GENERAL INFO

Title: /AsMoW As01Mo06W06O40-0H-iso-1612800
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115666
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 1.47
System 0.09
Elapsed 3.99

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.61
System 0.06
Elapsed 2.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.44

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.07
Elapsed 3.89

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -380.5431 eV
Kinetic Energy 412.8512 eV
Coulomb (Steric+OrbInt) Energy -111.6562 eV
XC Energy -360.5581 eV
Solvation -10.3124 eV
Total Bonding Energy -450.2186 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000080539
Orthogonalized Fragments: 0.00054711382335
SCF: 0.00027552657929

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
-0.00174031 1.28790854 -0.00230764 1.28791178

Quadrupole moment

XX YY ZZ XY XZ YZ
1.75098270 -0.00064120 0.50560225 -9.30962756 -0.00212288 7.55864486

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.732718 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.199 41.398 228.109 318.705
Internal Energy (kcal.mol-1): 0.889 0.889 123.495 125.272
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.090 229.051
G (kJ.mol-1 // kcal.mol-1) -43310.4 // -10351.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.110923 -2.497921 2.594101
W -0.111008 -2.497985 -2.593966
W 2.507761 -2.598010 0.109825
W 2.481580 2.604728 -0.111720
W -2.481500 2.604788 0.111597
W -2.507916 -2.597960 -0.109731
Mo 0.107065 2.500504 -2.634175
Mo -0.106969 2.500785 2.634131
Mo -2.621260 -0.109010 -2.512565
Mo -2.617769 0.105714 2.508826
Mo 2.621149 -0.108918 2.512537
Mo 2.617800 0.105566 -2.508880
O 0.974819 -0.985615 0.975822
O -0.974916 -0.985574 -0.975790
O 0.984142 0.980451 -0.973147
O -0.984085 0.980491 0.973083
O -3.013825 -1.178317 1.135153
O 3.013721 -1.178490 -1.135056
O -2.995654 1.163741 -1.137494
O 2.995665 1.163675 1.137353
O 1.161108 -1.134144 -2.997179
O 1.170984 1.145563 3.019699
O -1.170920 1.145361 -3.019697
O -1.161240 -1.133971 2.997188
O -1.138353 3.004354 -1.168107
O -1.138638 -2.999917 1.164445
O 1.138536 3.004418 1.168012
O 1.138454 -2.999943 -1.164269
O 3.422009 -1.543517 1.500121
O -3.422128 -1.543513 -1.500057
O 3.415689 1.531283 -1.497700
O -3.415609 1.531563 1.497576
O 1.533355 -1.497887 3.416536
O 1.543159 1.504701 -3.426100
O -1.543037 1.504977 3.426016
O -1.533526 -1.498091 -3.416433
O -1.499879 -3.413211 -1.534965
O -1.504616 3.417183 1.540365
O 1.499745 -3.413138 1.535272
O 1.504869 3.417042 -1.540555
O -0.209470 -3.689394 3.800081
O 0.209471 -3.689590 -3.799801
O -0.210662 3.695372 -3.822086
O 0.210881 3.695722 3.821943
O 3.696893 -3.806505 -0.205971
O 3.686032 3.800284 0.204521
O -3.685790 3.800483 -0.204697
O -3.697123 -3.806368 0.206134
O -3.816554 0.213442 -3.697584
O -3.808063 -0.216864 3.699247
O 3.816520 0.213547 3.697480
O 3.808081 -0.217298 -3.699223
As -0.000001 0.004814 -0.000018

Total CPs

Type CP Number
3,-3 53
3,-1 82
3,+1 40
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.110923 -2.497921 2.594101 0.4361414E+07
2 -0.111008 -2.497985 -2.593966 0.4361414E+07
3 2.507761 -2.598010 0.109825 0.4361414E+07
4 2.481580 2.604728 -0.111720 0.4361414E+07
5 -2.481500 2.604788 0.111597 0.4361414E+07
6 -2.507916 -2.597960 -0.109731 0.4361414E+07
7 0.107065 2.500504 -2.634175 0.1240648E+06
8 -0.106969 2.500785 2.634131 0.1240648E+06
9 -2.621260 -0.109010 -2.512565 0.1240648E+06
10 -2.617769 0.105714 2.508826 0.1240648E+06
11 2.621149 -0.108918 2.512537 0.1240648E+06
12 2.617800 0.105566 -2.508880 0.1240648E+06
13 0.974819 -0.985615 0.975822 0.3190152E+03
14 -0.974916 -0.985574 -0.975790 0.3190152E+03
15 0.984142 0.980451 -0.973147 0.3190293E+03
16 -0.984085 0.980491 0.973083 0.3190294E+03
17 -3.013825 -1.178317 1.135153 0.3189521E+03
18 3.013721 -1.178490 -1.135056 0.3189520E+03
19 -2.995654 1.163741 -1.137494 0.3189639E+03
20 2.995665 1.163675 1.137353 0.3189639E+03
21 1.161108 -1.134144 -2.997179 0.3189411E+03
22 1.170984 1.145563 3.019699 0.3190249E+03
23 -1.170920 1.145361 -3.019697 0.3190249E+03
24 -1.161240 -1.133971 2.997188 0.3189411E+03
25 -1.138353 3.004354 -1.168107 0.3189453E+03
26 -1.138638 -2.999917 1.164445 0.3188791E+03
27 1.138536 3.004418 1.168012 0.3189453E+03
28 1.138454 -2.999943 -1.164269 0.3188791E+03
29 3.422009 -1.543517 1.500121 0.3190576E+03
30 -3.422128 -1.543513 -1.500057 0.3190576E+03
31 3.415689 1.531283 -1.497700 0.3190701E+03
32 -3.415609 1.531563 1.497576 0.3190700E+03
33 1.533355 -1.497887 3.416536 0.3190469E+03
34 1.543159 1.504701 -3.426100 0.3191228E+03
35 -1.543037 1.504977 3.426016 0.3191228E+03
36 -1.533526 -1.498091 -3.416433 0.3190469E+03
37 -1.499879 -3.413211 -1.534965 0.3189881E+03
38 -1.504616 3.417183 1.540365 0.3190510E+03
39 1.499745 -3.413138 1.535272 0.3189881E+03
40 1.504869 3.417042 -1.540555 0.3190510E+03
41 -0.209470 -3.689394 3.800081 0.3194001E+03
42 0.209471 -3.689590 -3.799801 0.3194001E+03
43 -0.210662 3.695372 -3.822086 0.3195479E+03
44 0.210881 3.695722 3.821943 0.3195479E+03
45 3.696893 -3.806505 -0.205971 0.3194036E+03
46 3.686032 3.800284 0.204521 0.3193986E+03
47 -3.685790 3.800483 -0.204697 0.3193986E+03
48 -3.697123 -3.806368 0.206134 0.3194036E+03
49 -3.816554 0.213442 -3.697584 0.3195507E+03
50 -3.808063 -0.216864 3.699247 0.3195510E+03
51 3.816520 0.213547 3.697480 0.3195506E+03
52 3.808081 -0.217298 -3.699223 0.3195510E+03
53 -0.000001 0.004814 -0.000018 0.4276078E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.763413 -0.538667 -1.711662 0.4237323E-01 0.1787641E+00 0.7386003E-01 0.1985266E+01 0.8146665E-02 0.4458129E-01 -0.4447154E-01 0.1097447E-03
55 -1.704715 -1.753260 -0.532886 0.4774222E-01 0.1942077E+00 0.9142748E-01 0.2229382E+01 0.1434693E-01 0.5040808E-01 -0.5226423E-01 -0.1856157E-02
58 -3.022653 -0.867657 -1.965791 0.1389893E+00 0.5443040E+00 0.9975373E+00 0.4721433E+01 0.5710721E-01 0.1977963E+00 -0.2595166E+00 -0.6172029E-01
63 -3.133632 3.251996 -0.058920 0.2513178E+00 0.9191435E+00 0.3420673E+01 0.7503583E+01 0.1963273E-02 0.4405602E+00 -0.6513345E+00 -0.2107743E+00
65 -2.899529 -0.016571 -0.010719 0.5344345E-02 0.2151250E-01 0.6374007E-03 0.5232947E+00 0.2793019E+01 0.4054475E-02 -0.2730824E-02 0.1323651E-02
67 -2.807605 -0.573798 1.780100 0.1374596E+00 0.5794234E+00 0.1040795E+01 0.4354205E+01 0.1846149E-01 0.2016926E+00 -0.2585293E+00 -0.5683673E-01
68 -3.254529 -0.066018 3.146087 0.2417497E+00 0.8638775E+00 0.3096554E+01 0.7483491E+01 0.3002857E-03 0.4133470E+00 -0.6107247E+00 -0.1973777E+00
69 -3.260766 0.062786 -3.146949 0.2419696E+00 0.8623831E+00 0.3096061E+01 0.7507825E+01 0.1677219E-02 0.4135064E+00 -0.6114171E+00 -0.1979106E+00
70 -2.799612 0.565328 -1.782926 0.1413204E+00 0.5951949E+00 0.1102678E+01 0.4439105E+01 0.2137948E-01 0.2092880E+00 -0.2697773E+00 -0.6048927E-01
73 -3.017615 0.860314 1.962319 0.1420354E+00 0.5558502E+00 0.1045702E+01 0.4793466E+01 0.6163593E-01 0.2036604E+00 -0.2683582E+00 -0.6469785E-01
75 -3.151956 -3.252298 0.060623 0.2524971E+00 0.9196443E+00 0.3443179E+01 0.7558239E+01 0.1396774E-02 0.4428945E+00 -0.6558780E+00 -0.2129835E+00
76 -2.739420 1.834926 -0.549474 0.1280120E+00 0.5356274E+00 0.9012539E+00 0.4183132E+01 0.1379447E-01 0.1826296E+00 -0.2313523E+00 -0.4872273E-01
77 -1.766133 0.533438 1.707146 0.4328460E-01 0.1827353E+00 0.7783720E-01 0.2012240E+01 0.1638168E-01 0.4577702E-01 -0.4587022E-01 -0.9319377E-04
78 -2.959283 2.022324 0.844062 0.1285122E+00 0.5034200E+00 0.8530945E+00 0.4479781E+01 0.2349462E-01 0.1778705E+00 -0.2298860E+00 -0.5201547E-01
79 -2.975183 -2.025277 -0.846186 0.1337511E+00 0.5250117E+00 0.9327295E+00 0.4591342E+01 0.2751716E-01 0.1879398E+00 -0.2446267E+00 -0.5668688E-01
80 -2.761042 -1.838754 0.550958 0.1347792E+00 0.5642981E+00 0.1008708E+01 0.4326558E+01 0.1124053E-01 0.1957775E+00 -0.2504805E+00 -0.5470301E-01
83 -1.959794 -3.013073 -0.868858 0.1488288E+00 0.5869721E+00 0.1180940E+01 0.4906899E+01 0.4496071E-01 0.2178375E+00 -0.2889321E+00 -0.7109453E-01
84 -1.774927 -2.795390 0.570268 0.1493677E+00 0.6305534E+00 0.1267495E+01 0.4595354E+01 0.1263826E-01 0.2258262E+00 -0.2940141E+00 -0.6818788E-01
89 2.899499 -0.016722 0.010737 0.5345174E-02 0.2151588E-01 0.6376508E-03 0.5233479E+00 0.2790227E+01 0.4055158E-02 -0.2731347E-02 0.1323811E-02
90 -1.695828 1.753114 0.531517 0.4950636E-01 0.2021132E+00 0.1002997E+00 0.2275726E+01 0.1303762E-01 0.5285031E-01 -0.5517230E-01 -0.2321995E-02
92 -1.950147 3.019239 0.874000 0.1547185E+00 0.6073043E+00 0.1281096E+01 0.5059533E+01 0.5179793E-01 0.2292456E+00 -0.3066650E+00 -0.7741948E-01
95 0.000149 2.899110 -0.000112 0.5439904E-02 0.2171462E-01 0.6506830E-03 0.5339652E+00 0.2773573E+01 0.4102222E-02 -0.2775789E-02 0.1326433E-02
96 0.028301 -0.014869 2.906058 0.5378190E-02 0.2148213E-01 0.6406747E-03 0.5295773E+00 0.2680496E+01 0.4054374E-02 -0.2738215E-02 0.1316159E-02
97 -1.761707 2.800316 -0.573079 0.1555551E+00 0.6533485E+00 0.1375978E+01 0.4745427E+01 0.1779105E-01 0.2380755E+00 -0.3128139E+00 -0.7473836E-01
98 -1.852214 0.549486 -2.762352 0.1184661E+00 0.4911899E+00 0.7432055E+00 0.4008857E+01 0.5374512E-02 0.1639113E+00 -0.2050250E+00 -0.4111377E-01
100 -2.037351 0.840329 2.971936 0.1207515E+00 0.4685019E+00 0.7284462E+00 0.4338998E+01 0.3481411E-01 0.1627848E+00 -0.2084442E+00 -0.4565937E-01
107 -0.869056 -1.954505 -3.013102 0.1503283E+00 0.5898577E+00 0.1202588E+01 0.4965166E+01 0.4727887E-01 0.2203405E+00 -0.2932166E+00 -0.7287609E-01
109 -1.845834 -0.545985 2.748949 0.1209935E+00 0.5060568E+00 0.7839394E+00 0.4030424E+01 0.2366712E-02 0.1693271E+00 -0.2121400E+00 -0.4281291E-01
110 -0.839971 2.963050 2.043103 0.1180019E+00 0.4590787E+00 0.6929865E+00 0.4261291E+01 0.3102920E-01 0.1580243E+00 -0.2012789E+00 -0.4325461E-01
115 -0.846360 -2.965897 -2.018497 0.1329829E+00 0.5230264E+00 0.9218925E+00 0.4564737E+01 0.2541977E-01 0.1866493E+00 -0.2425420E+00 -0.5589271E-01
116 -0.570923 1.780946 -2.817780 0.1446426E+00 0.6054017E+00 0.1153172E+01 0.4536591E+01 0.2496665E-01 0.2153361E+00 -0.2793218E+00 -0.6398570E-01
117 -0.536107 1.708083 1.768279 0.4233001E-01 0.1782270E+00 0.7364972E-01 0.1987865E+01 0.9626807E-02 0.4446664E-01 -0.4437653E-01 0.9011631E-04
118 -0.867307 1.963223 3.031282 0.1432679E+00 0.5580618E+00 0.1062159E+01 0.4843719E+01 0.6177323E-01 0.2056392E+00 -0.2717630E+00 -0.6612378E-01
119 0.546380 2.749651 1.857367 0.1167302E+00 0.4874561E+00 0.7246291E+00 0.3941395E+01 0.4635007E-02 0.1612951E+00 -0.2007261E+00 -0.3943104E-01
121 -0.551293 -2.749720 1.830323 0.1314478E+00 0.5529662E+00 0.9599223E+00 0.4234840E+01 0.1133415E-01 0.1897328E+00 -0.2412241E+00 -0.5149129E-01
122 -0.568689 -1.767376 2.791464 0.1514807E+00 0.6359302E+00 0.1298858E+01 0.4664437E+01 0.1463438E-01 0.2295824E+00 -0.3001822E+00 -0.7059982E-01
123 -0.532993 -1.705062 -1.745985 0.4884576E-01 0.1994200E+00 0.9705157E-01 0.2255395E+01 0.1214081E-01 0.5197712E-01 -0.5409923E-01 -0.2122117E-02
124 0.532902 -1.705051 1.746066 0.4884471E-01 0.1994210E+00 0.9704928E-01 0.2255302E+01 0.1213969E-01 0.5197662E-01 -0.5409798E-01 -0.2121362E-02
125 -0.546239 2.749484 -1.857434 0.1167418E+00 0.4875017E+00 0.7247787E+00 0.3941676E+01 0.4628765E-02 0.1613159E+00 -0.2007563E+00 -0.3944043E-01
127 0.867418 1.962949 -3.031344 0.1432549E+00 0.5580273E+00 0.1061984E+01 0.4843285E+01 0.6176839E-01 0.2056164E+00 -0.2717260E+00 -0.6610961E-01
129 -0.469042 -0.472496 -0.469741 0.1859352E+00 0.5129607E+00 0.1371699E+01 0.8137014E+01 0.2579974E-02 0.2594088E+00 -0.3905774E+00 -0.1311686E+00
133 -0.474500 0.474982 0.468358 0.1880309E+00 0.5209156E+00 0.1410431E+01 0.8163842E+01 0.2671460E-02 0.2640140E+00 -0.3977990E+00 -0.1337851E+00
134 0.061796 -3.143263 -3.246822 0.2520141E+00 0.9194986E+00 0.3433325E+01 0.7535351E+01 0.1748538E-02 0.4419475E+00 -0.6540203E+00 -0.2120728E+00
135 1.766175 0.533349 -1.707207 0.4328304E-01 0.1827331E+00 0.7783197E-01 0.2012143E+01 0.1638425E-01 0.4577573E-01 -0.4586819E-01 -0.9245448E-04
138 -0.000102 -2.892996 0.000072 0.5510011E-02 0.2211749E-01 0.6701026E-03 0.5355477E+00 0.3075830E+01 0.4179788E-02 -0.2830205E-02 0.1349583E-02
140 0.846256 -2.965836 2.018716 0.1330257E+00 0.5232047E+00 0.9225766E+00 0.4565633E+01 0.2544501E-01 0.1867325E+00 -0.2426638E+00 -0.5593131E-01
141 -0.061835 -3.143128 3.247036 0.2520180E+00 0.9195119E+00 0.3433455E+01 0.7535437E+01 0.1747642E-02 0.4419571E+00 -0.6540363E+00 -0.2120792E+00
142 0.551156 -2.749768 -1.830163 0.1314606E+00 0.5530327E+00 0.9601671E+00 0.4235015E+01 0.1133394E-01 0.1897597E+00 -0.2412612E+00 -0.5150152E-01
143 0.568587 -1.767494 -2.791396 0.1515134E+00 0.6360585E+00 0.1299447E+01 0.4665175E+01 0.1464817E-01 0.2296483E+00 -0.3002819E+00 -0.7063364E-01
145 0.570999 1.781184 2.817758 0.1446280E+00 0.6053196E+00 0.1152888E+01 0.4536444E+01 0.2495798E-01 0.2153032E+00 -0.2792765E+00 -0.6397330E-01
146 0.536179 1.707919 -1.768327 0.4234806E-01 0.1783052E+00 0.7372559E-01 0.1988406E+01 0.9625916E-02 0.4449016E-01 -0.4440402E-01 0.8613695E-04
147 0.840144 2.962843 -2.043225 0.1179764E+00 0.4589716E+00 0.6926396E+00 0.4260746E+01 0.3102012E-01 0.1579770E+00 -0.2012111E+00 -0.4323409E-01
148 0.062305 3.140487 3.269561 0.2414196E+00 0.8615106E+00 0.3084503E+01 0.7486982E+01 0.1113204E-02 0.4123399E+00 -0.6093021E+00 -0.1969622E+00
149 -0.062142 3.140170 -3.269657 0.2414205E+00 0.8615471E+00 0.3084625E+01 0.7486713E+01 0.1115632E-02 0.4123477E+00 -0.6093086E+00 -0.1969609E+00
151 0.468997 -0.472517 0.469735 0.1859325E+00 0.5129374E+00 0.1371613E+01 0.8137187E+01 0.2581292E-02 0.2594007E+00 -0.3905671E+00 -0.1311664E+00
152 -0.028266 -0.014981 -2.906071 0.5379777E-02 0.2148799E-01 0.6411614E-03 0.5296933E+00 0.2672437E+01 0.4055584E-02 -0.2739170E-02 0.1316414E-02
153 0.474527 0.474962 -0.468408 0.1880199E+00 0.5208492E+00 0.1410151E+01 0.8164085E+01 0.2672184E-02 0.2639856E+00 -0.3977589E+00 -0.1337733E+00
155 1.704589 -1.753305 0.532948 0.4774829E-01 0.1942361E+00 0.9145757E-01 0.2229528E+01 0.1433533E-01 0.5041664E-01 -0.5227425E-01 -0.1857606E-02
156 0.868924 -1.954366 3.013221 0.1503304E+00 0.5898570E+00 0.1202606E+01 0.4965290E+01 0.4728126E-01 0.2203433E+00 -0.2932224E+00 -0.7287906E-01
158 1.845786 -0.546141 -2.748966 0.1209576E+00 0.5059004E+00 0.7834185E+00 0.4029676E+01 0.2369422E-02 0.1692590E+00 -0.2120429E+00 -0.4278391E-01
160 1.763312 -0.538642 1.711661 0.4237366E-01 0.1787639E+00 0.7386053E-01 0.1985303E+01 0.8151427E-02 0.4458149E-01 -0.4447202E-01 0.1094707E-03
162 1.959652 -3.013055 0.869057 0.1487935E+00 0.5868330E+00 0.1180323E+01 0.4906125E+01 0.4494095E-01 0.2177670E+00 -0.2888258E+00 -0.7105875E-01
163 1.774755 -2.795432 -0.570132 0.1493811E+00 0.6306263E+00 0.1267793E+01 0.4595513E+01 0.1264343E-01 0.2258565E+00 -0.2940565E+00 -0.6819994E-01
164 2.037425 0.840118 -2.972014 0.1207882E+00 0.4686476E+00 0.7289504E+00 0.4339844E+01 0.3481583E-01 0.1628520E+00 -0.2085421E+00 -0.4569010E-01
165 1.695894 1.753067 -0.531612 0.4950846E-01 0.2021255E+00 0.1003121E+00 0.2275749E+01 0.1305037E-01 0.5285372E-01 -0.5517604E-01 -0.2322329E-02
166 1.761840 2.800324 0.572973 0.1555663E+00 0.6533872E+00 0.1376169E+01 0.4745718E+01 0.1780030E-01 0.2380975E+00 -0.3128482E+00 -0.7475072E-01
167 1.950315 3.019139 -0.874164 0.1547467E+00 0.6074247E+00 0.1281634E+01 0.5060068E+01 0.5181053E-01 0.2293045E+00 -0.3067529E+00 -0.7744836E-01
168 1.852191 0.549640 2.762337 0.1184808E+00 0.4912654E+00 0.7434257E+00 0.4009070E+01 0.5373425E-02 0.1639408E+00 -0.2050652E+00 -0.4112444E-01
170 2.959357 2.022153 -0.844177 0.1284737E+00 0.5032621E+00 0.8525209E+00 0.4478950E+01 0.2346329E-01 0.1777973E+00 -0.2297790E+00 -0.5198174E-01
172 3.151760 -3.252396 -0.060491 0.2524990E+00 0.9196606E+00 0.3443271E+01 0.7558198E+01 0.1397690E-02 0.4429008E+00 -0.6558865E+00 -0.2129857E+00
173 2.739465 1.834861 0.549342 0.1280199E+00 0.5356654E+00 0.9013886E+00 0.4183264E+01 0.1379335E-01 0.1826455E+00 -0.2313746E+00 -0.4872911E-01
174 2.760916 -1.838866 -0.550867 0.1348061E+00 0.5644052E+00 0.1009140E+01 0.4327178E+01 0.1124461E-01 0.1958293E+00 -0.2505572E+00 -0.5472796E-01
175 2.975047 -2.025304 0.846264 0.1337459E+00 0.5249714E+00 0.9326116E+00 0.4591397E+01 0.2751615E-01 0.1879266E+00 -0.2446103E+00 -0.5668372E-01
176 3.022536 -0.867615 1.965810 0.1389828E+00 0.5442860E+00 0.9974418E+00 0.4721220E+01 0.5711432E-01 0.1977849E+00 -0.2594983E+00 -0.6171341E-01
177 2.807560 -0.573956 -1.780080 0.1374268E+00 0.5792763E+00 0.1040228E+01 0.4353581E+01 0.1845298E-01 0.2016263E+00 -0.2584335E+00 -0.5680723E-01
178 3.133799 3.251860 0.058768 0.2513135E+00 0.9191265E+00 0.3420528E+01 0.7503505E+01 0.1962234E-02 0.4405490E+00 -0.6513164E+00 -0.2107674E+00
179 3.254553 -0.066321 -3.146099 0.2417549E+00 0.8638930E+00 0.3096701E+01 0.7483627E+01 0.3022255E-03 0.4133594E+00 -0.6107455E+00 -0.1973861E+00
180 3.260697 0.062885 3.146880 0.2419663E+00 0.8623760E+00 0.3095980E+01 0.7507719E+01 0.1676753E-02 0.4134992E+00 -0.6114043E+00 -0.1979052E+00
181 2.799565 0.565338 1.782838 0.1413206E+00 0.5951946E+00 0.1102682E+01 0.4439115E+01 0.2137059E-01 0.2092882E+00 -0.2697777E+00 -0.6048952E-01
182 3.017677 0.860104 -1.962407 0.1420751E+00 0.5560118E+00 0.1046360E+01 0.4794306E+01 0.6166566E-01 0.2037391E+00 -0.2684752E+00 -0.6473612E-01
183 -2.033345 -0.838858 -2.968127 0.1224332E+00 0.4766660E+00 0.7512478E+00 0.4364128E+01 0.3650133E-01 0.1661206E+00 -0.2130748E+00 -0.4695413E-01
185 2.033204 -0.838710 2.968165 0.1224287E+00 0.4766505E+00 0.7511894E+00 0.4364003E+01 0.3650118E-01 0.1661128E+00 -0.2130629E+00 -0.4695014E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -0.168853 2.893192 0.177236 0.5399380E-02 0.2217656E-01 0.5445956E-03 0.5163674E+00 -0.2650227E+01 0.4173228E-02 -0.2802317E-02 0.1370911E-02
57 -2.894863 -0.172740 -0.167349 0.5313604E-02 0.2200176E-01 0.5429792E-03 0.5067623E+00 -0.2824550E+01 0.4131529E-02 -0.2762619E-02 0.1368911E-02
59 -1.672038 -0.533904 0.535663 0.8700620E-02 0.3377980E-01 0.9232635E-03 0.7508269E+00 -0.1462029E+01 0.6686749E-02 -0.4928548E-02 0.1758201E-02
60 -2.175005 -1.129235 -1.328996 0.2777039E-01 0.1126088E+00 0.1781011E-01 0.1558395E+01 -0.5056088E+01 0.2608017E-01 -0.2400815E-01 0.2072025E-02
61 -1.749142 -1.735723 1.742940 0.1216709E-01 0.6134527E-01 0.2500703E-02 0.7230087E+00 -0.1246827E+01 0.1207226E-01 -0.8808203E-02 0.3264057E-02
64 -0.518705 1.669038 -0.546469 0.8918749E-02 0.3452291E-01 0.9736790E-03 0.7656185E+00 -0.1473496E+01 0.6855125E-02 -0.5079524E-02 0.1775602E-02
66 -2.893986 0.168534 0.174535 0.5296137E-02 0.2195425E-01 0.5263893E-03 0.5050797E+00 -0.2497901E+01 0.4121069E-02 -0.2753575E-02 0.1367494E-02
71 -0.540040 0.533411 -1.673640 0.8456912E-02 0.3261934E-01 0.8740052E-03 0.7415795E+00 -0.1479587E+01 0.6444465E-02 -0.4734097E-02 0.1710368E-02
72 -1.738474 1.740875 -1.756153 0.1198715E-01 0.6024211E-01 0.2413010E-02 0.7181903E+00 -0.1246748E+01 0.1184307E-01 -0.8625618E-02 0.3217455E-02
74 -2.176174 1.127737 1.320942 0.2845524E-01 0.1165812E+00 0.1933013E-01 0.1567671E+01 -0.5746178E+01 0.2704525E-01 -0.2494518E-01 0.2100061E-02
81 0.540093 0.533488 1.673642 0.8455547E-02 0.3261331E-01 0.8736643E-03 0.7415171E+00 -0.1479561E+01 0.6443190E-02 -0.4733053E-02 0.1710137E-02
85 -0.163081 -2.886187 -0.165667 0.5475935E-02 0.2256812E-01 0.5694037E-03 0.5194553E+00 -0.2796385E+01 0.4249818E-02 -0.2857604E-02 0.1392213E-02
87 1.749014 -1.735811 -1.742879 0.1216684E-01 0.6134354E-01 0.2500574E-02 0.7230037E+00 -0.1246853E+01 0.1207191E-01 -0.8807929E-02 0.3263978E-02
88 -1.179207 -2.174676 -1.276165 0.2942996E-01 0.1208088E+00 0.2129428E-01 0.1600163E+01 -0.7814763E+01 0.2818953E-01 -0.2617687E-01 0.2012659E-02
93 -1.045514 2.162568 1.427152 0.2756722E-01 0.1101594E+00 0.1549349E-01 0.1573668E+01 -0.2909006E+01 0.2558301E-01 -0.2362615E-01 0.1956855E-02
94 1.738560 1.740929 1.756090 0.1198723E-01 0.6024232E-01 0.2413028E-02 0.7181958E+00 -0.1246752E+01 0.1184313E-01 -0.8625676E-02 0.3217453E-02
99 -1.661743 0.520053 -0.544211 0.8920785E-02 0.3474013E-01 0.9842700E-03 0.7611206E+00 -0.1471391E+01 0.6891748E-02 -0.5098463E-02 0.1793285E-02
101 -1.412946 -1.055405 -2.161043 0.2773862E-01 0.1111022E+00 0.1611001E-01 0.1576517E+01 -0.3169566E+01 0.2581514E-01 -0.2385472E-01 0.1960414E-02
102 -1.354411 1.117441 2.173035 0.2690740E-01 0.1089642E+00 0.1702913E-01 0.1527972E+01 -0.6310419E+01 0.2509796E-01 -0.2295487E-01 0.2143090E-02
103 -0.190830 0.197600 2.902371 0.5302160E-02 0.2198781E-01 0.5147164E-03 0.5052650E+00 -0.2246646E+01 0.4127538E-02 -0.2758123E-02 0.1369414E-02
104 -0.541656 -0.520931 1.657862 0.8902161E-02 0.3460054E-01 0.9754059E-03 0.7615340E+00 -0.1470324E+01 0.6864653E-02 -0.5079169E-02 0.1785483E-02
105 -0.527598 -1.665934 0.531096 0.9032454E-02 0.3539561E-01 0.9996796E-03 0.7626760E+00 -0.1445983E+01 0.7024075E-02 -0.5199249E-02 0.1824827E-02
108 -0.172098 -0.153960 -2.902148 0.5355046E-02 0.2194235E-01 0.5466673E-03 0.5147568E+00 -0.2975400E+01 0.4127682E-02 -0.2769777E-02 0.1357905E-02
112 2.174900 -1.129194 1.329083 0.2777149E-01 0.1126119E+00 0.1781052E-01 0.1558455E+01 -0.5054241E+01 0.2608117E-01 -0.2400937E-01 0.2071799E-02
113 2.176230 1.127690 -1.320938 0.2845622E-01 0.1165896E+00 0.1933542E-01 0.1567649E+01 -0.5754609E+01 0.2704708E-01 -0.2494676E-01 0.2100318E-02
114 1.661714 0.519984 0.544175 0.8921073E-02 0.3474060E-01 0.9843274E-03 0.7611513E+00 -0.1471429E+01 0.6891886E-02 -0.5098621E-02 0.1793265E-02
126 0.169001 2.893149 -0.177306 0.5399476E-02 0.2217626E-01 0.5446460E-03 0.5163898E+00 -0.2651835E+01 0.4173192E-02 -0.2802321E-02 0.1370872E-02
128 0.541631 -0.520981 -1.657855 0.8902241E-02 0.3459972E-01 0.9754023E-03 0.7615636E+00 -0.1470376E+01 0.6864531E-02 -0.5079133E-02 0.1785398E-02
130 0.171801 -0.153547 2.902164 0.5353647E-02 0.2193544E-01 0.5465252E-03 0.5146948E+00 -0.2981907E+01 0.4126325E-02 -0.2768791E-02 0.1357534E-02
132 0.190973 0.197565 -2.902395 0.5303536E-02 0.2199413E-01 0.5149081E-03 0.5053384E+00 -0.2245025E+01 0.4128791E-02 -0.2759050E-02 0.1369741E-02
136 0.518770 1.669089 0.546419 0.8917432E-02 0.3451766E-01 0.9733776E-03 0.7655463E+00 -0.1473488E+01 0.6853980E-02 -0.5078544E-02 0.1775436E-02
137 1.179210 -2.174664 1.276191 0.2943243E-01 0.1208255E+00 0.2130148E-01 0.1600166E+01 -0.7823608E+01 0.2819344E-01 -0.2618052E-01 0.2012924E-02
139 0.162972 -2.886155 0.165907 0.5475882E-02 0.2256788E-01 0.5693355E-03 0.5194525E+00 -0.2795129E+01 0.4249770E-02 -0.2857569E-02 0.1392201E-02
144 0.527461 -1.665930 -0.531050 0.9033655E-02 0.3540063E-01 0.9999964E-03 0.7627366E+00 -0.1446020E+01 0.7025162E-02 -0.5200166E-02 0.1824996E-02
154 1.045737 2.162503 -1.427183 0.2757069E-01 0.1101737E+00 0.1549862E-01 0.1573794E+01 -0.2909635E+01 0.2558690E-01 -0.2363037E-01 0.1956531E-02
157 1.412821 -1.055335 2.161094 0.2773847E-01 0.1111009E+00 0.1610975E-01 0.1576521E+01 -0.3169624E+01 0.2581486E-01 -0.2385449E-01 0.1960370E-02
159 1.671962 -0.533969 -0.535666 0.8701063E-02 0.3378110E-01 0.9233801E-03 0.7508616E+00 -0.1462087E+01 0.6687055E-02 -0.4928836E-02 0.1758220E-02
169 2.893972 0.168512 -0.174675 0.5296830E-02 0.2195790E-01 0.5264690E-03 0.5051058E+00 -0.2495920E+01 0.4121778E-02 -0.2754081E-02 0.1367698E-02
171 2.894827 -0.172886 0.167389 0.5314405E-02 0.2200558E-01 0.5431471E-03 0.5068018E+00 -0.2823757E+01 0.4132282E-02 -0.2763170E-02 0.1369112E-02
184 1.354570 1.117206 -2.173089 0.2690973E-01 0.1089708E+00 0.1702922E-01 0.1528100E+01 -0.6300806E+01 0.2510006E-01 -0.2295743E-01 0.2142639E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -1.099891 1.102393 -1.137979 0.5165990E-02 0.2000829E-01 0.1454370E-03 0.5316908E+00 -0.4752965E-01 0.3777974E-02 -0.2553876E-02 0.1224098E-02
82 -2.327713 -0.010938 -0.000633 0.4661074E-02 0.1909956E-01 0.1766527E-03 0.4692451E+00 -0.3122429E+00 0.3556692E-02 -0.2338495E-02 0.1218198E-02
86 1.099850 1.102457 1.137951 0.5165635E-02 0.2000651E-01 0.1454138E-03 0.5316772E+00 -0.4746794E-01 0.3777627E-02 -0.2553626E-02 0.1224001E-02
91 0.000051 2.328352 0.000010 0.4750172E-02 0.1929193E-01 0.1803570E-03 0.4794606E+00 -0.3177468E+00 0.3600728E-02 -0.2378471E-02 0.1222256E-02
106 -1.124292 -1.097515 1.108245 0.5229854E-02 0.2038525E-01 0.1502941E-03 0.5326556E+00 -0.5554677E-01 0.3849971E-02 -0.2603630E-02 0.1246341E-02
111 -0.002291 0.018038 -2.317205 0.4635305E-02 0.1884122E-01 0.1690907E-03 0.4713044E+00 -0.3350717E+00 0.3510200E-02 -0.2310097E-02 0.1200103E-02
120 -0.000115 -2.326499 0.000052 0.4825068E-02 0.1978051E-01 0.1878400E-03 0.4799708E+00 -0.2681447E+00 0.3692337E-02 -0.2439548E-02 0.1252789E-02
131 0.002324 0.018151 2.317310 0.4634402E-02 0.1883746E-01 0.1690472E-03 0.4712453E+00 -0.3349632E+00 0.3509454E-02 -0.2309543E-02 0.1199910E-02
150 1.124231 -1.097545 -1.108254 0.5230200E-02 0.2038643E-01 0.1503107E-03 0.5326833E+00 -0.5559771E-01 0.3850219E-02 -0.2603829E-02 0.1246390E-02
161 2.327604 -0.011036 0.000626 0.4661517E-02 0.1910141E-01 0.1766728E-03 0.4692739E+00 -0.3123287E+00 0.3557060E-02 -0.2338767E-02 0.1218293E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 124 1 13 2.377439 2.379166 30
2 122 1 24 1.908203 1.908671 27
3 121 1 26 1.964006 1.964362 27
4 156 1 33 1.923481 1.924148 28
5 140 1 39 1.971691 1.972361 27
6 141 1 41 1.725296 1.725300 23
7 123 2 14 2.377439 2.379171 30
8 143 2 21 1.908120 1.908589 27
9 142 2 28 1.963964 1.964320 27
10 107 2 36 1.923485 1.924152 27
11 115 2 37 1.971823 1.972492 28
12 134 2 42 1.725302 1.725306 23
13 146 3 15 2.416369 2.417972 31
14 116 3 23 1.902179 1.902782 27
15 125 3 25 1.988539 1.989088 26
16 127 3 34 1.918629 1.919415 26
17 147 3 40 1.997473 1.998390 28
18 149 3 43 1.714582 1.714598 23
19 117 4 16 2.416548 2.418148 30
20 145 4 22 1.902223 1.902822 27
21 119 4 27 1.988576 1.989127 29
22 118 4 35 1.918596 1.919377 27
23 110 4 38 1.997380 1.998297 27
24 148 4 44 1.714585 1.714599 25
25 155 5 13 2.387400 2.389160 30
26 174 5 18 1.954677 1.955052 23
27 163 5 28 1.913078 1.913504 27
28 175 5 29 1.969957 1.970603 23
29 162 5 39 1.926767 1.927442 26
30 172 5 45 1.724593 1.724596 20
31 165 6 15 2.371212 2.372996 31
32 173 6 20 1.975120 1.975488 23
33 166 6 27 1.897691 1.898121 23
34 170 6 31 1.986399 1.987053 23
35 167 6 40 1.911907 1.912511 23
36 178 6 46 1.726288 1.726293 22
37 90 7 16 2.371234 2.373015 30
38 76 7 19 1.975145 1.975525 27
39 97 7 25 1.897719 1.898181 28
40 78 7 32 1.986280 1.986942 27
41 92 7 38 1.911979 1.912621 29
42 63 7 47 1.726281 1.726286 23
43 55 8 14 2.387455 2.389220 30
44 80 8 17 1.954755 1.955163 27
45 84 8 26 1.913117 1.913544 28
46 79 8 30 1.969935 1.970603 28
47 83 8 37 1.926672 1.927348 27
48 75 8 48 1.724597 1.724600 23
49 54 9 14 2.416711 2.418245 30
50 70 9 19 1.910729 1.911296 27
51 98 9 23 1.983461 1.984043 27
52 58 9 30 1.929861 1.930675 27
53 183 9 36 1.982345 1.983213 23
54 69 9 49 1.713759 1.713772 23
55 77 10 16 2.406795 2.408667 30
56 67 10 17 1.921607 1.922164 28
57 109 10 24 1.974030 1.974572 26
58 73 10 32 1.921516 1.922345 26
59 100 10 35 1.988523 1.989370 28
60 68 10 50 1.714047 1.714063 23
61 160 11 13 2.416712 2.418241 30
62 181 11 20 1.910729 1.911282 23
63 168 11 22 1.983409 1.983950 23
64 176 11 29 1.929880 1.930678 23
65 185 11 33 1.982359 1.983224 23
66 180 11 51 1.713764 1.713776 21
67 135 12 15 2.406811 2.408681 31
68 177 12 18 1.921704 1.922249 23
69 158 12 21 1.974150 1.974695 28
70 182 12 31 1.921401 1.922216 23
71 164 12 34 1.988398 1.989245 28
72 179 12 52 1.714038 1.714052 21
73 151 13 53 1.698083 1.698084 21
74 129 14 53 1.698075 1.698080 23
75 153 15 53 1.693335 1.693338 23
76 133 16 53 1.693308 1.693312 25
77 65 17 19 3.263509 3.272280 35
78 89 18 20 3.263420 3.272189 35
79 152 21 23 3.261135 3.270343 35
80 96 22 24 3.261296 3.270509 35
81 95 25 27 3.262158 3.271409 35
82 138 26 28 3.257000 3.265973 35

Timing

Factor
Cpu 238821.09
System 592.04
Elapsed 240699.61


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