GENERAL INFO

Title: /SiTaW Si01Ta01W10O39-0H-iso-3265920
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115377
Program: ADF 2019
Author: Buils, Jordi
Formula: O39SiTaW10
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: -9
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 0.60
System 0.03
Elapsed 0.68

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.31
System 0.05
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.02
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -374.2337 eV
Kinetic Energy 407.5437 eV
Coulomb (Steric+OrbInt) Energy 16.3439 eV
XC Energy -420.2633 eV
Solvation -96.8986 eV
Total Bonding Energy -467.5080 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000070806
Orthogonalized Fragments: 0.00046179124922
SCF: 0.00032233332742

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
2.62523027 0.56721499 5.56522496 6.17942519

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.35368128 -1.50514919 -1.71373562 31.41193708 -0.63371683 -12.05825579

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.579647 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.512 41.708 228.579 319.799
Internal Energy (kcal.mol-1): 0.889 0.889 118.996 120.774
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 213.331 219.293
G (kJ.mol-1 // kcal.mol-1) -44998.8 // -10755

QTAIM

Geometry in the CP search

Atom x y z
W 0.123084 0.011334 3.513287
W -0.125780 3.568069 0.002102
W 2.471534 -1.818014 1.828043
W 2.574938 1.710264 -1.906193
W -2.545984 1.829608 -1.723457
W -2.465540 -2.057367 1.660483
W -2.464041 -2.070949 -1.678427
W -2.560777 1.845737 1.679020
W 2.574865 1.712646 1.866067
W 2.486708 -1.828648 -1.867711
Si -0.069470 -0.073585 -0.012178
Ta 0.130853 -0.006228 -3.558774
O 0.914231 -0.080398 1.336963
O -1.117857 -1.345870 -0.005877
O 0.930126 -0.091042 -1.339714
O -0.957034 1.344736 -0.014350
O -3.019262 0.088199 1.599908
O 3.007050 -1.554385 0.005415
O -3.063274 0.099242 -1.578149
O 3.037490 1.698942 0.010665
O 1.419967 -3.176551 -1.516565
O 1.126668 2.913009 1.326756
O -1.182873 -1.337338 -2.894167
O -1.119496 1.353418 2.920910
O -1.183974 1.406718 -2.964049
O -1.119196 -1.299722 2.885173
O 1.138405 2.921916 -1.291415
O 1.361484 -3.141070 1.522577
O 3.446482 0.104290 2.162813
O -3.480675 -2.196562 0.019410
O 3.480331 0.118486 -2.125083
O -3.431207 2.281219 0.017296
O 1.502452 1.392112 3.484982
O 1.629990 -1.337052 -3.533831
O -1.478580 3.524403 1.373811
O -1.846626 -3.721263 -1.656195
O -1.806141 -3.691323 1.682306
O -1.497896 3.544333 -1.329720
O 1.553707 -1.297399 3.519242
O 1.549282 1.446848 -3.492083
O -0.220327 0.004289 5.240112
O 3.942879 -2.637508 -2.476754
O -0.206078 -0.022869 -5.329655
O 0.255293 5.289710 0.015276
O 3.884369 -2.649426 2.504203
O 3.751184 2.888409 -2.478184
O -3.772695 2.550460 -2.773511
O -3.823423 -2.234831 2.791914
O -3.874932 -2.256549 -2.743333
O -3.730772 2.526804 2.813500
O 3.729737 2.875546 2.507137

Total CPs

Type CP Number
3,-3 51
3,-1 76
3,+1 37
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.123084 0.011334 3.513287 0.4361414E+07
2 -0.125780 3.568069 0.002102 0.4361415E+07
3 2.471534 -1.818014 1.828043 0.4361415E+07
4 2.574938 1.710264 -1.906193 0.4361415E+07
5 -2.545984 1.829608 -1.723457 0.4361415E+07
6 -2.465540 -2.057367 1.660483 0.4361415E+07
7 -2.464041 -2.070949 -1.678427 0.4361415E+07
8 -2.560777 1.845737 1.679020 0.4361414E+07
9 2.574865 1.712646 1.866067 0.4361415E+07
10 2.486708 -1.828648 -1.867711 0.4361415E+07
11 -0.069470 -0.073585 -0.012178 0.1943330E+04
12 0.130853 -0.006228 -3.558774 0.3882646E+07
13 0.914231 -0.080398 1.336963 0.3186824E+03
14 -1.117857 -1.345870 -0.005877 0.3186406E+03
15 0.930126 -0.091042 -1.339714 0.3186732E+03
16 -0.957034 1.344736 -0.014350 0.3186760E+03
17 -3.019262 0.088199 1.599908 0.3190248E+03
18 3.007050 -1.554385 0.005415 0.3188192E+03
19 -3.063274 0.099242 -1.578149 0.3190418E+03
20 3.037490 1.698942 0.010665 0.3188500E+03
21 1.419967 -3.176551 -1.516565 0.3192869E+03
22 1.126668 2.913009 1.326756 0.3188711E+03
23 -1.182873 -1.337338 -2.894167 0.3188122E+03
24 -1.119496 1.353418 2.920910 0.3188642E+03
25 -1.183974 1.406718 -2.964049 0.3188567E+03
26 -1.119196 -1.299722 2.885173 0.3188380E+03
27 1.138405 2.921916 -1.291415 0.3188692E+03
28 1.361484 -3.141070 1.522577 0.3193004E+03
29 3.446482 0.104290 2.162813 0.3190098E+03
30 -3.480675 -2.196562 0.019410 0.3188949E+03
31 3.480331 0.118486 -2.125083 0.3190182E+03
32 -3.431207 2.281219 0.017296 0.3189177E+03
33 1.502452 1.392112 3.484982 0.3189160E+03
34 1.629990 -1.337052 -3.533831 0.3188783E+03
35 -1.478580 3.524403 1.373811 0.3189328E+03
36 -1.846626 -3.721263 -1.656195 0.3192123E+03
37 -1.806141 -3.691323 1.682306 0.3192195E+03
38 -1.497896 3.544333 -1.329720 0.3189399E+03
39 1.553707 -1.297399 3.519242 0.3189149E+03
40 1.549282 1.446848 -3.492083 0.3189002E+03
41 -0.220327 0.004289 5.240112 0.3192249E+03
42 3.942879 -2.637508 -2.476754 0.3191635E+03
43 -0.206078 -0.022869 -5.329655 0.3190941E+03
44 0.255293 5.289710 0.015276 0.3192026E+03
45 3.884369 -2.649426 2.504203 0.3191673E+03
46 3.751184 2.888409 -2.478184 0.3192080E+03
47 -3.772695 2.550460 -2.773511 0.3191842E+03
48 -3.823423 -2.234831 2.791914 0.3191672E+03
49 -3.874932 -2.256549 -2.743333 0.3191579E+03
50 -3.730772 2.526804 2.813500 0.3191945E+03
51 3.729737 2.875546 2.507137 0.3192114E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -1.721673 1.564716 -0.849718 0.5027241E-01 0.1882542E+00 0.9356447E-01 0.2506598E+01 0.1720138E-01 0.5103727E-01 -0.5501099E-01 -0.3973715E-02
55 -1.977205 2.722664 1.507378 0.1182827E+00 0.4704429E+00 0.7144830E+00 0.4174858E+01 0.2335740E-01 0.1602418E+00 -0.2028730E+00 -0.4263111E-01
56 -1.790841 1.576531 2.327847 0.1318254E+00 0.5471720E+00 0.9584540E+00 0.4300189E+01 0.8273516E-02 0.1892346E+00 -0.2416763E+00 -0.5244164E-01
72 -1.813630 1.597175 -2.376383 0.1604437E+00 0.6567410E+00 0.1445706E+01 0.4970769E+01 0.1234613E-01 0.2454780E+00 -0.3267708E+00 -0.8129276E-01
77 -0.506231 -0.597739 -0.009503 0.1401204E+00 0.7383036E+00 0.1650095E+01 0.3528151E+01 0.3583109E-01 0.2315859E+00 -0.2785959E+00 -0.4700998E-01
82 2.976208 0.068653 0.055297 0.5551012E-02 0.2233890E-01 0.6946573E-03 0.5368319E+00 0.3346341E+01 0.4222826E-02 -0.2860928E-02 0.1361899E-02
88 1.663807 -0.930702 1.557075 0.4993725E-01 0.1852175E+00 0.9205536E-01 0.2519449E+01 0.1526478E-01 0.5031316E-01 -0.5432195E-01 -0.4008795E-02
97 1.715905 0.800450 1.580614 0.3837576E-01 0.1404056E+00 0.4730945E-01 0.2142843E+01 0.3030365E-01 0.3593707E-01 -0.3677274E-01 -0.8356639E-03
98 1.722940 0.794686 -1.600863 0.3808765E-01 0.1388682E+00 0.4619813E-01 0.2139525E+01 0.2364753E-01 0.3552436E-01 -0.3633168E-01 -0.8073184E-03
99 3.209788 2.345542 -2.215481 0.2295323E+00 0.8414312E+00 0.2825700E+01 0.7046945E+01 0.4759334E-02 0.3873019E+00 -0.5642459E+00 -0.1769440E+00
100 3.198111 2.339666 2.212721 0.2298114E+00 0.8421733E+00 0.2831636E+01 0.7055008E+01 0.6027171E-02 0.3879264E+00 -0.5653094E+00 -0.1773830E+00
102 -2.742701 -0.929327 1.625197 0.7071812E-01 0.2936732E+00 0.2398691E+00 0.2837701E+01 0.4902780E-02 0.8366874E-01 -0.9391917E-01 -0.1025043E-01
103 -0.205730 -3.406380 -1.587704 0.4158544E-02 0.1548378E-01 0.4380598E-03 0.4785987E+00 0.1842950E+00 0.2889402E-02 -0.1907858E-02 0.9815436E-03
104 -2.810439 0.896085 -1.641387 0.1973272E+00 0.7981142E+00 0.2213510E+01 0.5774659E+01 0.2322262E-01 0.3250539E+00 -0.4505793E+00 -0.1255254E+00
105 -3.008539 2.072431 0.787062 0.1498994E+00 0.5839529E+00 0.1189949E+01 0.4991546E+01 0.4861755E-01 0.2187766E+00 -0.2915650E+00 -0.7278841E-01
106 -3.191473 2.213736 2.289995 0.2258036E+00 0.8442337E+00 0.2764688E+01 0.6834427E+01 0.7782382E-02 0.3811162E+00 -0.5511739E+00 -0.1700577E+00
107 -1.727050 1.572312 0.815126 0.5000715E-01 0.1880710E+00 0.9266059E-01 0.2487014E+01 0.1360349E-01 0.5083413E-01 -0.5465051E-01 -0.3816386E-02
110 -1.778612 -1.670174 -2.316114 0.1505693E+00 0.6217638E+00 0.1274535E+01 0.4722969E+01 0.1446637E-01 0.2259845E+00 -0.2965280E+00 -0.7054350E-01
111 -1.758835 -1.673083 -0.821965 0.6502388E-01 0.2501078E+00 0.1787626E+00 0.2896949E+01 0.2309086E-01 0.7187419E-01 -0.8122143E-01 -0.9347242E-02
112 -1.757047 -1.665084 0.808672 0.6628436E-01 0.2560876E+00 0.1877205E+00 0.2921302E+01 0.2484243E-01 0.7385248E-01 -0.8368306E-01 -0.9830580E-02
113 -1.749051 -1.643735 2.298915 0.1286642E+00 0.5397316E+00 0.9227798E+00 0.4186633E+01 0.1012893E-01 0.1841077E+00 -0.2332825E+00 -0.4917479E-01
117 -0.567120 -0.706397 -3.196632 0.1229081E+00 0.5361629E+00 0.8849940E+00 0.3904964E+01 0.6622807E-02 0.1765978E+00 -0.2191550E+00 -0.4255713E-01
118 -0.539597 -0.679302 3.164537 0.1499397E+00 0.6352778E+00 0.1285194E+01 0.4590332E+01 0.1948855E-01 0.2273853E+00 -0.2959511E+00 -0.6856585E-01
119 0.014229 2.089267 2.095302 0.6518188E-02 0.2638453E-01 0.1022656E-02 0.5940303E+00 0.1640800E+01 0.5050472E-02 -0.3504812E-02 0.1545660E-02
120 -0.540656 0.716908 3.182781 0.1468605E+00 0.6151748E+00 0.1213214E+01 0.4579200E+01 0.1644767E-01 0.2199045E+00 -0.2860153E+00 -0.6611078E-01
121 -0.060567 0.007253 4.444506 0.2289675E+00 0.8675623E+00 0.2882104E+01 0.6806684E+01 0.1650317E-02 0.3906446E+00 -0.5643987E+00 -0.1737541E+00
122 -0.534735 2.411591 -0.005894 0.5096525E-01 0.1947446E+00 0.9919851E-01 0.2478970E+01 0.9327111E-02 0.5257268E-01 -0.5645922E-01 -0.3886535E-02
123 -0.058678 2.146451 -2.055939 0.5815756E-02 0.2330494E-01 0.7470810E-03 0.5561289E+00 0.3851498E+01 0.4424180E-02 -0.3022125E-02 0.1402056E-02
125 0.857161 0.740884 3.479431 0.1400049E+00 0.5513556E+00 0.1030563E+01 0.4717952E+01 0.4672841E-01 0.2002788E+00 -0.2627187E+00 -0.6243991E-01
126 0.881307 0.758565 -3.509501 0.1123681E+00 0.4643839E+00 0.6873696E+00 0.3882764E+01 0.1326926E-01 0.1525262E+00 -0.1889564E+00 -0.3643021E-01
127 2.969376 -0.801927 1.997355 0.7954669E-01 0.3192821E+00 0.2977938E+00 0.3175475E+01 0.7929346E-02 0.9545837E-01 -0.1110962E+00 -0.1563784E-01
128 2.017312 1.561137 -2.741474 0.1571024E+00 0.6111339E+00 0.1311319E+01 0.5157605E+01 0.2981259E-01 0.2331885E+00 -0.3135935E+00 -0.8040499E-01
129 0.512101 -0.034316 2.378194 0.5858207E-01 0.2242345E+00 0.1379364E+00 0.2715513E+01 0.9419632E-02 0.6274374E-01 -0.6942886E-01 -0.6685111E-02
130 1.994453 1.532890 2.713224 0.1343900E+00 0.5268427E+00 0.9407325E+00 0.4611871E+01 0.3105531E-01 0.1890459E+00 -0.2463811E+00 -0.5733521E-01
131 3.272408 -2.263409 -2.196816 0.2218144E+00 0.8231291E+00 0.2651970E+01 0.6804475E+01 0.1879357E-01 0.3705616E+00 -0.5353409E+00 -0.1647793E+00
133 3.233672 -2.264937 2.193656 0.2219654E+00 0.8250661E+00 0.2659054E+01 0.6796208E+01 0.1992948E-01 0.3711494E+00 -0.5360323E+00 -0.1648829E+00
134 2.747967 -1.682385 -0.870272 0.1322081E+00 0.5449443E+00 0.9591251E+00 0.4338680E+01 0.6251529E-02 0.1893382E+00 -0.2424403E+00 -0.5310211E-01
135 2.741268 -1.677340 0.853592 0.1485010E+00 0.6091265E+00 0.1227159E+01 0.4711089E+01 0.1032892E-01 0.2210898E+00 -0.2898980E+00 -0.6880818E-01
136 -2.997857 2.063978 -0.794862 0.1227434E+00 0.4841910E+00 0.7749472E+00 0.4314461E+01 0.3219112E-01 0.1677412E+00 -0.2144346E+00 -0.4669340E-01
137 -3.207553 2.219217 -2.288424 0.2246813E+00 0.8385947E+00 0.2731020E+01 0.6823481E+01 0.5763152E-02 0.3781881E+00 -0.5467275E+00 -0.1685394E+00
138 -2.130611 -2.961132 -1.665935 0.2279120E+00 0.8687618E+00 0.2867342E+01 0.6745141E+01 0.7449285E-02 0.3889570E+00 -0.5607235E+00 -0.1717665E+00
139 -2.108815 -2.938260 1.672262 0.2279065E+00 0.8747469E+00 0.2879273E+01 0.6698721E+01 0.9333547E-02 0.3899447E+00 -0.5612027E+00 -0.1712580E+00
140 -1.983581 2.724593 -1.503537 0.1106226E+00 0.4375626E+00 0.6136224E+00 0.4014634E+01 0.1579619E-01 0.1461210E+00 -0.1828514E+00 -0.3673035E-01
141 -0.857631 3.537737 -0.704563 0.1553530E+00 0.6082196E+00 0.1286812E+01 0.5086497E+01 0.5217220E-01 0.2302744E+00 -0.3084939E+00 -0.7821950E-01
142 -0.845964 3.526875 0.729452 0.1497107E+00 0.5853623E+00 0.1186658E+01 0.4969086E+01 0.4449102E-01 0.2187569E+00 -0.2911732E+00 -0.7241629E-01
144 0.548716 3.209949 -0.678091 0.1475789E+00 0.6181855E+00 0.1230807E+01 0.4594112E+01 0.1655772E-01 0.2213648E+00 -0.2881832E+00 -0.6681843E-01
145 -0.215860 -3.381080 1.603050 0.4953258E-02 0.1891936E-01 0.6618684E-03 0.5242338E+00 0.1569769E+00 0.3566483E-02 -0.2403127E-02 0.1163356E-02
146 1.468391 -3.085177 0.002796 0.7382284E-02 0.2996963E-01 0.1522374E-02 0.6435511E+00 0.6053314E+00 0.5798563E-02 -0.4104718E-02 0.1693845E-02
147 1.978791 -1.527612 2.713204 0.1267308E+00 0.4865921E+00 0.8173049E+00 0.4528125E+01 0.2945376E-01 0.1729049E+00 -0.2241618E+00 -0.5125690E-01
149 1.679141 -0.941945 -1.577120 0.4899099E-01 0.1812758E+00 0.8751245E-01 0.2493449E+01 0.2356001E-01 0.4904604E-01 -0.5277314E-01 -0.3727098E-02
150 0.541133 3.205638 0.698679 0.1416817E+00 0.5914586E+00 0.1123308E+01 0.4486196E+01 0.1332045E-01 0.2091347E+00 -0.2704048E+00 -0.6127009E-01
151 1.871414 -2.531958 1.664409 0.2333714E+00 0.8994430E+00 0.3047376E+01 0.6777229E+01 0.9838488E-02 0.4038960E+00 -0.5829312E+00 -0.1790352E+00
152 2.023875 -1.553352 -2.744593 0.1463566E+00 0.5571387E+00 0.1108912E+01 0.5027327E+01 0.2310842E-01 0.2095614E+00 -0.2798381E+00 -0.7027671E-01
153 2.804605 1.703961 0.873876 0.1503142E+00 0.6285232E+00 0.1279581E+01 0.4658992E+01 0.1769032E-01 0.2267657E+00 -0.2964007E+00 -0.6963494E-01
154 -3.226038 -2.168549 -2.250468 0.2196395E+00 0.8267203E+00 0.2625548E+01 0.6664568E+01 0.2077318E-01 0.3673589E+00 -0.5280378E+00 -0.1606789E+00
155 -3.198579 -2.150418 2.268848 0.2201184E+00 0.8329478E+00 0.2649082E+01 0.6638795E+01 0.2413854E-01 0.3692317E+00 -0.5302264E+00 -0.1609947E+00
156 -2.764926 -0.931763 -1.621273 0.6457852E-01 0.2647252E+00 0.1921476E+00 0.2705814E+01 0.6425908E-02 0.7396658E-01 -0.8175187E-01 -0.7785285E-02
157 -0.567150 0.735044 -3.233242 0.1130786E+00 0.4887182E+00 0.7323595E+00 0.3728399E+01 0.1175409E-01 0.1573754E+00 -0.1925712E+00 -0.3519583E-01
158 0.924205 -0.709231 -3.531290 0.1205838E+00 0.4970952E+00 0.7981187E+00 0.4079955E+01 0.3804075E-01 0.1673545E+00 -0.2104351E+00 -0.4308065E-01
159 0.884544 -0.681633 3.497475 0.1448177E+00 0.5729625E+00 0.1113209E+01 0.4803114E+01 0.6482506E-01 0.2101606E+00 -0.2770805E+00 -0.6691996E-01
160 1.910493 -2.556284 -1.678345 0.2329956E+00 0.8944458E+00 0.3027548E+01 0.6796815E+01 0.8180498E-02 0.4023819E+00 -0.5811523E+00 -0.1787704E+00
161 3.027634 0.843748 2.019454 0.1807248E+00 0.7045227E+00 0.1778424E+01 0.5650427E+01 0.4973745E-01 0.2832894E+00 -0.3904481E+00 -0.1071587E+00
162 2.803965 1.703407 -0.885955 0.1289962E+00 0.5429037E+00 0.9243841E+00 0.4180086E+01 0.1062676E-01 0.1850416E+00 -0.2343574E+00 -0.4931571E-01
163 -2.791868 0.897970 1.633484 0.1936989E+00 0.7913925E+00 0.2146208E+01 0.5646335E+01 0.2475561E-01 0.3180849E+00 -0.4383216E+00 -0.1202368E+00
164 0.521295 -0.046518 -2.398316 0.5184807E-01 0.2115236E+00 0.1177095E+00 0.2348598E+01 0.9885866E-02 0.5595325E-01 -0.5902562E-01 -0.3072366E-02
165 -0.048672 -0.015463 -4.509535 0.2053839E+00 0.7904406E+00 0.2311572E+01 0.6232869E+01 0.2264743E-02 0.3370198E+00 -0.4764294E+00 -0.1394096E+00
166 -0.434048 0.511388 -0.012836 0.1326253E+00 0.6704035E+00 0.1401108E+01 0.3545312E+01 0.5151252E-02 0.2107668E+00 -0.2539327E+00 -0.4316593E-01
167 3.047370 0.849901 -2.016518 0.1848813E+00 0.7169022E+00 0.1861771E+01 0.5767332E+01 0.4949620E-01 0.2917592E+00 -0.4042929E+00 -0.1125337E+00
168 -2.986756 -2.129042 -0.770908 0.1301532E+00 0.4997010E+00 0.8679800E+00 0.4609574E+01 0.4558126E-01 0.1792589E+00 -0.2335925E+00 -0.5433362E-01
169 -2.990226 -2.123418 0.779785 0.1472705E+00 0.5578354E+00 0.1126817E+01 0.5073411E+01 0.5439076E-01 0.2108946E+00 -0.2823303E+00 -0.7143573E-01
170 0.078674 4.496386 0.009243 0.2274562E+00 0.8514566E+00 0.2815425E+01 0.6859308E+01 0.1117614E-02 0.3852596E+00 -0.5576550E+00 -0.1723954E+00
171 1.809236 2.342539 -1.567873 0.1278062E+00 0.5387780E+00 0.9027696E+00 0.4147534E+01 0.9919178E-02 0.1829047E+00 -0.2311149E+00 -0.4821017E-01
172 1.801027 2.339862 1.567922 0.1347207E+00 0.5684488E+00 0.1012537E+01 0.4291860E+01 0.8930235E-02 0.1963957E+00 -0.2506793E+00 -0.5428354E-01
173 0.342175 -0.081913 -0.560665 0.1362747E+00 0.7016276E+00 0.1519394E+01 0.3544314E+01 0.5966041E-02 0.2205541E+00 -0.2657013E+00 -0.4514721E-01
174 0.333522 -0.077350 0.545725 0.1337160E+00 0.6789637E+00 0.1438724E+01 0.3548722E+01 0.4826858E-02 0.2135545E+00 -0.2573681E+00 -0.4381358E-01
175 2.993803 -0.800453 -1.995359 0.7567616E-01 0.3025843E+00 0.2653391E+00 0.3083414E+01 0.6096764E-02 0.8930542E-01 -0.1029648E+00 -0.1365934E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -2.185809 1.770069 -0.060542 0.2728523E-01 0.1020339E+00 0.1413161E-01 0.1670122E+01 -0.3658501E+01 0.2410602E-01 -0.2270357E-01 0.1402449E-02
54 -2.945838 -0.410621 0.005360 0.5507323E-02 0.2276167E-01 0.3698994E-03 0.5199680E+00 -0.1189658E+01 0.4286750E-02 -0.2883084E-02 0.1403666E-02
57 -0.530497 0.802337 1.529585 0.8791623E-02 0.3498847E-01 0.9218041E-03 0.7375701E+00 -0.1385134E+01 0.6906680E-02 -0.5066243E-02 0.1840437E-02
59 0.529027 1.488537 -0.854555 0.8107468E-02 0.3234691E-01 0.7978404E-03 0.6970368E+00 -0.1398246E+01 0.6330610E-02 -0.4574492E-02 0.1756118E-02
60 -1.771870 0.017281 -2.449469 0.1086792E-01 0.5040649E-01 0.1757206E-02 0.7289608E+00 -0.1301150E+01 0.9932096E-02 -0.7262570E-02 0.2669526E-02
61 -1.732106 0.031195 0.705387 0.9548406E-02 0.3865225E-01 0.1168249E-02 0.7661665E+00 -0.1424973E+01 0.7675961E-02 -0.5688859E-02 0.1987102E-02
62 -1.743537 0.011524 2.430576 0.1151719E-01 0.5607457E-01 0.2144257E-02 0.7218130E+00 -0.1286418E+01 0.1103224E-01 -0.8045827E-02 0.2986408E-02
63 -0.228210 -2.643745 -1.879681 0.3021784E-02 0.1177525E-01 0.1221962E-03 0.3696140E+00 -0.1551948E+01 0.2143888E-02 -0.1343963E-02 0.7999254E-03
64 0.211110 1.953297 2.233779 0.6423335E-02 0.2709057E-01 0.7879859E-03 0.5645849E+00 -0.2237448E+01 0.5152384E-02 -0.3532125E-02 0.1620259E-02
65 -0.526727 0.787593 -1.592948 0.8245810E-02 0.3149194E-01 0.7503660E-03 0.7364377E+00 -0.1389954E+01 0.6214983E-02 -0.4556982E-02 0.1658001E-02
69 -1.749863 0.023449 -0.715020 0.9432036E-02 0.3797130E-01 0.1128050E-02 0.7641293E+00 -0.1425356E+01 0.7537507E-02 -0.5582190E-02 0.1955317E-02
70 -0.574922 -0.846413 -1.519091 0.9439667E-02 0.3760939E-01 0.1110487E-02 0.7725229E+00 -0.1429717E+01 0.7478819E-02 -0.5555292E-02 0.1923528E-02
71 1.690866 -2.834829 0.001355 0.7114174E-02 0.3167400E-01 0.1032710E-02 0.5725117E+00 -0.1952173E+01 0.6034573E-02 -0.4150645E-02 0.1883928E-02
74 -1.991241 2.870615 0.008537 0.1269585E-01 0.5816798E-01 0.1837047E-02 0.8185249E+00 -0.1075914E+01 0.1167849E-01 -0.8814994E-02 0.2863501E-02
75 -0.266349 -2.514855 1.220952 0.3077997E-02 0.1215133E-01 0.1090533E-03 0.3693485E+00 -0.1234651E+01 0.2212225E-02 -0.1386617E-02 0.8256077E-03
76 0.508734 1.494645 0.848040 0.8119356E-02 0.3249458E-01 0.7971522E-03 0.6955658E+00 -0.1388001E+01 0.6357518E-02 -0.4591391E-02 0.1766127E-02
78 1.692544 0.722762 -0.002448 0.7094450E-02 0.2776986E-01 0.5823234E-03 0.6499860E+00 -0.1387556E+01 0.5380395E-02 -0.3818324E-02 0.1562071E-02
79 -0.578274 -0.850333 1.486867 0.9689771E-02 0.3968717E-01 0.1221896E-02 0.7646902E+00 -0.1416857E+01 0.7879044E-02 -0.5836297E-02 0.2042748E-02
80 -0.244525 -2.609325 1.906885 0.3448394E-02 0.1360047E-01 0.1591778E-03 0.3987988E+00 -0.1520065E+01 0.2492739E-02 -0.1585360E-02 0.9073788E-03
83 1.755622 2.488457 0.013316 0.1246020E-01 0.6238335E-01 0.2590034E-02 0.7397517E+00 -0.1249300E+01 0.1232007E-01 -0.9044294E-02 0.3275771E-02
84 0.177455 1.986360 -2.234225 0.5719285E-02 0.2316615E-01 0.5811211E-03 0.5440794E+00 -0.2299863E+01 0.4386200E-02 -0.2980864E-02 0.1405336E-02
86 1.646134 -0.749907 0.004159 0.9186913E-02 0.3826705E-01 0.1093054E-02 0.7256673E+00 -0.1376483E+01 0.7534889E-02 -0.5503016E-02 0.2031873E-02
87 1.220036 0.658131 -2.401611 0.2439101E-01 0.8704756E-01 0.1057692E-01 0.1623950E+01 -0.4262035E+01 0.2039797E-01 -0.1903404E-01 0.1363925E-02
89 1.315536 -0.777376 2.327098 0.2940588E-01 0.1135590E+00 0.1755563E-01 0.1699998E+01 -0.3713443E+01 0.2697026E-01 -0.2555076E-01 0.1419495E-02
90 2.020220 0.021033 -2.805407 0.1176755E-01 0.5037998E-01 0.1358396E-02 0.8327191E+00 -0.1041470E+01 0.1014468E-01 -0.7694363E-02 0.2450316E-02
91 2.985936 0.066519 -0.252493 0.5474338E-02 0.2258380E-01 0.5552278E-03 0.5188425E+00 -0.2364890E+01 0.4252192E-02 -0.2858436E-02 0.1393757E-02
93 2.028564 0.018772 2.823663 0.1229442E-01 0.5629354E-01 0.1776567E-02 0.8016808E+00 -0.1098897E+01 0.1126265E-01 -0.8451916E-02 0.2810734E-02
94 2.199191 -0.178359 -1.730246 0.2375904E-01 0.8870007E-01 0.1008960E-01 0.1525471E+01 -0.2962638E+01 0.2042124E-01 -0.1866746E-01 0.1753781E-02
95 2.175910 -0.156880 1.731968 0.2427894E-01 0.9103129E-01 0.1088104E-01 0.1541010E+01 -0.3221256E+01 0.2101689E-01 -0.1927595E-01 0.1740936E-02
101 2.972559 0.066052 0.228322 0.5534719E-02 0.2272000E-01 0.6088819E-03 0.5252475E+00 -0.3584240E+01 0.4283902E-02 -0.2887803E-02 0.1396099E-02
108 -2.267420 -1.793524 -0.053389 0.3336155E-01 0.1366509E+00 0.2575312E-01 0.1743456E+01 -0.4401617E+01 0.3270201E-01 -0.3124131E-01 0.1460705E-02
109 -1.303573 2.362525 -0.731118 0.2760254E-01 0.1054390E+00 0.1498936E-01 0.1647633E+01 -0.3578602E+01 0.2481170E-01 -0.2326364E-01 0.1548051E-02
114 -0.158768 2.213401 -1.979390 0.5806145E-02 0.2381273E-01 0.6747925E-03 0.5427717E+00 -0.4129292E+01 0.4507324E-02 -0.3061467E-02 0.1445857E-02
115 -1.270487 2.373921 0.708833 0.2736344E-01 0.1037035E+00 0.1452304E-01 0.1651089E+01 -0.3588002E+01 0.2441825E-01 -0.2291061E-01 0.1507636E-02
116 -0.219207 2.255596 1.935537 0.6369194E-02 0.2695431E-01 0.7460286E-03 0.5594901E+00 -0.1995263E+01 0.5120746E-02 -0.3502915E-02 0.1617831E-02
124 1.343501 0.740707 2.277172 0.2567393E-01 0.9348940E-01 0.1114312E-01 0.1646915E+01 -0.2806073E+01 0.2199695E-01 -0.2062155E-01 0.1375403E-02
148 1.154428 -0.648359 -2.484421 0.2771220E-01 0.1041812E+00 0.1495742E-01 0.1678580E+01 -0.4085831E+01 0.2465006E-01 -0.2325481E-01 0.1395246E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.144238 0.013225 -1.576028 0.5047159E-02 0.1930924E-01 0.1316560E-03 0.5299803E+00 -0.3122296E+00 0.3644603E-02 -0.2461896E-02 0.1182707E-02
66 -2.375518 0.018323 -0.000590 0.5291807E-02 0.2213422E-01 0.2329668E-03 0.5002907E+00 -0.5982204E+00 0.4150433E-02 -0.2767313E-02 0.1383120E-02
67 0.018759 1.568809 1.584738 0.4969364E-02 0.2069581E-01 0.1756442E-03 0.4818353E+00 -0.2817306E+00 0.3864801E-02 -0.2555649E-02 0.1309152E-02
68 -1.138691 0.007462 1.538112 0.5166929E-02 0.2061459E-01 0.1487666E-03 0.5162095E+00 -0.2402309E+00 0.3879158E-02 -0.2604669E-02 0.1274489E-02
73 0.032304 1.576222 -1.654910 0.4630214E-02 0.1888535E-01 0.1516921E-03 0.4693425E+00 -0.2804124E+00 0.3516879E-02 -0.2312421E-02 0.1204458E-02
81 -0.229766 -2.340878 1.395096 0.3053773E-02 0.1212935E-01 0.9551064E-04 0.3651773E+00 -0.7190370E+00 0.2206114E-02 -0.1379892E-02 0.8262221E-03
85 1.111447 1.472126 -0.001068 0.4428891E-02 0.1756333E-01 0.1100204E-03 0.4686312E+00 -0.7585634E-01 0.3270169E-02 -0.2149505E-02 0.1120664E-02
92 1.955505 0.012232 2.711893 0.1226600E-01 0.5545289E-01 0.1428734E-02 0.8107005E+00 -0.8650461E+00 0.1111530E-01 -0.8367382E-02 0.2747921E-02
96 1.992433 0.018369 -2.766689 0.1176633E-01 0.5013576E-01 0.1253331E-02 0.8366312E+00 -0.9536571E+00 0.1010367E-01 -0.7673409E-02 0.2430266E-02
132 2.291041 0.071973 -0.002398 0.4432989E-02 0.1857216E-01 0.1493350E-03 0.4438592E+00 -0.2838939E+00 0.3438835E-02 -0.2234631E-02 0.1204204E-02
143 -1.933999 2.779130 0.005844 0.1268050E-01 0.5744574E-01 0.1539266E-02 0.8271467E+00 -0.9026166E+00 0.1155413E-01 -0.8746817E-02 0.2807309E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 129 1 13 2.317480 2.318144 27
2 120 1 24 1.922526 1.923005 26
3 118 1 26 1.912238 1.912659 27
4 125 1 33 1.951923 1.952436 25
5 159 1 39 1.938943 1.939466 25
6 121 1 41 1.760655 1.760667 25
7 174 2 13 1.669699 1.669720 22
8 77 2 14 1.648595 1.648646 23
9 173 2 15 1.661881 1.661902 22
10 166 2 16 1.673144 1.673148 21
11 164 3 15 2.360140 2.361024 27
12 117 3 23 1.984800 1.985044 26
13 157 3 25 2.019624 2.019921 25
14 158 3 34 2.004776 2.005110 25
15 126 3 40 2.031704 2.031976 24
16 165 3 43 1.802726 1.802737 25
17 122 4 16 2.373702 2.374476 32
18 150 4 22 1.937121 1.937485 23
19 144 4 27 1.920642 1.921080 28
20 142 4 35 1.927060 1.927535 28
21 141 4 38 1.912333 1.912788 24
22 170 4 44 1.763360 1.763374 23
23 88 5 13 2.384463 2.385199 29
24 135 5 18 1.917876 1.918251 23
25 151 5 28 1.753852 1.753880 22
26 127 5 29 2.181249 2.181668 25
27 147 5 39 1.993390 1.993902 26
28 133 5 45 1.773286 1.773303 23
29 98 6 15 2.504198 2.504752 29
30 162 6 20 1.971910 1.972304 23
31 171 6 27 1.977291 1.977702 23
32 167 6 31 1.844290 1.844639 23
33 128 6 40 1.906936 1.907351 24
34 99 6 46 1.760328 1.760343 23
35 52 7 16 2.383466 2.384009 27
36 104 7 19 1.811869 1.812229 25
37 72 7 25 1.890232 1.890474 26
38 136 7 32 2.004443 2.004933 24
39 140 7 38 2.047877 2.048320 24
40 137 7 47 1.768350 1.768363 22
41 112 8 14 2.258148 2.259132 27
42 102 8 17 2.216694 2.217017 25
43 113 8 26 1.971429 1.971827 25
44 169 8 30 1.934682 1.935145 23
45 139 8 37 1.762128 1.762143 22
46 155 8 48 1.776366 1.776388 23
47 111 9 14 2.266137 2.266984 27
48 156 9 19 2.253635 2.253947 26
49 110 9 23 1.912485 1.912817 26
50 168 9 30 1.982922 1.983453 23
51 138 9 36 1.762167 1.762178 22
52 154 9 49 1.777382 1.777406 23
53 107 10 16 2.385476 2.386081 27
54 163 10 17 1.818078 1.818450 23
55 56 10 24 1.965187 1.965500 25
56 105 10 32 1.925778 1.926239 26
57 55 10 35 2.020451 2.020904 26
58 106 10 50 1.766291 1.766308 23
59 97 11 13 2.500532 2.501063 29
60 153 11 20 1.912257 1.912700 25
61 172 11 22 1.956784 1.957213 25
62 161 11 29 1.853263 1.853629 23
63 130 11 33 1.968171 1.968666 25
64 100 11 51 1.759840 1.759851 23
65 149 12 15 2.391862 2.392652 29
66 134 12 18 1.963308 1.963681 23
67 160 12 21 1.754446 1.754464 22
68 175 12 31 2.201104 2.201540 25
69 152 12 34 1.936902 1.937329 23
70 131 12 42 1.773589 1.773607 23
71 82 18 20 3.253474 3.256979 35
72 146 21 28 3.039912 3.050544 33
73 103 21 36 3.314640 3.316852 35
74 119 22 24 3.165265 3.167683 33
75 123 25 27 3.238360 3.243603 35
76 145 28 37 3.219028 3.220848 35

Timing

Factor
Cpu 51280.98
System 399.98
Elapsed 52569.02


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