779E-02 -0.2320410E-02 0.1206369E-02
110 0.008826 -2.322640 0.009093 0.4772338E-02 0.1943717E-01 0.1823718E-03 0.4795848E+00 -0.3294094E+00 0.3627936E-02 -0.2396579E-02 0.1231357E-02
116 -0.023673 0.014096 -2.326251 0.4735154E-02 0.1935785E-01 0.1793047E-03 0.4753129E+00 -0.3004094E+00 0.3609684E-02 -0.2379907E-02 0.1229778E-02
118 1.105744 -1.120896 -1.109245 0.5484676E-02 0.2128958E-01 0.1630849E-03 0.5521167E+00 -0.1745280E-01 0.4038028E-02 -0.2753660E-02 0.1284368E-02
138 1.136350 1.104452 1.100660 0.5172013E-02 0.1996050E-01 0.1452189E-03 0.5339997E+00 -0.9939547E-01 0.3770872E-02 -0.2551617E-02 0.1219254E-02
152 2.333745 0.029876 0.002622 0.4729864E-02 0.1924833E-01 0.1813791E-03 0.4771275E+00 -0.3461470E+00 0.3590718E-02 -0.2369353E-02 0.1221365E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 121 1 13 2.413486 2.415094 27
2 180 1 24 1.934401 1.934959 27
3 108 1 26 2.004883 2.005540 29
4 147 1 33 1.891070 1.891798 26
5 136 1 39 1.979141 1.979987 25
6 123 1 41 1.714021 1.714034 21
7 115 2 14 2.388493 2.390179 30
8 122 2 21 1.933150 1.933564 25
9 135 2 28 1.939144 1.939538 25
10 102 2 36 1.945086 1.945784 27
11 106 2 37 1.947218 1.947896 27
12 124 2 42 1.723637 1.723642 23
13 137 3 15 2.410818 2.412436 27
14 104 3 23 1.900685 1.901214 26
15 113 3 25 1.954879 1.955389 26
16 140 3 34 1.935943 1.936791 24
17 144 3 40 2.018852 2.019644 26
18 129 3 43 1.713396 1.713409 21
19 105 4 16 2.390039 2.391745 31
20 139 4 22 1.917549 1.918028 25
21 146 4 27 1.948315 1.948722 26
22 86 4 35 1.937769 1.938446 27
23 114 4 38 1.959153 1.959831 27
24 130 4 44 1.724186 1.724190 24
25 149 5 13 2.367898 2.369640 27
26 166 5 18 1.957908 1.958292 27
27 155 5 28 1.932276 1.932692 25
28 167 5 29 1.954367 1.955027 28
29 134 5 39 1.922003 1.922671 25
30 173 5 45 1.724783 1.724787 22
31 154 6 15 2.415107 2.416697 27
32 165 6 20 2.022714 2.023249 26
33 143 6 27 1.931640 1.932201 25
34 174 6 31 1.962959 1.963796 28
35 156 6 40 1.892473 1.893176 24
36 168 6 46 1.713621 1.713635 22
37 100 7 16 2.394773 2.396500 30
38 75 7 19 1.946509 1.946881 27
39 112 7 25 1.923049 1.923522 27
40 76 7 32 1.955648 1.956324 26
41 91 7 38 1.937085 1.937776 28
42 175 7 47 1.723766 1.723771 22
43 67 8 14 2.392184 2.393866 30
44 177 8 17 1.945587 1.945951 27
45 99 8 26 1.888274 1.888712 29
46 176 8 30 1.988803 1.989497 26
47 79 8 37 1.947117 1.947802 27
48 66 8 48 1.724577 1.724580 23
49 92 9 14 2.394052 2.395826 30
50 69 9 19 1.928916 1.929342 27
51 81 9 23 1.976814 1.977212 27
52 57 9 30 1.911040 1.911675 26
53 178 9 36 1.947045 1.947723 28
54 61 9 49 1.723574 1.723577 23
55 83 10 16 2.397065 2.398814 30
56 63 10 17 1.926398 1.926834 27
57 95 10 24 1.940854 1.941281 27
58 72 10 32 1.938293 1.938979 28
59 60 10 35 1.955307 1.955987 28
60 59 10 50 1.723626 1.723631 23
61 161 11 13 2.411643 2.413211 27
62 181 11 20 1.876154 1.876706 28
63 153 11 22 1.961994 1.962483 27
64 170 11 29 1.946374 1.947225 27
65 159 11 33 2.032320 2.033113 25
66 172 11 51 1.714555 1.714567 24
67 148 12 15 2.365588 2.367288 27
68 160 12 18 1.918526 1.918939 26
69 158 12 21 1.943217 1.943611 25
70 163 12 31 1.938838 1.939534 26
71 151 12 34 1.969369 1.970029 24
72 171 12 52 1.724953 1.724957 22
73 131 13 53 1.690838 1.690841 23
74 120 14 53 1.699438 1.699439 23
75 132 15 53 1.691615 1.691617 24
76 119 16 53 1.697826 1.697828 22
77 68 17 19 3.263892 3.272621 35
78 169 18 20 3.258838 3.268424 35
79 179 21 23 3.256925 3.265858 35
80 107 26 28 3.259960 3.274071 35

Timing

Factor
Cpu 222992.28
System 371.11
Elapsed 224539.50


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