GENERAL INFO

Title: /PMoW P01Mo00W11O39-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115068
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O39PW11
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: -5
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 0.34
System 0.03
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.03
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.05
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -396.7668 eV
Kinetic Energy 404.8931 eV
Coulomb (Steric+OrbInt) Energy -38.1196 eV
XC Energy -400.4508 eV
Solvation -29.4824 eV
Total Bonding Energy -459.9264 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063493
Orthogonalized Fragments: 0.00046886136268
SCF: 0.00035082798404

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
2.63930758 -1.20468960 0.72024858 2.98931088

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.32437004 4.41118022 -9.69179959 11.53761160 8.37379667 1.78675844

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.263149 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.520 41.716 221.932 313.168
Internal Energy (kcal.mol-1): 0.889 0.889 134.300 136.077
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 213.883 219.844
G (kJ.mol-1 // kcal.mol-1) -44195 // -10562.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.069984 -2.543491 2.556498
W 0.075566 2.486191 -2.517782
W -0.108613 2.545538 2.550049
W 2.433154 -2.606894 -0.001629
W 2.542842 2.549780 -0.074556
W -2.570246 2.491255 0.072948
W -2.597891 -2.522763 -0.093523
W -2.509929 -0.253112 -2.667564
W -2.548915 0.115270 2.586225
W 2.545962 -0.137759 2.527782
W 2.605967 0.082891 -2.551217
P -0.081972 -0.036860 -0.024222
O 0.829394 -0.938158 0.875565
O -1.019681 -0.898408 -0.896462
O 0.849849 0.859336 -0.907562
O -0.918152 0.900804 0.921765
O -3.030075 -1.135144 1.204418
O 3.056277 -1.161447 -1.150319
O -3.018227 1.169286 -1.097748
O 3.022672 1.184588 1.185440
O 1.344874 -1.230162 -3.124812
O 1.152596 1.159939 2.988511
O -1.177881 1.148972 -3.003744
O -1.179952 -1.143921 3.076990
O -1.142041 3.037229 -1.137976
O -1.227172 -2.994826 1.248361
O 1.166157 3.043139 1.168020
O 1.160545 -3.055600 -1.196915
O 3.329157 -1.490524 1.496097
O -3.436348 -1.546735 -1.500334
O 3.393164 1.495286 -1.448824
O -3.393977 1.524691 1.571054
O 1.458724 -1.477344 3.409278
O 1.520267 1.457528 -3.367702
O -1.490551 1.505427 3.437516
O -1.759439 -1.454884 -3.694366
O -1.543121 -3.599263 -1.280027
O -1.482450 3.374722 1.521879
O 1.464728 -3.386974 1.522666
O 1.503721 3.350765 -1.496366
O -0.207818 -3.741598 3.778465
O 3.871991 -0.111441 -3.720293
O -0.194405 3.689581 -3.736060
O 0.211383 3.744698 3.761860
O 3.679153 -3.802047 -0.225188
O 3.742497 3.766436 0.211135
O -3.763369 3.726825 -0.201318
O -3.858065 -3.660640 0.251883
O -3.854809 0.288821 -3.643421
O -3.754932 -0.180563 3.795524
O 3.744195 0.159483 3.745936
H 1.089423 -1.935734 -2.452373
H -0.567313 -3.367282 -1.293062

Total CPs

Type CP Number
3,-3 53
3,-1 78
3,+1 39
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.069984 -2.543491 2.556498 0.4361414E+07
2 0.075566 2.486191 -2.517782 0.4361414E+07
3 -0.108613 2.545538 2.550049 0.4361414E+07
4 2.433154 -2.606894 -0.001629 0.4361415E+07
5 2.542842 2.549780 -0.074556 0.4361414E+07
6 -2.570246 2.491255 0.072948 0.4361414E+07
7 -2.597891 -2.522763 -0.093523 0.4361415E+07
8 -2.509929 -0.253112 -2.667564 0.4361415E+07
9 -2.548915 0.115270 2.586225 0.4361414E+07
10 2.545962 -0.137759 2.527782 0.4361415E+07
11 2.605967 0.082891 -2.551217 0.4361415E+07
12 -0.081972 -0.036860 -0.024222 0.2439526E+04
13 0.829394 -0.938158 0.875565 0.3187821E+03
14 -1.019681 -0.898408 -0.896462 0.3187863E+03
15 0.849849 0.859336 -0.907562 0.3187802E+03
16 -0.918152 0.900804 0.921765 0.3187710E+03
17 -3.030075 -1.135144 1.204418 0.3188684E+03
18 3.056277 -1.161447 -1.150319 0.3188506E+03
19 -3.018227 1.169286 -1.097748 0.3190086E+03
20 3.022672 1.184588 1.185440 0.3188631E+03
21 1.344874 -1.230162 -3.124812 0.3187376E+03
22 1.152596 1.159939 2.988511 0.3188730E+03
23 -1.177881 1.148972 -3.003744 0.3188397E+03
24 -1.179952 -1.143921 3.076990 0.3188717E+03
25 -1.142041 3.037229 -1.137976 0.3188606E+03
26 -1.227172 -2.994826 1.248361 0.3188740E+03
27 1.166157 3.043139 1.168020 0.3188679E+03
28 1.160545 -3.055600 -1.196915 0.3191343E+03
29 3.329157 -1.490524 1.496097 0.3189895E+03
30 -3.436348 -1.546735 -1.500334 0.3189219E+03
31 3.393164 1.495286 -1.448824 0.3189509E+03
32 -3.393977 1.524691 1.571054 0.3189457E+03
33 1.458724 -1.477344 3.409278 0.3189428E+03
34 1.520267 1.457528 -3.367702 0.3189452E+03
35 -1.490551 1.505427 3.437516 0.3189473E+03
36 -1.759439 -1.454884 -3.694366 0.3193106E+03
37 -1.543121 -3.599263 -1.280027 0.3187341E+03
38 -1.482450 3.374722 1.521879 0.3189672E+03
39 1.464728 -3.386974 1.522666 0.3189335E+03
40 1.503721 3.350765 -1.496366 0.3189506E+03
41 -0.207818 -3.741598 3.778465 0.3193413E+03
42 3.871991 -0.111441 -3.720293 0.3193324E+03
43 -0.194405 3.689581 -3.736060 0.3193453E+03
44 0.211383 3.744698 3.761860 0.3193349E+03
45 3.679153 -3.802047 -0.225188 0.3193064E+03
46 3.742497 3.766436 0.211135 0.3193455E+03
47 -3.763369 3.726825 -0.201318 0.3193148E+03
48 -3.858065 -3.660640 0.251883 0.3193466E+03
49 -3.854809 0.288821 -3.643421 0.3192804E+03
50 -3.754932 -0.180563 3.795524 0.3193430E+03
51 3.744195 0.159483 3.745936 0.3193346E+03
52 1.089423 -1.935734 -2.452373 0.4279050E+00
53 -0.567313 -3.367282 -1.293062 0.4321825E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.709707 1.663060 0.489122 0.4202631E-01 0.1653274E+00 0.6535003E-01 0.2117404E+01 0.2033016E-01 0.4214061E-01 -0.4294936E-01 -0.8087529E-03
55 -2.984519 -0.935399 -2.035280 0.1317729E+00 0.5129959E+00 0.9065011E+00 0.4583627E+01 0.2351659E-01 0.1834736E+00 -0.2386982E+00 -0.5522459E-01
59 -1.701355 0.497973 1.718288 0.4070474E-01 0.1595366E+00 0.6012701E-01 0.2080469E+01 0.1252847E-01 0.4041905E-01 -0.4095396E-01 -0.5349047E-03
62 -2.980711 0.864873 2.033448 0.1465367E+00 0.5854883E+00 0.1153328E+01 0.4793715E+01 0.4387464E-01 0.2145257E+00 -0.2826794E+00 -0.6815365E-01
63 -2.764637 0.492709 -1.836341 0.7745482E-01 0.3261677E+00 0.2982565E+00 0.2973398E+01 0.9680840E-02 0.9477070E-01 -0.1079995E+00 -0.1322878E-01
64 -3.237283 0.039601 -3.194667 0.2374819E+00 0.8714316E+00 0.3040639E+01 0.7201627E+01 0.2149920E-01 0.4067271E+00 -0.5955964E+00 -0.1888692E+00
65 -3.201511 -0.044271 3.240563 0.2466690E+00 0.8942742E+00 0.3265103E+01 0.7475955E+01 0.8735024E-03 0.4276104E+00 -0.6316523E+00 -0.2040419E+00
68 -1.806419 2.766649 -0.569437 0.1363433E+00 0.5666088E+00 0.1030538E+01 0.4392576E+01 0.1033720E-01 0.1981378E+00 -0.2546234E+00 -0.5648561E-01
69 -1.982603 2.941140 0.839044 0.1189953E+00 0.4768125E+00 0.7313540E+00 0.4160527E+01 0.1126125E-01 0.1621267E+00 -0.2050503E+00 -0.4292360E-01
81 -2.796434 1.776841 -0.555874 0.1913456E+00 0.7850454E+00 0.2098020E+01 0.5577194E+01 0.1959413E-01 0.3132722E+00 -0.4302830E+00 -0.1170108E+00
83 -0.503767 1.688487 1.700736 0.4098521E-01 0.1627816E+00 0.6219192E-01 0.2062464E+01 0.2972069E-01 0.4111908E-01 -0.4154275E-01 -0.4236682E-03
85 -0.593543 1.767774 -2.761326 0.1551935E+00 0.6675622E+00 0.1402855E+01 0.4626410E+01 0.2066732E-01 0.2399444E+00 -0.3129982E+00 -0.7305384E-01
86 1.693969 0.465257 -1.698529 0.3458490E-01 0.1334301E+00 0.3980916E-01 0.1895993E+01 0.3029575E-01 0.3277930E-01 -0.3220106E-01 0.5782350E-03
89 -0.843311 1.981190 3.004313 0.1419330E+00 0.5644570E+00 0.1074570E+01 0.4714709E+01 0.3327247E-01 0.2049616E+00 -0.2688089E+00 -0.6384734E-01
90 0.011318 -3.259936 -1.253473 0.3759268E-01 0.1113877E+00 0.6094881E-01 0.2609845E+01 0.2595552E-02 0.3067732E-01 -0.3350770E-01 -0.2830384E-02
93 -0.079792 -3.191698 3.217584 0.2463698E+00 0.8948922E+00 0.3260884E+01 0.7455697E+01 0.1969164E-02 0.4271506E+00 -0.6305781E+00 -0.2034275E+00
95 0.812061 -2.974177 1.994263 0.1470335E+00 0.5849360E+00 0.1157329E+01 0.4825388E+01 0.4479904E-01 0.2150953E+00 -0.2839566E+00 -0.6886129E-01
96 0.096263 -1.954336 -1.018453 0.7988618E-02 0.3139698E-01 0.1607752E-02 0.7006664E+00 0.5435812E+00 0.6149448E-02 -0.4449650E-02 0.1699798E-02
97 0.438396 -1.706173 1.681202 0.4176320E-01 0.1650998E+00 0.6484462E-01 0.2098245E+01 0.1321155E-01 0.4195080E-01 -0.4262664E-01 -0.6758416E-03
98 0.808251 -1.965040 2.991327 0.1405251E+00 0.5630536E+00 0.1057083E+01 0.4648578E+01 0.3240071E-01 0.2029005E+00 -0.2650377E+00 -0.6213714E-01
102 1.933481 -0.625299 -2.828397 0.1578601E+00 0.6037471E+00 0.1324850E+01 0.5262739E+01 0.1128126E+00 0.2330147E+00 -0.3150926E+00 -0.8207789E-01
107 1.955412 -0.848784 2.979841 0.1442360E+00 0.5729911E+00 0.1113719E+01 0.4770764E+01 0.2865561E-01 0.2093987E+00 -0.2755497E+00 -0.6615096E-01
109 1.654100 -0.530129 1.668738 0.3575783E-01 0.1388113E+00 0.4337665E-01 0.1926668E+01 0.3951046E-01 0.3427869E-01 -0.3385455E-01 0.4241395E-03
111 3.106791 -3.253808 -0.122506 0.2418173E+00 0.8786905E+00 0.3133976E+01 0.7360763E+01 0.1115760E-01 0.4159414E+00 -0.6122103E+00 -0.1962688E+00
112 2.749863 -1.833986 -0.611769 0.1371140E+00 0.5677462E+00 0.1039828E+01 0.4425154E+01 0.1252592E-01 0.1993062E+00 -0.2566759E+00 -0.5736966E-01
113 2.889230 -2.006455 0.787896 0.1034805E+00 0.4151930E+00 0.5371592E+00 0.3785536E+01 0.5926541E-02 0.1346875E+00 -0.1655768E+00 -0.3088926E-01
114 0.249077 -1.166963 -1.872357 0.5773724E-02 0.2344542E-01 0.8041495E-03 0.5461542E+00 0.8518082E+00 0.4441103E-02 -0.3020852E-02 0.1420251E-02
115 3.291172 -0.022294 -3.184158 0.2462638E+00 0.8830795E+00 0.3224767E+01 0.7550010E+01 0.2354961E-02 0.4249824E+00 -0.6291949E+00 -0.2042125E+00
117 -3.025097 -1.992316 -0.846319 0.1558939E+00 0.6198570E+00 0.1319205E+01 0.5019997E+01 0.6141992E-01 0.2329628E+00 -0.3109614E+00 -0.7799859E-01
118 -2.810255 -1.782526 0.598090 0.1366748E+00 0.5751683E+00 0.1045214E+01 0.4344756E+01 0.1022024E-01 0.1999850E+00 -0.2561779E+00 -0.5619289E-01
119 -2.011657 -3.078550 -0.715060 0.1547445E+00 0.5825338E+00 0.1254376E+01 0.5276154E+01 0.1176914E+00 0.2251531E+00 -0.3046727E+00 -0.7951961E-01
120 -0.784315 -3.416664 -1.288715 0.3120028E+00 -0.1613640E+01 0.5478960E+01 -0.6129203E+01 0.1989340E-02 0.1431570E+00 -0.6897241E+00 -0.5465671E+00
121 -0.212820 -1.312274 -3.366130 0.5499749E-02 0.2157996E-01 0.8582580E-03 0.5471848E+00 0.7178791E-01 0.4088669E-02 -0.2782348E-02 0.1306320E-02
127 -0.466967 -0.383353 -0.376635 0.2083804E+00 0.7799585E+00 0.2558832E+01 0.6470974E+01 0.3351747E-01 0.3402886E+00 -0.4855875E+00 -0.1452989E+00
131 0.285259 -0.401879 0.340263 0.1988091E+00 0.6804603E+00 0.2154463E+01 0.6858103E+01 0.1576883E-02 0.3078545E+00 -0.4455940E+00 -0.1377394E+00
134 0.834041 2.927147 -1.963288 0.1372953E+00 0.5495412E+00 0.1004564E+01 0.4581831E+01 0.3043747E-01 0.1965029E+00 -0.2556205E+00 -0.5911760E-01
135 1.661923 1.673538 -0.484585 0.3428959E-01 0.1314476E+00 0.3867847E-01 0.1897278E+01 0.1785279E-01 0.3229928E-01 -0.3173668E-01 0.5626041E-03
136 1.805440 2.795615 0.588652 0.1473853E+00 0.6227265E+00 0.1235765E+01 0.4550645E+01 0.1241922E-01 0.2218631E+00 -0.2880445E+00 -0.6618143E-01
137 1.978315 2.957993 -0.830324 0.1454252E+00 0.5792580E+00 0.1134051E+01 0.4784178E+01 0.3244449E-01 0.2120127E+00 -0.2792109E+00 -0.6719822E-01
138 3.194461 0.022595 3.187085 0.2460795E+00 0.8852573E+00 0.3229934E+01 0.7522049E+01 0.4845721E-02 0.4249991E+00 -0.6286839E+00 -0.2036848E+00
139 2.782721 0.565991 1.810145 0.1382337E+00 0.5823352E+00 0.1076106E+01 0.4373174E+01 0.1252329E-01 0.2031664E+00 -0.2607490E+00 -0.5758260E-01
140 3.006697 0.832197 -1.954211 0.1366423E+00 0.5585180E+00 0.1012929E+01 0.4472512E+01 0.2327572E-01 0.1971688E+00 -0.2547080E+00 -0.5753926E-01
142 -2.988949 1.969044 0.869635 0.1352896E+00 0.5317471E+00 0.9599378E+00 0.4620428E+01 0.2471209E-01 0.1909953E+00 -0.2490538E+00 -0.5805854E-01
143 -3.215712 3.159287 -0.074976 0.2427933E+00 0.8840225E+00 0.3163202E+01 0.7365648E+01 0.8695372E-02 0.4186454E+00 -0.6162851E+00 -0.1976397E+00
144 -1.730652 -0.556732 -1.741489 0.4507792E-01 0.1802125E+00 0.8102921E-01 0.2183240E+01 0.1228429E-01 0.4642904E-01 -0.4780495E-01 -0.1375919E-02
145 -2.102866 -0.902371 -3.220609 0.2356656E+00 0.9052497E+00 0.3089077E+01 0.6844450E+01 0.1910014E-01 0.4090390E+00 -0.5917655E+00 -0.1827265E+00
146 -2.788008 -0.551129 1.846588 0.1456669E+00 0.6105987E+00 0.1196347E+01 0.4551194E+01 0.1012019E-01 0.2175562E+00 -0.2824626E+00 -0.6490649E-01
147 -1.815825 -0.556595 2.830067 0.1458220E+00 0.6141329E+00 0.1201869E+01 0.4533035E+01 0.1288122E-01 0.2183507E+00 -0.2831682E+00 -0.6481751E-01
148 -0.419000 0.341960 0.358528 0.1958439E+00 0.6571060E+00 0.2038766E+01 0.6926190E+01 0.3086682E-02 0.2991527E+00 -0.4340289E+00 -0.1348762E+00
149 0.563110 1.803115 2.766896 0.1457408E+00 0.6140509E+00 0.1200103E+01 0.4529436E+01 0.1138860E-01 0.2182295E+00 -0.2829463E+00 -0.6471677E-01
150 -0.575103 2.761815 -1.778722 0.1472118E+00 0.6121206E+00 0.1210463E+01 0.4620411E+01 0.1085582E-01 0.2198638E+00 -0.2866974E+00 -0.6683365E-01
151 0.569287 2.794000 1.811184 0.1380667E+00 0.5792267E+00 0.1069134E+01 0.4387795E+01 0.1068647E-01 0.2024348E+00 -0.2600629E+00 -0.5762810E-01
152 -0.069731 3.137220 -3.176881 0.2464751E+00 0.8998741E+00 0.3276504E+01 0.7419704E+01 0.1688794E-02 0.4281790E+00 -0.6313895E+00 -0.2032105E+00
153 0.052703 2.953156 -0.025701 0.5414406E-02 0.2200875E-01 0.6466734E-03 0.5227200E+00 0.9411625E+01 0.4147476E-02 -0.2792764E-02 0.1354712E-02
154 0.063979 3.194280 3.205698 0.2458267E+00 0.8918459E+00 0.3242881E+01 0.7453696E+01 0.4626740E-02 0.4256222E+00 -0.6282829E+00 -0.2026607E+00
156 0.450574 1.637600 -1.677035 0.4484052E-01 0.1772655E+00 0.7703723E-01 0.2200087E+01 0.1093191E-01 0.4579424E-01 -0.4727210E-01 -0.1477859E-02
157 0.842678 1.928993 -2.950334 0.1341998E+00 0.5330553E+00 0.9469089E+00 0.4547375E+01 0.3178100E-01 0.1898427E+00 -0.2464215E+00 -0.5657882E-01
158 1.800744 0.550877 2.756610 0.1335006E+00 0.5615241E+00 0.9908974E+00 0.4279408E+01 0.1176368E-01 0.1937120E+00 -0.2470429E+00 -0.5333093E-01
159 2.016731 0.813777 -2.967913 0.1461555E+00 0.5805749E+00 0.1146098E+01 0.4813343E+01 0.3255735E-01 0.2132002E+00 -0.2812568E+00 -0.6805652E-01
161 3.192314 3.208428 0.079703 0.2474242E+00 0.8872873E+00 0.3260051E+01 0.7573310E+01 0.1039532E-02 0.4278688E+00 -0.6339158E+00 -0.2060470E+00
162 2.782045 1.818041 0.596844 0.1474700E+00 0.6220792E+00 0.1236750E+01 0.4559741E+01 0.1006724E-01 0.2218682E+00 -0.2882166E+00 -0.6634840E-01
164 -1.771849 -1.671575 -0.478913 0.4586298E-01 0.1814823E+00 0.8189840E-01 0.2231256E+01 0.2044999E-01 0.4711927E-01 -0.4886797E-01 -0.1748701E-02
165 -1.866021 -2.756441 0.617619 0.1280445E+00 0.5349308E+00 0.9041426E+00 0.4190351E+01 0.2177804E-01 0.1825530E+00 -0.2313732E+00 -0.4882026E-01
166 -0.593596 -1.794417 2.817541 0.1376113E+00 0.5737367E+00 0.1052256E+01 0.4405454E+01 0.9807804E-02 0.2009382E+00 -0.2584423E+00 -0.5750405E-01
168 1.910882 -3.001412 0.809442 0.1339729E+00 0.5269735E+00 0.9427346E+00 0.4586899E+01 0.2298822E-01 0.1885445E+00 -0.2453456E+00 -0.5680113E-01
169 1.743967 -2.841264 -0.641453 0.2049697E+00 0.7992957E+00 0.2321632E+01 0.6143113E+01 0.4712960E-02 0.3378061E+00 -0.4757883E+00 -0.1379822E+00
170 1.599570 -1.737158 0.429273 0.3907326E-01 0.1521431E+00 0.5455454E-01 0.2037794E+01 0.7200027E-02 0.3827537E-01 -0.3851496E-01 -0.2395899E-03
171 -3.279564 -3.138325 0.092515 0.2468199E+00 0.9072649E+00 0.3305363E+01 0.7376428E+01 0.2010816E-02 0.4300597E+00 -0.6333033E+00 -0.2032435E+00
172 2.948237 -0.861075 1.965525 0.1705862E+00 0.6745046E+00 0.1589673E+01 0.5360450E+01 0.4987448E-01 0.2630695E+00 -0.3575128E+00 -0.9444330E-01
173 2.978095 1.976763 -0.805605 0.1470803E+00 0.5878025E+00 0.1167780E+01 0.4804399E+01 0.2691388E-01 0.2156353E+00 -0.2843200E+00 -0.6868471E-01
174 -0.841154 2.970543 1.990199 0.1571349E+00 0.6209309E+00 0.1329951E+01 0.5077979E+01 0.4223050E-01 0.2348666E+00 -0.3145004E+00 -0.7963383E-01
175 0.293563 0.326432 -0.381884 0.1988622E+00 0.6812010E+00 0.2153525E+01 0.6853700E+01 0.3095482E-02 0.3080646E+00 -0.4458290E+00 -0.1377644E+00
176 2.827268 -0.582463 -1.802577 0.1449813E+00 0.6000982E+00 0.1170283E+01 0.4594561E+01 0.1486093E-01 0.2148992E+00 -0.2797738E+00 -0.6487464E-01
179 -0.623628 -2.766403 1.854362 0.1558873E+00 0.6599523E+00 0.1397828E+01 0.4714678E+01 0.2257407E-01 0.2396363E+00 -0.3142845E+00 -0.7464824E-01
180 1.137196 -2.295610 -2.027986 0.4703117E-01 0.1264169E+00 0.9181097E-01 0.3340292E+01 0.1501554E-01 0.3866404E-01 -0.4572385E-01 -0.7059813E-02
181 -1.974793 0.854479 3.020614 0.1422575E+00 0.5649675E+00 0.1076816E+01 0.4728407E+01 0.3320711E-01 0.2054694E+00 -0.2696970E+00 -0.6422755E-01
182 1.147111 -1.776830 -2.601158 0.3059836E+00 -0.1529050E+01 0.5184322E+01 -0.6261645E+01 0.3169736E-02 0.1440903E+00 -0.6704430E+00 -0.5263527E+00
183 -1.800270 0.490360 -2.829545 0.1310286E+00 0.5483678E+00 0.9603558E+00 0.4247678E+01 0.1485119E-01 0.1884484E+00 -0.2398048E+00 -0.5135642E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.193907 -1.135605 -1.278762 0.2744722E-01 0.1130526E+00 0.1786347E-01 0.1522287E+01 -0.5017718E+01 0.2601287E-01 -0.2376259E-01 0.2250280E-02
57 -2.910651 -0.213192 -0.192138 0.5287107E-02 0.2183825E-01 0.4507802E-03 0.5063205E+00 -0.1680546E+01 0.4100424E-02 -0.2741284E-02 0.1359140E-02
58 -1.727537 -0.510074 0.581515 0.9374239E-02 0.3944151E-01 0.1255462E-02 0.7281481E+00 -0.1458591E+01 0.7770220E-02 -0.5680064E-02 0.2090156E-02
61 -0.646165 -1.681535 0.545436 0.8840348E-02 0.3666546E-01 0.1068995E-02 0.7103488E+00 -0.1441812E+01 0.7196130E-02 -0.5225894E-02 0.1970236E-02
67 -2.001692 2.006988 2.040817 0.1272919E-01 0.5998187E-01 0.2143483E-02 0.7972504E+00 -0.1164039E+01 0.1198950E-01 -0.8983536E-02 0.3005965E-02
70 -1.190043 1.188988 2.149246 0.2495721E-01 0.9852610E-01 0.1353824E-01 0.1490695E+01 -0.4929362E+01 0.2254070E-01 -0.2044987E-01 0.2090827E-02
71 2.091170 1.143410 -1.181510 0.2293613E-01 0.9091929E-01 0.1173267E-01 0.1403322E+01 -0.6439277E+01 0.2046943E-01 -0.1820903E-01 0.2260396E-02
72 -0.571198 1.671901 -0.522232 0.8881350E-02 0.3681553E-01 0.1053391E-02 0.7129303E+00 -0.1415889E+01 0.7229543E-02 -0.5255203E-02 0.1974340E-02
73 -1.272121 2.111394 1.120014 0.2604022E-01 0.1043095E+00 0.1525871E-01 0.1511345E+01 -0.5176403E+01 0.2395357E-01 -0.2182976E-01 0.2123806E-02
74 2.956097 -0.030445 0.055983 0.4975975E-02 0.2033297E-01 0.5219359E-03 0.4915218E+00 -0.9612829E+01 0.3805248E-02 -0.2527255E-02 0.1277993E-02
75 -1.758538 1.737849 -1.733015 0.1180439E-01 0.5774289E-01 0.2277202E-02 0.7303322E+00 -0.1287521E+01 0.1138096E-01 -0.8326198E-02 0.3054762E-02
76 -0.125936 2.955607 0.152033 0.5385736E-02 0.2222968E-01 0.5750916E-03 0.5129658E+00 -0.3260477E+01 0.4180074E-02 -0.2802729E-02 0.1377346E-02
77 0.518760 0.491660 1.676757 0.8509519E-02 0.3577022E-01 0.9962908E-03 0.6832818E+00 -0.1419033E+01 0.6980085E-02 -0.5017614E-02 0.1962471E-02
80 1.663418 0.514903 0.550768 0.7596024E-02 0.3107944E-01 0.7479880E-03 0.6508046E+00 -0.1412587E+01 0.6022683E-02 -0.4275506E-02 0.1747176E-02
82 -0.606315 0.508481 -1.675344 0.9053785E-02 0.3852588E-01 0.1189185E-02 0.7034678E+00 -0.1450228E+01 0.7550219E-02 -0.5468967E-02 0.2081252E-02
91 1.211505 -2.140970 1.080361 0.2572059E-01 0.1029697E+00 0.1492769E-01 0.1499818E+01 -0.5429907E+01 0.2359644E-01 -0.2145046E-01 0.2145981E-02
92 0.014732 -2.946204 0.082364 0.4521091E-02 0.1849083E-01 0.3520973E-03 0.4606758E+00 -0.2021546E+01 0.3436734E-02 -0.2250759E-02 0.1185974E-02
99 2.020348 1.978202 -1.996196 0.1262272E-01 0.6009510E-01 0.2191196E-02 0.7846855E+00 -0.1173775E+01 0.1198067E-01 -0.8937571E-02 0.3043102E-02
100 0.106250 2.950542 -0.079313 0.5413287E-02 0.2220250E-01 0.6199387E-03 0.5179801E+00 -0.8823828E+01 0.4179602E-02 -0.2808579E-02 0.1371023E-02
103 1.666207 -0.565584 -0.548011 0.8064800E-02 0.3333953E-01 0.8553574E-03 0.6703624E+00 -0.1405703E+01 0.6487821E-02 -0.4640759E-02 0.1847062E-02
105 2.054406 -1.325143 1.042148 0.2418458E-01 0.9503345E-01 0.1234007E-01 0.1466564E+01 -0.4203012E+01 0.2164610E-01 -0.1953384E-01 0.2112261E-02
106 1.205787 -1.124192 2.105444 0.2404920E-01 0.9386627E-01 0.1211378E-01 0.1470972E+01 -0.4426528E+01 0.2139749E-01 -0.1932841E-01 0.2069077E-02
110 0.442223 -0.791482 -1.776728 0.5457983E-02 0.2263782E-01 0.4980111E-03 0.5150296E+00 -0.1781205E+01 0.4258768E-02 -0.2858081E-02 0.1400687E-02
116 -1.790218 -1.725658 1.817951 0.1262845E-01 0.6368555E-01 0.2703558E-02 0.7410074E+00 -0.1251321E+01 0.1258057E-01 -0.9239751E-02 0.3340818E-02
122 -0.318462 -1.106372 -2.570328 0.3611074E-02 0.1440115E-01 0.1469837E-03 0.4067022E+00 -0.1304857E+01 0.2644232E-02 -0.1688177E-02 0.9560549E-03
123 0.301215 -1.484246 -1.687781 0.5601996E-02 0.2259869E-01 0.5651527E-03 0.5388087E+00 -0.2333205E+01 0.4273796E-02 -0.2897921E-02 0.1375875E-02
124 -0.574768 -0.545385 1.708240 0.8516465E-02 0.3543002E-01 0.9691486E-03 0.6907816E+00 -0.1409033E+01 0.6924770E-02 -0.4992035E-02 0.1932735E-02
125 -0.211700 -0.407237 -3.033361 0.3280338E-02 0.1287347E-01 0.1495322E-03 0.3876578E+00 -0.1586095E+01 0.2353516E-02 -0.1488664E-02 0.8648518E-03
128 0.073537 -0.082874 2.946080 0.5293349E-02 0.2170879E-01 0.5761980E-03 0.5103424E+00 -0.5436142E+01 0.4079754E-02 -0.2732309E-02 0.1347445E-02
129 0.373046 -1.754061 -0.680208 0.7344688E-02 0.3011565E-01 0.8791242E-03 0.6350041E+00 -0.1764190E+01 0.5816090E-02 -0.4103267E-02 0.1712822E-02
130 0.521383 1.692601 0.526983 0.7962856E-02 0.3299488E-01 0.8372290E-03 0.6631545E+00 -0.1405868E+01 0.6410843E-02 -0.4572966E-02 0.1837878E-02
132 1.279789 2.071064 -1.055990 0.2456885E-01 0.9578815E-01 0.1249358E-01 0.1493744E+01 -0.4110862E+01 0.2192648E-01 -0.1990593E-01 0.2020555E-02
133 1.753844 1.774161 1.752517 0.1250892E-01 0.6292720E-01 0.2637808E-02 0.7381439E+00 -0.1248815E+01 0.1242326E-01 -0.9114711E-02 0.3308545E-02
141 -1.722230 0.539691 -0.499510 0.9752606E-02 0.4107431E-01 0.1392568E-02 0.7468683E+00 -0.1485800E+01 0.8123930E-02 -0.5979284E-02 0.2144646E-02
155 1.305473 1.013275 -2.099893 0.2510820E-01 0.9930287E-01 0.1358092E-01 0.1493977E+01 -0.4478409E+01 0.2273199E-01 -0.2063826E-01 0.2093729E-02
160 1.858920 -1.786383 -1.758462 0.1423536E-01 0.6792313E-01 0.3432942E-02 0.8482873E+00 -0.1371364E+01 0.1372129E-01 -0.1046179E-01 0.3259497E-02
163 -2.134363 1.204929 1.206051 0.2554233E-01 0.1012728E+00 0.1452711E-01 0.1507375E+01 -0.5630024E+01 0.2323946E-01 -0.2116073E-01 0.2078731E-02
167 1.964114 -2.012524 2.010718 0.1253366E-01 0.5905665E-01 0.2123149E-02 0.7891162E+00 -0.1184696E+01 0.1178455E-01 -0.8804934E-02 0.2979614E-02
177 -0.236346 -2.247975 -1.070992 0.7423262E-02 0.2998715E-01 0.9121513E-03 0.6491364E+00 -0.1855729E+01 0.5808931E-02 -0.4121075E-02 0.1687856E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.142035 -1.099388 1.160069 0.5129371E-02 0.2118931E-01 0.1622618E-03 0.4961389E+00 -0.1606381E+00 0.3969586E-02 -0.2641846E-02 0.1327741E-02
66 -1.142446 1.102822 -1.121845 0.5189914E-02 0.2139648E-01 0.1646696E-03 0.5010386E+00 -0.2450376E+00 0.4012766E-02 -0.2676412E-02 0.1336354E-02
78 -2.391952 0.012454 0.051723 0.4867312E-02 0.2035548E-01 0.2090675E-03 0.4732389E+00 -0.4162219E+00 0.3793956E-02 -0.2499041E-02 0.1294915E-02
79 -1.844732 1.841206 1.874289 0.1243866E-01 0.5686238E-01 0.1283554E-02 0.8092405E+00 -0.6747505E+00 0.1139437E-01 -0.8573143E-02 0.2821226E-02
84 -0.005019 -0.024535 2.334377 0.4502343E-02 0.1867660E-01 0.1594759E-03 0.4529457E+00 -0.2930031E+00 0.3465246E-02 -0.2261341E-02 0.1203905E-02
87 0.004357 2.312355 0.026576 0.4478611E-02 0.1860067E-01 0.1541177E-03 0.4508064E+00 -0.3171460E+00 0.3449499E-02 -0.2248831E-02 0.1200668E-02
88 1.091777 1.087351 1.068655 0.4606829E-02 0.1895723E-01 0.1307820E-03 0.4636338E+00 -0.1680426E+00 0.3525756E-02 -0.2312204E-02 0.1213552E-02
94 -0.109383 -2.398327 -0.074714 0.3976404E-02 0.1633409E-01 0.1199132E-03 0.4210520E+00 -0.2084022E+00 0.3008910E-02 -0.1934299E-02 0.1074611E-02
101 1.826827 1.780848 -1.799595 0.1213266E-01 0.5554163E-01 0.1165165E-02 0.7947941E+00 -0.6131214E+00 0.1109628E-01 -0.8307150E-02 0.2789130E-02
104 2.305115 -0.011843 0.026332 0.4110275E-02 0.1699508E-01 0.1272011E-03 0.4276365E+00 -0.2849223E+00 0.3135334E-02 -0.2021899E-02 0.1113435E-02
108 0.946882 -1.132296 -1.244224 0.4217054E-02 0.1735530E-01 0.1342840E-03 0.4370486E+00 -0.5073474E+00 0.3208596E-02 -0.2078367E-02 0.1130229E-02
126 -0.167108 -0.400101 -2.581061 0.3110576E-02 0.1235394E-01 0.9464638E-04 0.3697223E+00 -0.8298664E+00 0.2249304E-02 -0.1410123E-02 0.8391817E-03
178 1.785687 -1.837492 1.823369 0.1214855E-01 0.5555401E-01 0.1206064E-02 0.7963521E+00 -0.6038715E+00 0.1110236E-01 -0.8316214E-02 0.2786145E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 97 1 13 2.445267 2.446372 29
2 166 1 24 1.947318 1.947720 25
3 179 1 26 1.896719 1.897168 23
4 98 1 33 1.947435 1.948047 23
5 95 1 39 1.930176 1.930830 26
6 93 1 41 1.733735 1.733738 20
7 131 2 13 1.566059 1.566100 24
8 127 2 14 1.543491 1.543596 23
9 175 2 15 1.565806 1.565846 21
10 148 2 16 1.572674 1.572681 21
11 156 3 15 2.416397 2.417538 27
12 85 3 23 1.896165 1.896573 26
13 150 3 25 1.920956 1.921402 23
14 157 3 34 1.966641 1.967279 25
15 134 3 40 1.957143 1.957783 26
16 152 3 43 1.733561 1.733564 21
17 83 4 16 2.451900 2.453074 29
18 149 4 22 1.924261 1.924662 23
19 151 4 27 1.944904 1.945271 23
20 89 4 35 1.944012 1.944605 25
21 174 4 38 1.905810 1.906352 23
22 154 4 44 1.734609 1.734614 24
23 170 5 13 2.475115 2.476106 29
24 112 5 18 1.948612 1.948975 25
25 169 5 28 1.802659 1.802782 25
26 113 5 29 2.071784 2.072333 27
27 168 5 39 1.967193 1.967810 24
28 111 5 45 1.740943 1.740964 23
29 135 6 15 2.533323 2.534337 29
30 162 6 20 1.918744 1.919128 23
31 136 6 27 1.919026 1.919483 26
32 173 6 31 1.929667 1.930227 23
33 137 6 40 1.934655 1.935284 26
34 161 6 46 1.732352 1.732353 20
35 54 7 16 2.445289 2.446265 29
36 81 7 19 1.821762 1.822115 24
37 68 7 25 1.950435 1.950799 25
38 142 7 32 1.963950 1.964534 24
39 69 7 38 2.015742 2.016380 25
40 143 7 47 1.739367 1.739380 23
41 164 8 14 2.402912 2.404525 27
42 118 8 17 1.948569 1.949013 23
43 165 8 26 1.975441 1.975870 25
44 117 8 30 1.906504 1.907182 27
45 119 8 37 1.918120 1.919431 23
46 171 8 48 1.732659 1.732665 21
47 144 9 14 2.402926 2.404567 27
48 63 9 19 2.178510 2.178875 25
49 183 9 23 1.962959 1.963365 25
50 55 9 30 1.973357 1.973982 27
51 145 9 36 1.749804 1.749820 22
52 64 9 49 1.747767 1.747789 22
53 59 10 16 2.459040 2.460078 29
54 146 10 17 1.924692 1.925108 23
55 147 10 24 1.923661 1.924087 23
56 62 10 32 1.931624 1.932279 24
57 181 10 35 1.943545 1.944172 25
58 65 10 50 1.733320 1.733322 20
59 109 11 13 2.513378 2.514417 29
60 139 11 20 1.943640 1.944032 23
61 158 11 22 1.959020 1.959443 24
62 172 11 29 1.872896 1.873388 23
63 107 11 33 1.937424 1.937973 23
64 138 11 51 1.734363 1.734367 22
65 86 12 15 2.527532 2.528448 29
66 176 12 18 1.927088 1.927557 23
67 102 12 21 1.908788 1.910011 23
68 140 12 31 1.956991 1.957568 23
69 159 12 34 1.932620 1.933197 23
70 115 12 42 1.734162 1.734166 22
71 114 14 21 3.265995 3.322794 37
72 96 14 28 3.081742 3.084229 33
73 121 21 36 3.164119 3.167539 35
74 182 21 52 1.007602 1.007698 18
75 153 25 27 3.262734 3.271007 35
76 180 28 52 1.683845 1.689041 23
77 90 28 53 1.758376 1.759493 24
78 120 37 53 1.003088 1.003216 20

Timing

Factor
Cpu 56167.76
System 437.91
Elapsed 58248.57


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