GENERAL INFO

Title: /AsMoW As01Mo06W05O39-3H-iso-1453251
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115715
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo6O39W5
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: -4
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 0.72
System 0.04
Elapsed 1.50

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.09
Elapsed 2.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.36
System 0.08
Elapsed 1.83

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.93
System 0.04
Elapsed 1.64

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.46
System 0.06
Elapsed 3.05

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -358.0808 eV
Kinetic Energy 408.8241 eV
Coulomb (Steric+OrbInt) Energy -115.4235 eV
XC Energy -361.4625 eV
Solvation -18.7076 eV
Total Bonding Energy -444.8503 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000077693
Orthogonalized Fragments: 0.00039488726749
SCF: 0.00024159611320

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
-1.51977759 -0.33902104 -0.46736143 1.62575702

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.58262230 5.98396426 -1.19531702 9.41528557 10.70781766 1.16733673

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.444838 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.944 41.151 223.940 314.035
Internal Energy (kcal.mol-1): 0.889 0.889 139.182 140.959
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.277 225.238
G (kJ.mol-1 // kcal.mol-1) -42721 // -10210.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.094618 -2.597342 2.490465
W -0.080378 2.546504 2.505249
W 2.497782 -2.571464 -0.000470
W -2.539016 -0.071002 -2.588358
W 2.587813 0.120462 -2.577848
As -0.061183 -0.047708 -0.054414
Mo 0.133606 2.579887 -2.486541
Mo 2.617703 2.510348 -0.048620
Mo -2.619432 2.496657 0.163983
Mo -2.699645 -2.493288 -0.113746
Mo -2.511351 0.088080 2.638245
Mo 2.557499 -0.195139 2.612510
O 0.937630 -1.028940 0.933317
O -1.083149 -0.974999 -1.021748
O 0.980795 0.932053 -0.985467
O -0.966222 0.960808 0.993259
O -3.031996 -1.142668 1.227308
O 3.060085 -1.103607 -1.108763
O -3.018072 1.102442 -1.119180
O 3.026019 1.201918 1.220276
O 1.356410 -1.246707 -3.084824
O 1.137355 1.188136 2.981782
O -1.146532 1.075744 -3.039872
O -1.143392 -1.147456 3.062468
O -1.177236 2.945865 -1.185938
O -1.185451 -2.974527 1.179165
O 1.120434 3.037474 1.093427
O 1.225374 -3.083254 -1.159152
O 3.405988 -1.464511 1.570589
O -3.530276 -1.510448 -1.468923
O 3.438810 1.536069 -1.484395
O -3.449670 1.502649 1.554916
O 1.451386 -1.493528 3.457468
O 1.533542 1.463156 -3.421151
O -1.526702 1.570039 3.412793
O -1.913139 -1.633490 -3.534054
O -1.611039 -3.547451 -1.377455
O -1.534985 3.412323 1.470532
O 1.552981 -3.403299 1.555482
O 1.536247 3.401695 -1.539490
O -0.220319 -3.791204 3.705742
O 3.864374 -0.102875 -3.729591
O -0.197719 3.731146 -3.724318
O 0.220448 3.781927 3.683597
O 3.783288 -3.725763 -0.207795
O 3.771930 3.750992 0.254172
O -3.803573 3.692812 -0.200238
O -3.912058 -3.653788 0.273669
O -3.785664 0.378264 -3.707529
O -3.703413 -0.200287 3.845510
O 3.711989 0.171085 3.836147
H -1.619011 -2.374371 -2.942426
H -0.635262 -3.403063 -1.232999
H 1.177977 -1.987354 -2.424466

Total CPs

Type CP Number
3,-3 54
3,+1 40
3,-1 83
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.094618 -2.597342 2.490465 0.4361414E+07
2 -0.080378 2.546504 2.505249 0.4361414E+07
3 2.497782 -2.571464 -0.000470 0.4361414E+07
4 -2.539016 -0.071002 -2.588358 0.4361414E+07
5 2.587813 0.120462 -2.577848 0.4361414E+07
6 -0.061183 -0.047708 -0.054414 0.4276081E+05
7 0.133606 2.579887 -2.486541 0.1240648E+06
8 2.617703 2.510348 -0.048620 0.1240649E+06
9 -2.619432 2.496657 0.163983 0.1240649E+06
10 -2.699645 -2.493288 -0.113746 0.1240649E+06
11 -2.511351 0.088080 2.638245 0.1240648E+06
12 2.557499 -0.195139 2.612510 0.1240649E+06
13 0.937630 -1.028940 0.933317 0.3190090E+03
14 -1.083149 -0.974999 -1.021748 0.3190799E+03
15 0.980795 0.932053 -0.985467 0.3190248E+03
16 -0.966222 0.960808 0.993259 0.3190035E+03
17 -3.031996 -1.142668 1.227308 0.3190086E+03
18 3.060085 -1.103607 -1.108763 0.3188548E+03
19 -3.018072 1.102442 -1.119180 0.3189420E+03
20 3.026019 1.201918 1.220276 0.3190368E+03
21 1.356410 -1.246707 -3.084824 0.3187368E+03
22 1.137355 1.188136 2.981782 0.3189503E+03
23 -1.146532 1.075744 -3.039872 0.3189556E+03
24 -1.143392 -1.147456 3.062468 0.3189766E+03
25 -1.177236 2.945865 -1.185938 0.3190274E+03
26 -1.185451 -2.974527 1.179165 0.3189517E+03
27 1.120434 3.037474 1.093427 0.3189422E+03
28 1.225374 -3.083254 -1.159152 0.3191685E+03
29 3.405988 -1.464511 1.570589 0.3191351E+03
30 -3.530276 -1.510448 -1.468923 0.3190983E+03
31 3.438810 1.536069 -1.484395 0.3190516E+03
32 -3.449670 1.502649 1.554916 0.3191173E+03
33 1.451386 -1.493528 3.457468 0.3190466E+03
34 1.533542 1.463156 -3.421151 0.3190339E+03
35 -1.526702 1.570039 3.412793 0.3190488E+03
36 -1.913139 -1.633490 -3.534054 0.3187422E+03
37 -1.611039 -3.547451 -1.377455 0.3188000E+03
38 -1.534985 3.412323 1.470532 0.3190568E+03
39 1.552981 -3.403299 1.555482 0.3189652E+03
40 1.536247 3.401695 -1.539490 0.3191266E+03
41 -0.220319 -3.791204 3.705742 0.3193622E+03
42 3.864374 -0.102875 -3.729591 0.3193475E+03
43 -0.197719 3.731146 -3.724318 0.3195062E+03
44 0.220448 3.781927 3.683597 0.3193576E+03
45 3.783288 -3.725763 -0.207795 0.3193206E+03
46 3.771930 3.750992 0.254172 0.3195049E+03
47 -3.803573 3.692812 -0.200238 0.3195063E+03
48 -3.912058 -3.653788 0.273669 0.3195027E+03
49 -3.785664 0.378264 -3.707529 0.3193527E+03
50 -3.703413 -0.200287 3.845510 0.3195104E+03
51 3.711989 0.171085 3.836147 0.3195011E+03
52 -1.619011 -2.374371 -2.942426 0.4461471E+00
53 -0.635262 -3.403063 -1.232999 0.4417322E+00
54 1.177977 -1.987354 -2.424466 0.4275833E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.181676 1.088633 1.388363 0.2593641E-01 0.1020028E+00 0.1424872E-01 0.1535269E+01 -0.4075644E+01 0.2352553E-01 -0.2155036E-01 0.1975162E-02
57 -1.766982 -1.726193 1.796963 0.1207218E-01 0.6032882E-01 0.2434691E-02 0.7256569E+00 -0.1258967E+01 0.1187889E-01 -0.8675571E-02 0.3203318E-02
59 -2.286301 -1.192058 -1.254297 0.2875233E-01 0.1192172E+00 0.2092245E-01 0.1559778E+01 -0.9490659E+01 0.2761755E-01 -0.2543080E-01 0.2186752E-02
60 0.557331 0.454974 1.661883 0.8158454E-02 0.3209326E-01 0.8124616E-03 0.7099249E+00 -0.1433231E+01 0.6298203E-02 -0.4573089E-02 0.1725113E-02
62 -2.925257 -0.185192 -0.112633 0.5497293E-02 0.2272500E-01 0.5781423E-03 0.5192271E+00 -0.2953116E+01 0.4279143E-02 -0.2877036E-02 0.1402107E-02
63 -1.712318 -0.534685 0.565003 0.8721582E-02 0.3306050E-01 0.9219285E-03 0.7702457E+00 -0.1513836E+01 0.6571112E-02 -0.4877100E-02 0.1694012E-02
65 -1.335746 2.155143 1.125678 0.2824796E-01 0.1145564E+00 0.1858090E-01 0.1576058E+01 -0.5405750E+01 0.2661555E-01 -0.2459200E-01 0.2023551E-02
68 -2.931206 0.173680 0.244763 0.5434815E-02 0.2271129E-01 0.5464828E-03 0.5097369E+00 -0.2209147E+01 0.4267580E-02 -0.2857339E-02 0.1410241E-02
71 -1.356109 1.100025 2.182919 0.2802296E-01 0.1127502E+00 0.1739096E-01 0.1580105E+01 -0.4091201E+01 0.2621491E-01 -0.2424227E-01 0.1972637E-02
72 -0.537941 -0.558120 1.683175 0.8380429E-02 0.3273467E-01 0.8331393E-03 0.7278619E+00 -0.1416626E+01 0.6448542E-02 -0.4713416E-02 0.1735126E-02
78 -0.639166 -1.656693 0.485837 0.9064063E-02 0.3478816E-01 0.1033822E-02 0.7805245E+00 -0.1530775E+01 0.6929402E-02 -0.5161764E-02 0.1767638E-02
83 -2.229005 -2.209282 -2.039886 0.1109022E-01 0.4912016E-01 0.1626558E-02 0.7737252E+00 -0.1277967E+01 0.9770255E-02 -0.7260472E-02 0.2509784E-02
84 -1.693556 0.568069 -0.473967 0.9746465E-02 0.3780219E-01 0.1200297E-02 0.8106650E+00 -0.1508516E+01 0.7577236E-02 -0.5703925E-02 0.1873311E-02
86 -1.753607 1.686485 -1.763482 0.1179836E-01 0.5801537E-01 0.2267204E-02 0.7262832E+00 -0.1269973E+01 0.1142488E-01 -0.8345914E-02 0.3078965E-02
90 0.043816 -2.955964 0.038339 0.4945850E-02 0.1928078E-01 0.4438462E-03 0.5131253E+00 -0.3660907E+01 0.3625691E-02 -0.2431186E-02 0.1194504E-02
92 0.376368 -1.768906 -0.738624 0.7071220E-02 0.2698370E-01 0.7436950E-03 0.6652765E+00 -0.1922505E+01 0.5245268E-02 -0.3744611E-02 0.1500658E-02
94 -0.527300 0.548093 -1.683382 0.9219857E-02 0.3570414E-01 0.1077428E-02 0.7824109E+00 -0.1516414E+01 0.7114661E-02 -0.5303287E-02 0.1811374E-02
95 0.175267 2.899419 -0.232071 0.5548255E-02 0.2301914E-01 0.5822629E-03 0.5205368E+00 -0.2485487E+01 0.4335786E-02 -0.2916788E-02 0.1418999E-02
100 -0.565230 1.618788 -0.550680 0.8819783E-02 0.3368183E-01 0.9518697E-03 0.7702776E+00 -0.1505180E+01 0.6694654E-02 -0.4968850E-02 0.1725804E-02
101 -0.230604 2.903138 0.155736 0.5504439E-02 0.2288827E-01 0.5473280E-03 0.5166408E+00 -0.2106405E+01 0.4307420E-02 -0.2892773E-02 0.1414647E-02
102 -1.540570 -2.034560 -1.936736 0.1083084E-01 0.4797727E-01 0.1566630E-02 0.7615198E+00 -0.1280972E+01 0.9518530E-02 -0.7042743E-02 0.2475787E-02
104 2.158167 -1.323209 1.139959 0.2613864E-01 0.1049385E+00 0.1593073E-01 0.1511762E+01 -0.6930618E+01 0.2409983E-01 -0.2196504E-01 0.2134791E-02
105 -0.131273 0.140530 2.915694 0.5349328E-02 0.2189281E-01 0.5893794E-03 0.5150036E+00 -0.7317800E+01 0.4118589E-02 -0.2763974E-02 0.1354614E-02
110 -0.337277 -1.271252 -2.701040 0.3684992E-02 0.1452274E-01 0.1649118E-03 0.4171500E+00 -0.1382564E+01 0.2672880E-02 -0.1715075E-02 0.9578049E-03
116 0.159065 -0.143652 2.947617 0.5282701E-02 0.2176304E-01 0.5213500E-03 0.5073649E+00 -0.2461528E+01 0.4087248E-02 -0.2733737E-02 0.1353512E-02
117 1.686764 0.493097 0.568726 0.7224719E-02 0.2808025E-01 0.6171080E-03 0.6625935E+00 -0.1423352E+01 0.5455283E-02 -0.3890503E-02 0.1564780E-02
121 0.519347 1.667698 0.479469 0.8330755E-02 0.3275682E-01 0.8318707E-03 0.7201980E+00 -0.1415255E+01 0.6442446E-02 -0.4695685E-02 0.1746760E-02
122 1.668649 -0.546042 -0.526026 0.8840328E-02 0.3500303E-01 0.9398865E-03 0.7440832E+00 -0.1403166E+01 0.6919054E-02 -0.5087350E-02 0.1831704E-02
127 1.322587 -1.117494 2.156519 0.2565198E-01 0.1010162E+00 0.1363972E-01 0.1522032E+01 -0.3625893E+01 0.2324228E-01 -0.2123051E-01 0.2011773E-02
128 0.464029 -0.775611 -1.770278 0.6048246E-02 0.2350687E-01 0.5481660E-03 0.5885735E+00 -0.1841769E+01 0.4494292E-02 -0.3111866E-02 0.1382426E-02
133 -0.175238 -2.280864 -1.107684 0.7096351E-02 0.2786697E-01 0.7929525E-03 0.6480103E+00 -0.1878856E+01 0.5396915E-02 -0.3827088E-02 0.1569827E-02
134 0.335982 -1.597654 -1.632386 0.5754553E-02 0.2268765E-01 0.4943025E-03 0.5612758E+00 -0.1745136E+01 0.4311859E-02 -0.2951806E-02 0.1360053E-02
135 1.340777 -2.200772 1.080987 0.2987740E-01 0.1197713E+00 0.2000302E-01 0.1655129E+01 -0.4456827E+01 0.2822176E-01 -0.2650069E-01 0.1721069E-02
140 1.094414 1.342984 -2.176350 0.2794272E-01 0.1122574E+00 0.1687631E-01 0.1579475E+01 -0.3539920E+01 0.2609739E-01 -0.2413043E-01 0.1966962E-02
144 1.443745 2.138372 -1.030954 0.2523819E-01 0.9837422E-01 0.1197036E-01 0.1521116E+01 -0.2635706E+01 0.2263064E-01 -0.2066773E-01 0.1962910E-02
145 1.744777 1.788234 1.734873 0.1214691E-01 0.6050373E-01 0.2466714E-02 0.7310389E+00 -0.1270301E+01 0.1192690E-01 -0.8727860E-02 0.3199037E-02
147 2.954372 0.164299 -0.064534 0.5212851E-02 0.2134379E-01 0.5625923E-03 0.5059807E+00 -0.6753105E+01 0.4007279E-02 -0.2678611E-02 0.1328668E-02
149 2.177898 1.338099 -1.079062 0.2659661E-01 0.1068750E+00 0.1588273E-01 0.1527968E+01 -0.4697161E+01 0.2461674E-01 -0.2251472E-01 0.2102020E-02
152 2.965993 -0.130093 0.234680 0.5139253E-02 0.2109765E-01 0.4846136E-03 0.4998954E+00 -0.2361031E+01 0.3955717E-02 -0.2637022E-02 0.1318695E-02
155 1.901954 -1.784565 -1.726412 0.1461066E-01 0.6869133E-01 0.3635910E-02 0.8759806E+00 -0.1408837E+01 0.1395573E-01 -0.1073863E-01 0.3217100E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.774234 -0.511261 -1.761181 0.5577677E-01 0.2244274E+00 0.1325775E+00 0.2500113E+01 0.1847161E-01 0.6078347E-01 -0.6546010E-01 -0.4676627E-02
58 -3.120022 -1.961212 -0.834245 0.1617732E+00 0.6334324E+00 0.1389548E+01 0.5225051E+01 0.9350727E-01 0.2434769E+00 -0.3285957E+00 -0.8511882E-01
61 -3.043599 -0.827234 -1.985803 0.1034931E+00 0.3950444E+00 0.5165146E+00 0.3979419E+01 0.3874335E-02 0.1313427E+00 -0.1639243E+00 -0.3258160E-01
64 -3.252316 3.136446 -0.030259 0.2365888E+00 0.8540004E+00 0.2975555E+01 0.7302618E+01 0.2071171E-02 0.4021850E+00 -0.5908699E+00 -0.1886849E+00
66 -3.213549 0.170788 -3.193383 0.2456059E+00 0.9151353E+00 0.3301093E+01 0.7253137E+01 0.4788601E-02 0.4290893E+00 -0.6293947E+00 -0.2003055E+00
67 -2.931280 -0.049918 0.022764 0.5519184E-02 0.2227926E-01 0.6804526E-03 0.5331350E+00 0.2682356E+01 0.4208120E-02 -0.2846426E-02 0.1361694E-02
69 -3.149160 -0.065047 3.283753 0.2373488E+00 0.8527472E+00 0.2987314E+01 0.7352547E+01 0.3824585E-03 0.4033689E+00 -0.5935509E+00 -0.1901821E+00
70 -2.984608 0.831014 2.055068 0.1133722E+00 0.4419891E+00 0.6359851E+00 0.4140437E+01 0.3277648E-01 0.1499160E+00 -0.1893348E+00 -0.3941874E-01
74 -3.347519 -3.114279 0.092552 0.2362189E+00 0.8588386E+00 0.2983264E+01 0.7242569E+01 0.1888401E-02 0.4023147E+00 -0.5899197E+00 -0.1876050E+00
77 -3.039877 1.958714 0.899902 0.1499666E+00 0.5817365E+00 0.1171147E+01 0.5014310E+01 0.6402325E-01 0.2184981E+00 -0.2915620E+00 -0.7306393E-01
79 0.237945 -1.125802 -1.931617 0.6428793E-02 0.2539054E-01 0.9838148E-03 0.6032401E+00 0.2586248E+00 0.4869949E-02 -0.3392262E-02 0.1477687E-02
80 -2.768184 -0.560209 1.887860 0.1308806E+00 0.5468472E+00 0.9309690E+00 0.4251474E+01 0.5101734E-02 0.1880123E+00 -0.2393128E+00 -0.5130052E-01
81 -0.273305 -1.409436 -3.244280 0.4276660E-02 0.1625629E-01 0.4542527E-03 0.4776388E+00 0.5796584E-01 0.3032908E-02 -0.2001744E-02 0.1031164E-02
87 -2.810746 1.756510 -0.514534 0.1323135E+00 0.5579037E+00 0.9584295E+00 0.4243532E+01 0.1527972E-01 0.1916290E+00 -0.2437821E+00 -0.5215311E-01
88 -1.855905 -1.697215 -0.552628 0.4463114E-01 0.1836033E+00 0.8119028E-01 0.2107638E+01 0.1964755E-01 0.4672427E-01 -0.4754771E-01 -0.8234435E-03
89 -1.646476 -2.756031 -2.374056 0.2588590E-01 0.8077972E-01 0.2474216E-01 0.1932337E+01 0.3482425E-01 0.1996719E-01 -0.1973945E-01 0.2277414E-03
91 -2.201125 -0.915241 -3.061057 0.1499426E+00 0.5671877E+00 0.1175632E+01 0.5141556E+01 0.1252815E+00 0.2160407E+00 -0.2902846E+00 -0.7424383E-01
93 -1.785061 -0.569220 2.842329 0.1485737E+00 0.6230637E+00 0.1227183E+01 0.4609468E+01 0.2903262E-01 0.2235103E+00 -0.2912546E+00 -0.6774436E-01
96 -1.759291 1.696157 0.567147 0.4408347E-01 0.1832687E+00 0.7955650E-01 0.2068479E+01 0.1489265E-01 0.4634010E-01 -0.4686302E-01 -0.5229186E-03
97 -1.979459 0.870769 3.025858 0.1356592E+00 0.5312897E+00 0.9462782E+00 0.4645478E+01 0.5476478E-01 0.1913855E+00 -0.2499487E+00 -0.5856312E-01
103 -0.851592 2.986882 1.945135 0.1293404E+00 0.5081823E+00 0.8670977E+00 0.4485564E+01 0.2641048E-01 0.1796756E+00 -0.2323055E+00 -0.5262998E-01
106 -0.593001 -2.780669 1.787079 0.1668951E+00 0.6993527E+00 0.1594415E+01 0.4984897E+01 0.2679364E-01 0.2618172E+00 -0.3487961E+00 -0.8697898E-01
107 0.505227 -1.774720 1.676226 0.5067090E-01 0.2040764E+00 0.1042898E+00 0.2342887E+01 0.1669246E-01 0.5393474E-01 -0.5685037E-01 -0.2915635E-02
109 1.682927 -1.763383 0.459246 0.4851652E-01 0.1926423E+00 0.9323165E-01 0.2308577E+01 0.1199010E-01 0.5063744E-01 -0.5311431E-01 -0.2476875E-02
111 -0.848720 2.017090 2.969301 0.1348243E+00 0.5307502E+00 0.9531107E+00 0.4602602E+01 0.3226852E-01 0.1902430E+00 -0.2477985E+00 -0.5755548E-01
112 -0.562208 2.753567 -1.794731 0.1521084E+00 0.6350328E+00 0.1279315E+01 0.4703333E+01 0.3051257E-01 0.2302876E+00 -0.3018170E+00 -0.7152939E-01
113 0.544688 1.719350 -1.705189 0.4619398E-01 0.1909275E+00 0.8870787E-01 0.2146448E+01 0.6454790E-02 0.4889691E-01 -0.5006195E-01 -0.1165036E-02
114 -0.006263 2.903767 -0.060717 0.5601257E-02 0.2242388E-01 0.7162086E-03 0.5428898E+00 0.2029179E+01 0.4244550E-02 -0.2883131E-02 0.1361419E-02
115 -0.558771 -0.492282 -0.521277 0.1914176E+00 0.5257389E+00 0.1434497E+01 0.8333216E+01 0.2047657E-01 0.2701688E+00 -0.4089029E+00 -0.1387341E+00
118 0.008244 -3.282427 -1.210478 0.2726209E-01 0.8842221E-01 0.3071708E-01 0.1924496E+01 0.3952899E-02 0.2182738E-01 -0.2154920E-01 0.2781767E-03
119 0.813172 -2.000242 2.984472 0.1242584E+00 0.4887801E+00 0.7940169E+00 0.4362239E+01 0.1997843E-01 0.1703040E+00 -0.2184130E+00 -0.4810898E-01
120 -0.074967 -3.243166 3.147925 0.2471050E+00 0.9099095E+00 0.3315552E+01 0.7369154E+01 0.4354724E-02 0.4310375E+00 -0.6345977E+00 -0.2035602E+00
123 -0.514265 1.716552 1.711282 0.5063641E-01 0.2041111E+00 0.1045150E+00 0.2339833E+01 0.1492478E-01 0.5391792E-01 -0.5680807E-01 -0.2890150E-02
124 1.806780 0.531006 2.789219 0.1088314E+00 0.4569797E+00 0.6248677E+00 0.3740874E+01 0.1199499E-01 0.1473926E+00 -0.1805402E+00 -0.3314766E-01
125 -0.536157 1.785996 -2.761787 0.9991669E-01 0.4162374E+00 0.5133473E+00 0.3561794E+01 0.9082997E-02 0.1311459E+00 -0.1582324E+00 -0.2708655E-01
126 0.120097 -1.987029 -1.047005 0.7515142E-02 0.2872709E-01 0.1304770E-02 0.6916455E+00 0.7314760E+00 0.5615721E-02 -0.4049671E-02 0.1566051E-02
129 -0.042649 3.194841 -3.148973 0.2362246E+00 0.8567866E+00 0.2977822E+01 0.7260206E+01 0.3079854E-02 0.4019831E+00 -0.5897695E+00 -0.1877864E+00
130 0.081437 3.214821 3.142742 0.2464214E+00 0.9066281E+00 0.3294002E+01 0.7361755E+01 0.2299263E-02 0.4292036E+00 -0.6317502E+00 -0.2025466E+00
131 0.440036 0.423570 -0.503542 0.1825755E+00 0.4897670E+00 0.1280628E+01 0.8267247E+01 0.1429527E-02 0.2503372E+00 -0.3782327E+00 -0.1278955E+00
132 0.872479 -3.008873 1.980961 0.1552217E+00 0.6084678E+00 0.1286051E+01 0.5077262E+01 0.5765757E-01 0.2301342E+00 -0.3081515E+00 -0.7801729E-01
136 0.865194 1.976598 -2.958995 0.1117528E+00 0.4328500E+00 0.6116385E+00 0.4127685E+01 0.2857334E-01 0.1465862E+00 -0.1849599E+00 -0.3837369E-01
137 0.560841 2.791597 1.749081 0.1483341E+00 0.6192629E+00 0.1239300E+01 0.4625297E+01 0.1252314E-01 0.2225553E+00 -0.2902948E+00 -0.6773954E-01
138 0.570235 1.816171 2.743913 0.1610402E+00 0.6746678E+00 0.1481631E+01 0.4868709E+01 0.1645910E-01 0.2493097E+00 -0.3299524E+00 -0.8064273E-01
139 0.878806 2.995590 -1.974745 0.1571694E+00 0.6106359E+00 0.1297276E+01 0.5165484E+01 0.7398050E-01 0.2331989E+00 -0.3137388E+00 -0.8053992E-01
142 0.417652 -0.521559 0.420461 0.1797656E+00 0.4774098E+00 0.1228403E+01 0.8264811E+01 0.4199295E-02 0.2439726E+00 -0.3685927E+00 -0.1246201E+00
143 1.747093 0.515412 -1.746180 0.4602987E-01 0.1840308E+00 0.8223801E-01 0.2213718E+01 0.2537463E-01 0.4764647E-01 -0.4928525E-01 -0.1638776E-02
146 1.213310 -2.334549 -1.995384 0.4801225E-01 0.1273366E+00 0.9575892E-01 0.3432259E+01 0.1535246E-01 0.3943327E-01 -0.4703239E-01 -0.7599124E-02
148 1.218708 -1.820533 -2.570743 0.3056540E+00 -0.1524211E+01 0.5156224E+01 -0.6270251E+01 0.3452705E-02 0.1441809E+00 -0.6694146E+00 -0.5252337E+00
151 2.785354 0.538354 1.877113 0.1059938E+00 0.4397205E+00 0.5855944E+00 0.3720238E+01 0.1395476E-01 0.1414478E+00 -0.1729655E+00 -0.3151766E-01
153 1.809078 -2.841621 -0.621431 0.2093025E+00 0.8077229E+00 0.2411025E+01 0.6294697E+01 0.3661774E-02 0.3464693E+00 -0.4910078E+00 -0.1445385E+00
154 1.988718 -2.991988 0.825545 0.1235686E+00 0.4807094E+00 0.7810097E+00 0.4394513E+01 0.1998010E-01 0.1681384E+00 -0.2160994E+00 -0.4796103E-01
156 1.765515 1.690133 -0.509333 0.3852796E-01 0.1580637E+00 0.5722428E-01 0.1916054E+01 0.2752854E-01 0.3896306E-01 -0.3841019E-01 0.5528687E-03
157 2.957269 0.105588 -0.003871 0.5214636E-02 0.2105865E-01 0.5953550E-03 0.5131244E+00 0.6501918E+01 0.3960012E-02 -0.2655363E-02 0.1304650E-02
158 1.823511 2.770930 0.553706 0.1269734E+00 0.5279445E+00 0.8670762E+00 0.4186774E+01 0.2385773E-02 0.1800901E+00 -0.2281941E+00 -0.4810396E-01
159 2.035397 2.958781 -0.828180 0.1046985E+00 0.4074539E+00 0.5335638E+00 0.3933405E+01 0.2048235E-01 0.1346874E+00 -0.1675113E+00 -0.3282390E-01
160 1.934552 -0.618176 -2.819054 0.1575879E+00 0.6037842E+00 0.1322482E+01 0.5247303E+01 0.1139233E+00 0.2326407E+00 -0.3143352E+00 -0.8169460E-01
161 1.959710 -0.881033 3.040409 0.1482665E+00 0.5780074E+00 0.1146892E+01 0.4951669E+01 0.5710030E-01 0.2155888E+00 -0.2866758E+00 -0.7108695E-01
162 1.716218 -0.603822 1.740160 0.3683781E-01 0.1529552E+00 0.5170929E-01 0.1837406E+01 0.3546499E-01 0.3720258E-01 -0.3616634E-01 0.1036234E-02
163 2.815363 1.812986 0.624680 0.1576373E+00 0.6623523E+00 0.1395770E+01 0.4785812E+01 0.3499805E-01 0.2424710E+00 -0.3193538E+00 -0.7688288E-01
164 2.782430 -1.786114 -0.591384 0.1464149E+00 0.6044935E+00 0.1190532E+01 0.4636572E+01 0.1143041E-01 0.2175313E+00 -0.2839393E+00 -0.6640795E-01
165 2.958255 -1.978732 0.826165 0.9072152E-01 0.3598136E+00 0.3973893E+00 0.3507945E+01 0.7841667E-02 0.1125609E+00 -0.1351683E+00 -0.2260746E-01
166 3.030479 1.984262 -0.810045 0.1426784E+00 0.5583931E+00 0.1058888E+01 0.4807695E+01 0.5170658E-01 0.2049232E+00 -0.2702480E+00 -0.6532489E-01
167 3.278628 0.000083 -3.201013 0.2463854E+00 0.8987833E+00 0.3270027E+01 0.7424201E+01 0.2876057E-02 0.4278284E+00 -0.6309609E+00 -0.2031326E+00
168 3.175004 0.000505 3.266952 0.2369692E+00 0.8436948E+00 0.2955265E+01 0.7411642E+01 0.4651550E-02 0.4011643E+00 -0.5914049E+00 -0.1902406E+00
169 3.022933 0.868153 -1.984991 0.1295025E+00 0.5200195E+00 0.8894671E+00 0.4392623E+01 0.2218297E-01 0.1818470E+00 -0.2336891E+00 -0.5184212E-01
170 3.192864 -3.196193 -0.111906 0.2422995E+00 0.8909710E+00 0.3173607E+01 0.7283451E+01 0.1051244E-01 0.4188845E+00 -0.6150262E+00 -0.1961417E+00
171 -2.032118 2.961464 0.852715 0.1396205E+00 0.5461209E+00 0.1007419E+01 0.4741397E+01 0.5508655E-01 0.1989108E+00 -0.2612914E+00 -0.6238060E-01
172 -2.854353 -1.778206 0.596394 0.1341888E+00 0.5562386E+00 0.9749303E+00 0.4357251E+01 0.1653868E-01 0.1936927E+00 -0.2483258E+00 -0.5463308E-01
173 -2.780872 0.550541 -1.801711 0.1398451E+00 0.5876201E+00 0.1101811E+01 0.4418367E+01 0.5179455E-02 0.2061167E+00 -0.2653285E+00 -0.5921171E-01
174 -2.100238 -3.032651 -0.764715 0.1290904E+00 0.4616437E+00 0.7959355E+00 0.4921863E+01 0.1162784E+00 0.1716134E+00 -0.2278159E+00 -0.5620249E-01
175 -1.901333 -2.729575 0.562691 0.1008642E+00 0.4180876E+00 0.5230184E+00 0.3602253E+01 0.1820532E-01 0.1324337E+00 -0.1603454E+00 -0.2791176E-01
176 -1.856741 2.715966 -0.542651 0.1065700E+00 0.4424891E+00 0.5902286E+00 0.3730515E+01 0.6515500E-02 0.1425279E+00 -0.1744334E+00 -0.3190558E-01
177 -1.684262 -2.206347 -3.073616 0.3220686E+00 -0.1653122E+01 0.5794552E+01 -0.6307960E+01 0.2254255E-02 0.1589725E+00 -0.7312253E+00 -0.5722529E+00
178 -0.559284 -1.823166 2.779491 0.1233415E+00 0.5130011E+00 0.8277117E+00 0.4105288E+01 0.1604892E-01 0.1732509E+00 -0.2182515E+00 -0.4500062E-01
179 -0.074088 0.084738 2.923285 0.5350789E-02 0.2164597E-01 0.6230022E-03 0.5211135E+00 0.7227279E+01 0.4077663E-02 -0.2743832E-02 0.1333831E-02
180 -0.495782 0.438145 0.449873 0.1798720E+00 0.4807059E+00 0.1235183E+01 0.8216238E+01 0.7056149E-02 0.2446841E+00 -0.3691917E+00 -0.1245076E+00
181 2.014802 0.837231 -3.009674 0.1578613E+00 0.6198537E+00 0.1341298E+01 0.5126055E+01 0.5412198E-01 0.2357008E+00 -0.3164381E+00 -0.8073735E-01
182 3.234898 3.174341 0.112377 0.2371976E+00 0.8456364E+00 0.2965551E+01 0.7406506E+01 0.1176771E-02 0.4019065E+00 -0.5924040E+00 -0.1904974E+00
183 2.991405 -0.868034 2.046653 0.1708080E+00 0.6628364E+00 0.1553397E+01 0.5466639E+01 0.6667637E-01 0.2614514E+00 -0.3571936E+00 -0.9574228E-01
184 -1.791297 0.545695 -2.813273 0.1723444E+00 0.7111655E+00 0.1689747E+01 0.5171753E+01 0.2484986E-01 0.2717764E+00 -0.3657615E+00 -0.9398505E-01
185 -1.708559 0.515122 1.780926 0.4247852E-01 0.1750997E+00 0.7231730E-01 0.2035214E+01 0.1786810E-01 0.4403185E-01 -0.4428876E-01 -0.2569124E-03
186 -0.853651 -3.433239 -1.263149 0.3199828E+00 -0.1661646E+01 0.5721444E+01 -0.6208006E+01 0.4616936E-02 0.1528719E+00 -0.7211554E+00 -0.5682835E+00
187 2.820607 -0.531950 -1.795357 0.1303703E+00 0.5365448E+00 0.9211821E+00 0.4304985E+01 0.1906616E-01 0.1856665E+00 -0.2371969E+00 -0.5153033E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
73 -2.368367 0.018542 0.095339 0.4823140E-02 0.1981818E-01 0.1941659E-03 0.4787394E+00 -0.3794826E+00 0.3698352E-02 -0.2442160E-02 0.1256192E-02
75 1.134242 1.055217 1.070444 0.4624575E-02 0.1805149E-01 0.1209068E-03 0.4900267E+00 -0.2425734E+00 0.3377153E-02 -0.2241434E-02 0.1135720E-02
76 -1.154127 -1.091548 1.148936 0.5178858E-02 0.2007842E-01 0.1470724E-03 0.5320351E+00 -0.2204308E+00 0.3791505E-02 -0.2563404E-02 0.1228101E-02
82 -1.911527 -1.987821 -1.895170 0.1029859E-01 0.4647584E-01 0.8645305E-03 0.7227959E+00 -0.6041553E+00 0.9145663E-02 -0.6672366E-02 0.2473297E-02
85 0.048450 -0.054165 2.319170 0.4508605E-02 0.1845842E-01 0.1563559E-03 0.4593627E+00 -0.3441528E+00 0.3429699E-02 -0.2244794E-02 0.1184905E-02
98 -1.128242 1.115500 -1.135108 0.5474445E-02 0.2117055E-01 0.1651209E-03 0.5534961E+00 -0.2485760E+00 0.4016667E-02 -0.2740697E-02 0.1275970E-02
99 -0.010316 2.278292 -0.030993 0.4692555E-02 0.1913906E-01 0.1682222E-03 0.4735599E+00 -0.3337303E+00 0.3567488E-02 -0.2350212E-02 0.1217276E-02
108 -0.109765 -2.372086 -0.163756 0.4125053E-02 0.1649859E-01 0.1177760E-03 0.4431481E+00 -0.3908348E+00 0.3054403E-02 -0.1984159E-02 0.1070244E-02
141 0.964435 -1.173543 -1.236495 0.4566228E-02 0.1771803E-01 0.1452987E-03 0.4887953E+00 -0.5514827E+00 0.3313859E-02 -0.2198210E-02 0.1115649E-02
150 2.319025 0.008258 0.090334 0.4321955E-02 0.1769437E-01 0.1415968E-03 0.4465929E+00 -0.3192831E+00 0.3278319E-02 -0.2133046E-02 0.1145273E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 107 1 13 2.365431 2.367097 30
2 178 1 24 1.990483 1.990854 27
3 106 1 26 1.870923 1.871405 26
4 119 1 33 1.998579 1.999255 28
5 132 1 39 1.910650 1.911265 27
6 120 1 41 1.732452 1.732457 22
7 142 2 13 1.713493 1.713510 23
8 115 2 14 1.685235 1.685282 23
9 131 2 15 1.706608 1.706620 26
10 180 2 16 1.712839 1.712845 22
11 113 3 15 2.384598 2.386327 30
12 125 3 23 2.051189 2.051672 28
13 112 3 25 1.882502 1.883086 28
14 136 3 34 2.020002 2.020810 27
15 139 3 40 1.881402 1.882049 27
16 129 3 43 1.722576 1.722595 24
17 123 4 16 2.363316 2.365069 32
18 138 4 22 1.885503 1.885918 29
19 137 4 27 1.917353 1.917797 29
20 111 4 35 1.966971 1.967570 27
21 103 4 38 1.983977 1.984648 27
22 130 4 44 1.733572 1.733580 24
23 109 5 13 2.384410 2.385956 30
24 164 5 18 1.923305 1.923692 27
25 153 5 28 1.795410 1.795495 27
26 165 5 29 2.125655 2.126291 29
27 154 5 39 2.001395 2.002068 26
28 170 5 45 1.740090 1.740109 24
29 156 6 15 2.459302 2.461085 33
30 163 6 20 1.867835 1.868361 29
31 158 6 27 1.955491 1.956034 30
32 166 6 31 1.919606 1.920413 27
33 159 6 40 2.046152 2.046921 28
34 182 6 46 1.721372 1.721385 25
35 96 7 16 2.404087 2.405831 30
36 87 7 19 1.936299 1.936920 29
37 176 7 25 2.025834 2.026341 29
38 77 7 32 1.900537 1.901190 29
39 171 7 38 1.929129 1.929894 28
40 64 7 47 1.722102 1.722123 23
41 88 8 14 2.396400 2.398650 30
42 172 8 17 1.932112 1.932829 26
43 175 8 26 2.048412 2.048932 27
44 58 8 30 1.868804 1.869490 25
45 174 8 37 1.973140 1.974666 26
46 74 8 48 1.722439 1.722461 23
47 56 9 14 2.321858 2.323734 30
48 173 9 19 1.940347 1.940753 27
49 184 9 23 1.859544 1.859951 24
50 61 9 30 2.075508 2.076083 27
51 91 9 36 1.930656 1.932148 26
52 66 9 49 1.734507 1.734516 23
53 185 10 16 2.419723 2.421248 31
54 80 10 17 1.943336 1.943942 26
55 93 10 24 1.891515 1.892114 28
56 70 10 32 2.013715 2.014562 26
57 97 10 35 1.940531 1.941338 28
58 69 10 50 1.720946 1.720961 24
59 162 11 13 2.477678 2.479289 31
60 151 11 20 2.027214 2.027780 28
61 124 11 22 2.016586 2.017208 28
62 183 11 29 1.848470 1.849069 24
63 161 11 33 1.903484 1.904172 26
64 168 11 51 1.721701 1.721718 22
65 143 12 15 2.403511 2.405358 29
66 187 12 18 1.969669 1.970144 27
67 160 12 21 1.908541 1.909875 28
68 169 12 31 1.980853 1.981468 27
69 181 12 34 1.904068 1.904684 26
70 167 12 42 1.733782 1.733787 22
71 79 14 21 3.206487 3.233119 35
72 126 14 28 3.129360 3.135464 33
73 67 17 19 3.247572 3.255887 35
74 157 18 20 3.277351 3.288245 35
75 81 21 36 3.322855 3.327696 35
76 148 21 54 1.008201 1.008293 19
77 179 22 24 3.265472 3.279900 35
78 114 25 27 3.237774 3.244774 35
79 118 28 53 1.889364 1.890325 27
80 146 28 54 1.674594 1.678560 25
81 177 36 52 0.992693 0.992822 22
82 89 37 52 1.955841 1.966735 30
83 186 37 53 0.996924 0.997077 23

Timing

Factor
Cpu 213665.83
System 696.19
Elapsed 215408.02


Report data Creative Commons License
This HTML file Creative Commons License