GENERAL INFO

Title: /AsMoW As01Mo06W06O40-0H-iso-261297138
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115704
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo6O40W6
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 1.34
System 0.07
Elapsed 2.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.45
System 0.04
Elapsed 1.99

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.91
System 0.03
Elapsed 1.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.43
System 0.07
Elapsed 3.03

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -380.6957 eV
Kinetic Energy 413.6578 eV
Coulomb (Steric+OrbInt) Energy -112.1834 eV
XC Energy -360.6915 eV
Solvation -10.3120 eV
Total Bonding Energy -450.2248 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000080549
Orthogonalized Fragments: 0.00054715403592
SCF: 0.00027482390199

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
-0.50123226 -0.27927970 -0.80472404 0.98833785

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.79195334 -3.84062668 3.35202967 4.49115449 -0.11428022 -3.69920114

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.734935 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.199 41.401 227.856 318.456
Internal Energy (kcal.mol-1): 0.889 0.889 123.527 125.304
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.029 228.990
G (kJ.mol-1 // kcal.mol-1) -43310.6 // -10351.5

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.110269 -2.515782 2.620743
Mo -0.132305 -2.505195 -2.637708
Mo 2.494352 -2.627900 0.099531
Mo 2.529699 2.606437 -0.113138
Mo -2.523614 2.626001 0.122460
Mo -2.628709 -0.085553 -2.498617
W 0.109544 2.496286 -2.591209
W -0.091913 2.507672 2.583173
W -2.486684 -2.591975 -0.107339
W -2.586045 0.118361 2.507932
W 2.601466 -0.120915 2.497701
W 2.598835 0.097194 -2.496702
O 0.987812 -0.972650 0.986005
O -0.987791 -0.983936 -0.965743
O 0.970737 0.966618 -0.988907
O -0.970107 0.980273 0.985773
O -2.984610 -1.158577 1.128113
O 3.015808 -1.151443 -1.133625
O -3.033706 1.175474 -1.152411
O 3.002291 1.176868 1.149580
O 1.179914 -1.146031 -3.005885
O 1.157855 1.133514 2.999724
O -1.164440 1.132560 -3.004151
O -1.175600 -1.142367 3.011209
O -1.152398 2.990082 -1.169057
O -1.129278 -3.008462 1.166110
O 1.131882 3.011918 1.168713
O 1.152180 -3.004136 -1.168065
O 3.417785 -1.527373 1.510661
O -3.406853 -1.548047 -1.514084
O 3.415996 1.543523 -1.503453
O -3.422721 1.527725 1.489997
O 1.532949 -1.499334 3.426773
O 1.534071 1.498715 -3.407127
O -1.538738 1.505469 3.404840
O -1.531017 -1.507728 -3.429536
O -1.488322 -3.423319 -1.529907
O -1.508153 3.423408 1.538517
O 1.513135 -3.421188 1.550057
O 1.484769 3.415880 -1.523429
O -0.212138 -3.704834 3.812249
O 0.201832 -3.700908 -3.820188
O -0.208623 3.693054 -3.792692
O 0.218853 3.699872 3.790678
O 3.695678 -3.811470 -0.215031
O 3.707071 3.808423 0.209339
O -3.709016 3.819256 -0.203851
O -3.685272 -3.792572 0.211019
O -3.810757 0.216498 -3.703174
O -3.797919 -0.203115 3.692492
O 3.796858 0.203440 3.699734
O 3.804516 -0.211368 -3.692089
As 0.000471 -0.008942 0.004094

Total CPs

Type CP Number
3,-3 53
3,+1 39
3,-1 81
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.110269 -2.515782 2.620743 0.1240648E+06
2 -0.132305 -2.505195 -2.637708 0.1240648E+06
3 2.494352 -2.627900 0.099531 0.1240648E+06
4 2.529699 2.606437 -0.113138 0.1240648E+06
5 -2.523614 2.626001 0.122460 0.1240648E+06
6 -2.628709 -0.085553 -2.498617 0.1240648E+06
7 0.109544 2.496286 -2.591209 0.4361414E+07
8 -0.091913 2.507672 2.583173 0.4361414E+07
9 -2.486684 -2.591975 -0.107339 0.4361414E+07
10 -2.586045 0.118361 2.507932 0.4361414E+07
11 2.601466 -0.120915 2.497701 0.4361414E+07
12 2.598835 0.097194 -2.496702 0.4361414E+07
13 0.987812 -0.972650 0.986005 0.3190288E+03
14 -0.987791 -0.983936 -0.965743 0.3190281E+03
15 0.970737 0.966618 -0.988907 0.3190167E+03
16 -0.970107 0.980273 0.985773 0.3190146E+03
17 -2.984610 -1.158577 1.128113 0.3188782E+03
18 3.015808 -1.151443 -1.133625 0.3189469E+03
19 -3.033706 1.175474 -1.152411 0.3190332E+03
20 3.002291 1.176868 1.149580 0.3189384E+03
21 1.179914 -1.146031 -3.005885 0.3189497E+03
22 1.157855 1.133514 2.999724 0.3188852E+03
23 -1.164440 1.132560 -3.004151 0.3189444E+03
24 -1.175600 -1.142367 3.011209 0.3189527E+03
25 -1.152398 2.990082 -1.169057 0.3189577E+03
26 -1.129278 -3.008462 1.166110 0.3189428E+03
27 1.131882 3.011918 1.168713 0.3189458E+03
28 1.152180 -3.004136 -1.168065 0.3190370E+03
29 3.417785 -1.527373 1.510661 0.3190538E+03
30 -3.406853 -1.548047 -1.514084 0.3190643E+03
31 3.415996 1.543523 -1.503453 0.3190461E+03
32 -3.422721 1.527725 1.489997 0.3190472E+03
33 1.532949 -1.499334 3.426773 0.3190642E+03
34 1.534071 1.498715 -3.407127 0.3189905E+03
35 -1.538738 1.505469 3.404840 0.3189866E+03
36 -1.531017 -1.507728 -3.429536 0.3191353E+03
37 -1.488322 -3.423319 -1.529907 0.3190492E+03
38 -1.508153 3.423408 1.538517 0.3190645E+03
39 1.513135 -3.421188 1.550057 0.3191198E+03
40 1.484769 3.415880 -1.523429 0.3190577E+03
41 -0.212138 -3.704834 3.812249 0.3195515E+03
42 0.201832 -3.700908 -3.820188 0.3195487E+03
43 -0.208623 3.693054 -3.792692 0.3194005E+03
44 0.218853 3.699872 3.790678 0.3194015E+03
45 3.695678 -3.811470 -0.215031 0.3195435E+03
46 3.707071 3.808423 0.209339 0.3195525E+03
47 -3.709016 3.819256 -0.203851 0.3195533E+03
48 -3.685272 -3.792572 0.211019 0.3193997E+03
49 -3.810757 0.216498 -3.703174 0.3195491E+03
50 -3.797919 -0.203115 3.692492 0.3194029E+03
51 3.796858 0.203440 3.699734 0.3193993E+03
52 3.804516 -0.211368 -3.692089 0.3193991E+03
53 0.000471 -0.008942 0.004094 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 0.159841 2.895390 -0.167901 0.5253804E-02 0.2174718E-01 0.5206233E-03 0.5031144E+00 -0.2555766E+01 0.4080418E-02 -0.2724041E-02 0.1356377E-02
64 -2.893013 -0.160192 -0.181439 0.5333660E-02 0.2203570E-01 0.5432409E-03 0.5091689E+00 -0.2813688E+01 0.4140112E-02 -0.2771299E-02 0.1368813E-02
67 -1.728512 -1.747284 1.745385 0.1217538E-01 0.6137758E-01 0.2502752E-02 0.7234484E+00 -0.1246663E+01 0.1207974E-01 -0.8815090E-02 0.3264652E-02
68 -0.539744 1.657091 -0.528370 0.8738771E-02 0.3412328E-01 0.9441616E-03 0.7487089E+00 -0.1464536E+01 0.6751730E-02 -0.4972640E-02 0.1779090E-02
69 -1.399830 -1.074666 -2.168339 0.2629650E-01 0.1048354E+00 0.1484194E-01 0.1528510E+01 -0.3775789E+01 0.2414933E-01 -0.2208979E-01 0.2059535E-02
70 -1.686653 0.549960 -0.521325 0.8290852E-02 0.3201330E-01 0.8343140E-03 0.7310516E+00 -0.1468815E+01 0.6310690E-02 -0.4618056E-02 0.1692634E-02
71 -2.905947 0.184278 0.155762 0.5317174E-02 0.2192780E-01 0.5297862E-03 0.5090411E+00 -0.2550822E+01 0.4119724E-02 -0.2757497E-02 0.1362227E-02
73 -0.528085 -0.542736 1.674330 0.8789608E-02 0.3400733E-01 0.9417324E-03 0.7585597E+00 -0.1469240E+01 0.6742746E-02 -0.4983660E-02 0.1759086E-02
74 1.110240 -2.169874 1.371884 0.2701876E-01 0.1091119E+00 0.1686685E-01 0.1536444E+01 -0.5464330E+01 0.2517049E-01 -0.2306301E-01 0.2107477E-02
79 -0.513450 -1.665763 0.556197 0.8938417E-02 0.3455410E-01 0.9779048E-03 0.7677407E+00 -0.1476616E+01 0.6864374E-02 -0.5090224E-02 0.1774150E-02
81 -2.160819 1.406297 1.061828 0.2751929E-01 0.1101902E+00 0.1599178E-01 0.1568673E+01 -0.3309700E+01 0.2556721E-01 -0.2358687E-01 0.1980333E-02
83 0.534193 -1.669816 -0.536859 0.8639623E-02 0.3329774E-01 0.9209820E-03 0.7528175E+00 -0.1493710E+01 0.6594087E-02 -0.4863738E-02 0.1730348E-02
84 -1.765068 1.735340 -1.744965 0.1202831E-01 0.6051267E-01 0.2436080E-02 0.7190756E+00 -0.1248060E+01 0.1189849E-01 -0.8668821E-02 0.3229673E-02
89 -1.050920 -2.164483 -1.414760 0.2784096E-01 0.1116595E+00 0.1609630E-01 0.1578306E+01 -0.3034853E+01 0.2595295E-01 -0.2399103E-01 0.1961923E-02
93 -1.330614 2.176720 1.127792 0.2783882E-01 0.1130848E+00 0.1801147E-01 0.1558213E+01 -0.5207347E+01 0.2618956E-01 -0.2410792E-01 0.2081639E-02
94 -1.650678 -0.520573 0.542272 0.9285437E-02 0.3622291E-01 0.1061005E-02 0.7803697E+00 -0.1461579E+01 0.7214954E-02 -0.5374181E-02 0.1840773E-02
96 -2.173809 -1.096485 -1.354901 0.2844949E-01 0.1156221E+00 0.1838190E-01 0.1580143E+01 -0.4240073E+01 0.2688283E-01 -0.2486013E-01 0.2022698E-02
98 -0.188002 -0.198033 -2.902185 0.5242958E-02 0.2178285E-01 0.4994867E-03 0.5005634E+00 -0.2163665E+01 0.4084796E-02 -0.2723879E-02 0.1360917E-02
100 -1.258714 1.198201 2.172006 0.2973193E-01 0.1226242E+00 0.2210057E-01 0.1603524E+01 -0.8990382E+01 0.2863032E-01 -0.2660458E-01 0.2025731E-02
103 -0.148126 -2.898098 -0.168661 0.5338883E-02 0.2183162E-01 0.5369540E-03 0.5147676E+00 -0.2887758E+01 0.4106862E-02 -0.2755819E-02 0.1351043E-02
106 0.196889 -2.897094 0.190255 0.5302599E-02 0.2195413E-01 0.5196291E-03 0.5061102E+00 -0.2355633E+01 0.4121988E-02 -0.2755444E-02 0.1366544E-02
110 -0.550468 0.507924 -1.665165 0.8846289E-02 0.3443963E-01 0.9598187E-03 0.7571057E+00 -0.1462287E+01 0.6826373E-02 -0.5042839E-02 0.1783534E-02
112 -0.167381 2.888751 0.156878 0.5279945E-02 0.2178830E-01 0.5409689E-03 0.5063360E+00 -0.3135502E+01 0.4091059E-02 -0.2735042E-02 0.1356017E-02
117 0.516831 -0.559017 -1.668551 0.8697959E-02 0.3379427E-01 0.9264160E-03 0.7501227E+00 -0.1464774E+01 0.6688622E-02 -0.4928677E-02 0.1759946E-02
118 0.181003 -0.193895 2.895712 0.5359013E-02 0.2230825E-01 0.5257410E-03 0.5069390E+00 -0.2204808E+01 0.4189247E-02 -0.2801431E-02 0.1387816E-02
119 -0.150481 0.135508 2.890812 0.5435517E-02 0.2223808E-01 0.5839052E-03 0.5206956E+00 -0.4165688E+01 0.4188816E-02 -0.2818113E-02 0.1370704E-02
122 0.534094 0.523980 1.664882 0.9154011E-02 0.3583468E-01 0.1029581E-02 0.7703037E+00 -0.1451814E+01 0.7122597E-02 -0.5286523E-02 0.1836074E-02
123 0.548402 1.665157 0.517802 0.8682328E-02 0.3371233E-01 0.9197251E-03 0.7496951E+00 -0.1462016E+01 0.6671804E-02 -0.4915525E-02 0.1756279E-02
134 1.347743 2.164099 -1.098462 0.2781956E-01 0.1124963E+00 0.1737836E-01 0.1564559E+01 -0.4217038E+01 0.2608301E-01 -0.2404195E-01 0.2041065E-02
136 1.667123 0.553580 0.517654 0.8743666E-02 0.3390202E-01 0.9345989E-03 0.7542991E+00 -0.1467730E+01 0.6715847E-02 -0.4956190E-02 0.1759657E-02
138 1.670566 -0.540297 -0.519234 0.8864679E-02 0.3445671E-01 0.9625484E-03 0.7593541E+00 -0.1464256E+01 0.6832988E-02 -0.5051797E-02 0.1781191E-02
139 1.121496 -1.332502 2.181345 0.2813132E-01 0.1144887E+00 0.1834085E-01 0.1566152E+01 -0.4888555E+01 0.2655257E-01 -0.2448296E-01 0.2069612E-02
144 1.741172 1.750582 1.738725 0.1218944E-01 0.6145625E-01 0.2511870E-02 0.7239132E+00 -0.1250173E+01 0.1209642E-01 -0.8828770E-02 0.3267646E-02
145 1.317233 1.131720 -2.171658 0.2957905E-01 0.1207611E+00 0.2095238E-01 0.1614332E+01 -0.6155004E+01 0.2824971E-01 -0.2630914E-01 0.1940569E-02
149 1.752225 -1.748059 -1.739463 0.1198602E-01 0.6010698E-01 0.2407523E-02 0.7196914E+00 -0.1253024E+01 0.1182027E-01 -0.8613789E-02 0.3206479E-02
159 2.159073 1.397215 -1.069317 0.2745951E-01 0.1100605E+00 0.1607937E-01 0.1564838E+01 -0.3447264E+01 0.2551955E-01 -0.2352396E-01 0.1995589E-02
160 2.900454 -0.169466 0.180212 0.5386523E-02 0.2211285E-01 0.5367779E-03 0.5158015E+00 -0.2537928E+01 0.4160719E-02 -0.2793225E-02 0.1367494E-02
161 2.167550 -1.429166 1.042622 0.2779979E-01 0.1111668E+00 0.1562064E-01 0.1581396E+01 -0.2799945E+01 0.2585275E-01 -0.2391380E-01 0.1938954E-02
164 2.899027 0.188331 -0.162915 0.5393455E-02 0.2222069E-01 0.5487221E-03 0.5143998E+00 -0.2669228E+01 0.4179711E-02 -0.2804250E-02 0.1375461E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.773774 -0.525906 -1.698870 0.4217152E-01 0.1770576E+00 0.7273960E-01 0.1988523E+01 0.2235189E-01 0.4417973E-01 -0.4409506E-01 0.8467183E-04
57 -3.135667 -3.241831 0.064211 0.2514390E+00 0.9211498E+00 0.3427640E+01 0.7493259E+01 0.1620157E-02 0.4411255E+00 -0.6519636E+00 -0.2108381E+00
58 -1.714576 1.768201 0.545521 0.4177684E-01 0.1764230E+00 0.7145876E-01 0.1964645E+01 0.9309985E-02 0.4384586E-01 -0.4358596E-01 0.2598959E-03
59 -2.957314 -2.024912 -0.851546 0.1309509E+00 0.5135360E+00 0.8902317E+00 0.4531301E+01 0.2638867E-01 0.1825471E+00 -0.2367102E+00 -0.5416309E-01
60 -1.759340 -2.796622 0.572901 0.1518492E+00 0.6379640E+00 0.1307021E+01 0.4668435E+01 0.1450934E-01 0.2304229E+00 -0.3013547E+00 -0.7093188E-01
61 -3.017693 -0.859639 -1.966954 0.1401459E+00 0.5471692E+00 0.1013764E+01 0.4762028E+01 0.5833115E-01 0.1997630E+00 -0.2627337E+00 -0.6297070E-01
62 -3.158192 3.264433 -0.051529 0.2422403E+00 0.8623875E+00 0.3100840E+01 0.7521792E+01 0.1915181E-02 0.4140104E+00 -0.6124239E+00 -0.1984135E+00
65 -2.781665 -0.562337 1.769698 0.1461015E+00 0.6165595E+00 0.1207712E+01 0.4529627E+01 0.1044198E-01 0.2191259E+00 -0.2841120E+00 -0.6498606E-01
72 -2.904175 -0.001575 -0.025728 0.5364632E-02 0.2152374E-01 0.6389840E-03 0.5263346E+00 0.2826183E+01 0.4059319E-02 -0.2737702E-02 0.1321616E-02
75 -1.739360 0.539124 1.710205 0.4845707E-01 0.1974946E+00 0.9490861E-01 0.2247259E+01 0.1201261E-01 0.5140834E-01 -0.5344302E-01 -0.2034684E-02
76 -3.261085 0.075126 -3.143569 0.2415164E+00 0.8612344E+00 0.3085291E+01 0.7494386E+01 0.1036827E-02 0.4124734E+00 -0.6096381E+00 -0.1971648E+00
77 -3.242218 -0.055010 3.149410 0.2523116E+00 0.9200107E+00 0.3440326E+01 0.7545980E+01 0.1412960E-02 0.4426010E+00 -0.6551994E+00 -0.2125984E+00
78 -2.823101 0.584130 -1.783091 0.1497335E+00 0.6269676E+00 0.1244056E+01 0.4640519E+01 0.2823999E-01 0.2257219E+00 -0.2947019E+00 -0.6897999E-01
80 -3.012686 0.868855 1.954749 0.1479590E+00 0.5821493E+00 0.1164874E+01 0.4899456E+01 0.4404103E-01 0.2158672E+00 -0.2861970E+00 -0.7032986E-01
85 -2.774787 1.857417 -0.546342 0.1143580E+00 0.4746320E+00 0.6892913E+00 0.3911712E+01 0.7183638E-02 0.1564647E+00 -0.1942713E+00 -0.3780666E-01
86 -1.944264 -3.015487 -0.865666 0.1491094E+00 0.5857052E+00 0.1183324E+01 0.4932978E+01 0.4747960E-01 0.2180038E+00 -0.2895813E+00 -0.7157751E-01
87 -1.699618 -1.748673 -0.525853 0.5084358E-01 0.2082968E+00 0.1073681E+00 0.2308469E+01 0.1270270E-01 0.5475142E-01 -0.5742863E-01 -0.2677212E-02
88 -2.736304 -1.825994 0.548009 0.1339102E+00 0.5634423E+00 0.9993143E+00 0.4286666E+01 0.8445325E-02 0.1945441E+00 -0.2482276E+00 -0.5368353E-01
91 -1.796357 2.798893 -0.561187 0.1385348E+00 0.5836296E+00 0.1057064E+01 0.4379328E+01 0.2018328E-01 0.2037677E+00 -0.2616279E+00 -0.5786027E-01
92 -1.974817 3.026317 0.871694 0.1437036E+00 0.5633989E+00 0.1074364E+01 0.4822180E+01 0.6101991E-01 0.2071003E+00 -0.2733508E+00 -0.6625055E-01
95 -2.037356 -0.830885 -2.967767 0.1107653E+00 0.4302741E+00 0.6033246E+00 0.4091419E+01 0.2402815E-01 0.1450637E+00 -0.1825588E+00 -0.3749515E-01
97 -1.831776 -0.550698 2.759321 0.1338454E+00 0.5602376E+00 0.9929197E+00 0.4307714E+01 0.1171282E-01 0.1939289E+00 -0.2477984E+00 -0.5386951E-01
99 -1.852048 0.554136 -2.748639 0.1220692E+00 0.5098431E+00 0.7985482E+00 0.4059947E+01 0.2534228E-02 0.1712212E+00 -0.2149816E+00 -0.4376041E-01
102 -0.843765 -2.969220 -2.038585 0.1240282E+00 0.4815965E+00 0.7720205E+00 0.4413645E+01 0.3661288E-01 0.1688326E+00 -0.2172660E+00 -0.4843346E-01
104 -0.861703 1.963262 3.000977 0.1431061E+00 0.5641924E+00 0.1083942E+01 0.4782074E+01 0.3927713E-01 0.2064491E+00 -0.2718502E+00 -0.6540105E-01
105 -0.841848 2.974918 2.016600 0.1290871E+00 0.5076187E+00 0.8646594E+00 0.4475899E+01 0.2378697E-01 0.1792719E+00 -0.2316391E+00 -0.5236720E-01
107 -0.873917 -1.965874 -3.036424 0.1530684E+00 0.5975544E+00 0.1229557E+01 0.5051010E+01 0.6948720E-01 0.2253529E+00 -0.3013173E+00 -0.7596435E-01
108 0.846923 -2.972797 2.042148 0.1222809E+00 0.4744809E+00 0.7486854E+00 0.4375141E+01 0.3679343E-01 0.1655769E+00 -0.2125335E+00 -0.4695663E-01
109 -0.569939 -1.787061 2.807756 0.1375293E+00 0.5799258E+00 0.1041600E+01 0.4354111E+01 0.1897643E-01 0.2018652E+00 -0.2587489E+00 -0.5688374E-01
111 -0.559068 2.743272 -1.831000 0.1314187E+00 0.5512447E+00 0.9566720E+00 0.4246494E+01 0.1317278E-01 0.1894098E+00 -0.2410085E+00 -0.5159867E-01
113 -0.028340 2.895403 0.018586 0.5300866E-02 0.2133008E-01 0.6225204E-03 0.5206334E+00 0.3156052E+01 0.4017728E-02 -0.2702936E-02 0.1314792E-02
114 -0.521709 1.706885 1.746175 0.4880838E-01 0.1988238E+00 0.9665050E-01 0.2259273E+01 0.1452834E-01 0.5185386E-01 -0.5400176E-01 -0.2147901E-02
116 -0.476054 -0.479273 -0.462159 0.1879429E+00 0.5207811E+00 0.1409323E+01 0.8159581E+01 0.3369630E-02 0.2638533E+00 -0.3975114E+00 -0.1336580E+00
121 -0.466449 0.467281 0.477179 0.1858311E+00 0.5125944E+00 0.1369684E+01 0.8135233E+01 0.2594736E-02 0.2591855E+00 -0.3902225E+00 -0.1310369E+00
125 -0.053875 0.039515 2.897457 0.5443278E-02 0.2189245E-01 0.6488047E-03 0.5301754E+00 0.3851080E+01 0.4132360E-02 -0.2791607E-02 0.1340753E-02
126 -0.571113 1.765853 -2.793664 0.1502636E+00 0.6303418E+00 0.1275681E+01 0.4642945E+01 0.1500656E-01 0.2270004E+00 -0.2964154E+00 -0.6941495E-01
127 -0.003059 -2.902067 -0.017443 0.5366092E-02 0.2141929E-01 0.6344521E-03 0.5291413E+00 0.2708235E+01 0.4042124E-02 -0.2729426E-02 0.1312698E-02
128 -0.541497 -2.758032 1.849808 0.1211395E+00 0.5062734E+00 0.7854327E+00 0.4036802E+01 0.2917769E-02 0.1695341E+00 -0.2124999E+00 -0.4296578E-01
129 -0.061393 -3.152300 3.258201 0.2418428E+00 0.8633351E+00 0.3096781E+01 0.7493001E+01 0.3211434E-03 0.4134297E+00 -0.6110255E+00 -0.1975959E+00
131 -0.550026 -1.712033 -1.766093 0.4224709E-01 0.1783724E+00 0.7347065E-01 0.1979764E+01 0.9377424E-02 0.4444270E-01 -0.4429231E-01 0.1503947E-03
132 -0.062042 3.144341 -3.241706 0.2519369E+00 0.9193750E+00 0.3431849E+01 0.7532516E+01 0.1791672E-02 0.4417794E+00 -0.6537151E+00 -0.2119357E+00
133 0.075598 3.153297 3.236988 0.2521600E+00 0.9197540E+00 0.3436548E+01 0.7540529E+01 0.1344539E-02 0.4422687E+00 -0.6545989E+00 -0.2123302E+00
135 1.754999 -0.535683 1.704628 0.4963109E-01 0.2032097E+00 0.1012217E+00 0.2272960E+01 0.1507430E-01 0.5311360E-01 -0.5542476E-01 -0.2311169E-02
137 0.467249 0.460624 -0.474709 0.1864588E+00 0.5153649E+00 0.1383691E+01 0.8137104E+01 0.3123826E-02 0.2606266E+00 -0.3924119E+00 -0.1317853E+00
140 0.540627 -2.750429 -1.859648 0.1096853E+00 0.4544427E+00 0.6277617E+00 0.3811078E+01 0.8807122E-02 0.1479036E+00 -0.1821966E+00 -0.3429297E-01
141 0.575452 1.771339 2.788818 0.1531601E+00 0.6455087E+00 0.1335948E+01 0.4680447E+01 0.1323240E-01 0.2334710E+00 -0.3055649E+00 -0.7209383E-01
142 0.868476 1.953441 -3.007199 0.1510367E+00 0.5947903E+00 0.1218511E+01 0.4962722E+01 0.4643954E-01 0.2221225E+00 -0.2955474E+00 -0.7342494E-01
143 0.529970 1.694450 -1.751171 0.4887778E-01 0.1998145E+00 0.9733345E-01 0.2253401E+01 0.1404937E-01 0.5206335E-01 -0.5417307E-01 -0.2109719E-02
146 0.558663 2.760172 1.825778 0.1409630E+00 0.5902333E+00 0.1111418E+01 0.4457569E+01 0.8916960E-02 0.2079975E+00 -0.2684366E+00 -0.6043914E-01
147 0.838198 2.966579 -2.011542 0.1340770E+00 0.5260632E+00 0.9369714E+00 0.4600787E+01 0.2843754E-01 0.1885232E+00 -0.2455307E+00 -0.5700743E-01
148 0.562325 -1.784793 -2.812405 0.1363194E+00 0.5735917E+00 0.1020325E+01 0.4337838E+01 0.1861108E-01 0.1992714E+00 -0.2551450E+00 -0.5587351E-01
150 0.539483 -1.710724 1.768777 0.4269198E-01 0.1798959E+00 0.7511782E-01 0.1997573E+01 0.1299271E-01 0.4495577E-01 -0.4493758E-01 0.1819501E-04
151 0.863149 -1.966720 3.024726 0.1405740E+00 0.5513065E+00 0.1024268E+01 0.4750383E+01 0.6058508E-01 0.2010060E+00 -0.2641853E+00 -0.6317934E-01
152 1.831049 0.543397 2.749271 0.1270892E+00 0.5350655E+00 0.8921030E+00 0.4137334E+01 0.1216997E-01 0.1814170E+00 -0.2290675E+00 -0.4765057E-01
153 1.717454 1.752464 -0.542601 0.4144311E-01 0.1747506E+00 0.6993880E-01 0.1957109E+01 0.1093137E-01 0.4337535E-01 -0.4306304E-01 0.3123007E-03
154 1.746106 0.522226 -1.706229 0.4817119E-01 0.1962571E+00 0.9371015E-01 0.2239237E+01 0.1147212E-01 0.5102060E-01 -0.5297694E-01 -0.1956335E-02
155 1.965072 -3.025667 0.867677 0.1418854E+00 0.5518311E+00 0.1039085E+01 0.4819885E+01 0.5995793E-01 0.2027953E+00 -0.2676328E+00 -0.6483750E-01
156 1.708311 -1.764865 0.533454 0.4325567E-01 0.1822510E+00 0.7764653E-01 0.2015340E+01 0.8127593E-02 0.4567924E-01 -0.4579573E-01 -0.1164871E-03
157 1.780984 -2.807029 -0.573762 0.1514709E+00 0.6335836E+00 0.1272098E+01 0.4681207E+01 0.2920713E-01 0.2291779E+00 -0.2999600E+00 -0.7078203E-01
158 2.020871 0.839027 -2.961338 0.1297774E+00 0.5108798E+00 0.8735613E+00 0.4487034E+01 0.2423587E-01 0.1806606E+00 -0.2336013E+00 -0.5294065E-01
162 1.965063 3.012186 -0.858246 0.1379953E+00 0.5407311E+00 0.9826663E+00 0.4696118E+01 0.5539588E-01 0.1959276E+00 -0.2566723E+00 -0.6074478E-01
163 1.788551 2.801173 0.564035 0.1315538E+00 0.5530548E+00 0.9436171E+00 0.4239854E+01 0.1282837E-01 0.1898788E+00 -0.2414939E+00 -0.5161509E-01
165 2.797583 0.571821 1.775856 0.1492919E+00 0.6270534E+00 0.1260540E+01 0.4617097E+01 0.1436096E-01 0.2251408E+00 -0.2935183E+00 -0.6837749E-01
166 2.905248 0.015223 0.003801 0.5433164E-02 0.2168118E-01 0.6518059E-03 0.5336848E+00 0.2666206E+01 0.4095652E-02 -0.2771008E-02 0.1324644E-02
167 2.959859 -2.033798 0.838901 0.1134450E+00 0.4407880E+00 0.6347585E+00 0.4156163E+01 0.2624692E-01 0.1497975E+00 -0.1893979E+00 -0.3960046E-01
168 2.761183 1.848534 0.551375 0.1235817E+00 0.5187020E+00 0.8234966E+00 0.4073352E+01 0.5287229E-02 0.1744860E+00 -0.2192965E+00 -0.4481048E-01
169 2.976592 2.031479 -0.844920 0.1285701E+00 0.5031832E+00 0.8409860E+00 0.4485254E+01 0.4276427E-01 0.1779015E+00 -0.2300073E+00 -0.5210575E-01
170 3.137494 -3.260967 -0.067879 0.2408318E+00 0.8610942E+00 0.3072233E+01 0.7460232E+01 0.2408039E-02 0.4111808E+00 -0.6070881E+00 -0.1959072E+00
171 2.752776 -1.845595 -0.546816 0.1155069E+00 0.4805488E+00 0.7057669E+00 0.3928461E+01 0.6472269E-02 0.1587505E+00 -0.1973638E+00 -0.3861332E-01
172 3.159917 3.249682 0.058706 0.2423620E+00 0.8617124E+00 0.3101520E+01 0.7533990E+01 0.2330394E-03 0.4141242E+00 -0.6128204E+00 -0.1986961E+00
173 3.018473 -0.871889 1.960432 0.1586330E+00 0.6227897E+00 0.1352360E+01 0.5143528E+01 0.5573739E-01 0.2372706E+00 -0.3188438E+00 -0.8157320E-01
174 2.803496 -0.571394 -1.766135 0.1567998E+00 0.6575643E+00 0.1396600E+01 0.4778050E+01 0.1795967E-01 0.2405055E+00 -0.3166200E+00 -0.7611444E-01
175 3.248529 0.053956 3.148572 0.2515031E+00 0.9199349E+00 0.3425812E+01 0.7506342E+01 0.1560986E-02 0.4410452E+00 -0.6521067E+00 -0.2110615E+00
176 3.014753 0.867167 -1.957349 0.1456855E+00 0.5729292E+00 0.1126410E+01 0.4851465E+01 0.4122655E-01 0.2113026E+00 -0.2793729E+00 -0.6807032E-01
177 -2.016344 0.853767 2.966599 0.1384751E+00 0.5444548E+00 0.1007068E+01 0.4691058E+01 0.3128146E-01 0.1971620E+00 -0.2582103E+00 -0.6104830E-01
178 -2.977142 2.032166 0.841244 0.1258059E+00 0.4902734E+00 0.7985590E+00 0.4439592E+01 0.3841864E-01 0.1724045E+00 -0.2222406E+00 -0.4983613E-01
179 0.045863 -3.145340 -3.270157 0.2414384E+00 0.8618225E+00 0.3085020E+01 0.7485243E+01 0.3371908E-03 0.4124267E+00 -0.6093978E+00 -0.1969711E+00
180 0.476479 -0.472566 0.477472 0.1879727E+00 0.5211566E+00 0.1409752E+01 0.8155857E+01 0.2853324E-02 0.2639627E+00 -0.3976363E+00 -0.1336736E+00
181 2.021150 -0.849757 2.973398 0.1317649E+00 0.5159926E+00 0.9018339E+00 0.4556545E+01 0.2470473E-01 0.1839631E+00 -0.2389280E+00 -0.5496493E-01
182 3.251610 -0.069202 -3.144054 0.2517965E+00 0.9177798E+00 0.3424920E+01 0.7538601E+01 0.2100459E-02 0.4412456E+00 -0.6530462E+00 -0.2118007E+00
183 1.839603 -0.561944 -2.752187 0.1349921E+00 0.5654818E+00 0.1013495E+01 0.4328878E+01 0.1071784E-01 0.1962429E+00 -0.2511153E+00 -0.5487242E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.086690 -1.119241 1.132084 0.5316440E-02 0.2064998E-01 0.1540744E-03 0.5404162E+00 -0.4146271E-01 0.3906646E-02 -0.2650797E-02 0.1255849E-02
63 -1.142592 1.096973 -1.092833 0.5082973E-02 0.1972815E-01 0.1416784E-03 0.5248756E+00 -0.5558417E-01 0.3719476E-02 -0.2506915E-02 0.1212562E-02
66 -2.326670 0.038678 -0.002286 0.4657891E-02 0.1901958E-01 0.1738119E-03 0.4706821E+00 -0.3165942E+00 0.3542938E-02 -0.2330980E-02 0.1211958E-02
82 2.323188 0.014380 0.001278 0.4708266E-02 0.1914999E-01 0.1751533E-03 0.4759334E+00 -0.3121152E+00 0.3571421E-02 -0.2355343E-02 0.1216078E-02
90 1.105040 -1.125991 -1.111018 0.5153673E-02 0.1995229E-01 0.1449120E-03 0.5310662E+00 -0.1166646E+00 0.3766880E-02 -0.2545689E-02 0.1221191E-02
101 0.008707 2.321692 -0.012825 0.4616343E-02 0.1889454E-01 0.1720900E-03 0.4667743E+00 -0.3095181E+00 0.3516569E-02 -0.2309502E-02 0.1207066E-02
115 -0.029364 -0.043591 -2.330135 0.4647143E-02 0.1898568E-01 0.1743986E-03 0.4697106E+00 -0.3580841E+00 0.3535855E-02 -0.2325288E-02 0.1210566E-02
120 0.004631 -0.023093 2.332161 0.4756639E-02 0.1947803E-01 0.1838548E-03 0.4759578E+00 -0.3194190E+00 0.3632619E-02 -0.2395730E-02 0.1236889E-02
124 1.119058 1.121194 1.089744 0.5229078E-02 0.2034251E-01 0.1499933E-03 0.5336424E+00 -0.8581532E-01 0.3842737E-02 -0.2599845E-02 0.1242892E-02
130 0.023117 -2.324935 0.008486 0.4663300E-02 0.1893899E-01 0.1733540E-03 0.4736003E+00 -0.3366628E+00 0.3530227E-02 -0.2325708E-02 0.1204519E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 150 1 13 2.413235 2.414839 31
2 109 1 24 1.921508 1.922057 28
3 128 1 26 1.973618 1.974162 27
4 151 1 33 1.925322 1.926153 29
5 108 1 39 1.983472 1.984318 27
6 129 1 41 1.713907 1.713923 25
7 131 2 14 2.416930 2.418559 30
8 148 2 21 1.924785 1.925372 27
9 140 2 28 2.014620 2.015284 26
10 107 2 36 1.891647 1.892372 26
11 102 2 37 1.977109 1.977963 27
12 179 2 42 1.714536 1.714550 21
13 143 3 15 2.376743 2.378489 30
14 126 3 23 1.911362 1.911842 27
15 111 3 25 1.964395 1.964787 27
16 142 3 34 1.920975 1.921634 27
17 147 3 40 1.969023 1.969683 29
18 132 3 43 1.725411 1.725415 22
19 114 4 16 2.378205 2.379909 31
20 141 4 22 1.903614 1.904021 28
21 146 4 27 1.937172 1.937595 28
22 104 4 35 1.942383 1.943070 27
23 105 4 38 1.983838 1.984504 27
24 133 4 44 1.725104 1.725111 24
25 156 5 13 2.407354 2.409191 30
26 171 5 18 1.993117 1.993613 23
27 157 5 28 1.884086 1.884670 26
28 167 5 29 2.013747 2.014559 23
29 155 5 39 1.922529 1.923311 26
30 170 5 45 1.715509 1.715523 21
31 153 6 15 2.426178 2.427726 29
32 168 6 20 1.965061 1.965578 23
33 163 6 27 1.939446 1.940008 27
34 169 6 31 1.961704 1.962529 23
35 162 6 40 1.932873 1.933711 27
36 172 6 46 1.713174 1.713187 21
37 58 7 16 2.422212 2.423771 31
38 85 7 19 1.997378 1.998006 27
39 91 7 25 1.918542 1.919107 27
40 178 7 32 1.970980 1.971832 23
41 92 7 38 1.916308 1.917088 29
42 62 7 47 1.713335 1.713350 25
43 87 8 14 2.359941 2.361680 30
44 88 8 17 1.956758 1.957123 27
45 60 8 26 1.907272 1.907736 28
46 59 8 30 1.978744 1.979400 28
47 86 8 37 1.926541 1.927223 28
48 57 8 48 1.726094 1.726098 23
49 55 9 14 2.418555 2.420170 30
50 78 9 19 1.888513 1.889091 27
51 99 9 23 1.970647 1.971161 27
52 61 9 30 1.927097 1.927940 27
53 95 9 36 2.023393 2.024172 25
54 76 9 49 1.714476 1.714488 23
55 75 10 16 2.381411 2.383141 30
56 65 10 17 1.921802 1.922230 27
57 97 10 24 1.957569 1.957985 27
58 80 10 32 1.929384 1.930055 27
59 177 10 35 1.955854 1.956492 23
60 77 10 50 1.724868 1.724873 23
61 135 11 13 2.369505 2.371310 31
62 165 11 20 1.913722 1.914193 27
63 152 11 22 1.977279 1.977630 27
64 173 11 29 1.902300 1.902899 23
65 181 11 33 1.976093 1.976726 23
66 175 11 51 1.725993 1.725999 22
67 154 12 15 2.383285 2.385013 30
68 174 12 18 1.894977 1.895417 23
69 183 12 21 1.954025 1.954391 23
70 176 12 31 1.935501 1.936122 23
71 158 12 34 1.981631 1.982309 27
72 182 12 52 1.725639 1.725642 20
73 180 13 53 1.693436 1.693437 20
74 116 14 53 1.693476 1.693480 24
75 137 15 53 1.696817 1.696821 25
76 121 16 53 1.698311 1.698312 22
77 72 17 19 3.263586 3.272599 35
78 166 18 20 3.261018 3.269824 35
79 125 22 24 3.259567 3.271492 35
80 113 25 27 3.268574 3.277678 35
81 127 26 28 3.263961 3.273229 35

Timing

Factor
Cpu 178885.75
System 558.44
Elapsed 180306.59


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