GENERAL INFO

Title: /PTaW P01Ta03W06O31-3H-iso-25203
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116094
Program: ADF 2019
Author: Buils, Jordi
Formula: H3O31PTa3W6
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 0.34
System 0.03
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.04
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -312.9392 eV
Kinetic Energy 323.1494 eV
Coulomb (Steric+OrbInt) Energy -48.5565 eV
XC Energy -320.0884 eV
Solvation -12.4082 eV
Total Bonding Energy -370.8429 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000049063
Orthogonalized Fragments: 0.00040869594315
SCF: 0.00032117260154

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
-11.13066430 -17.63042831 -14.96276477 25.66335948

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.41922801 4.20198266 6.42901302 11.21442557 17.71606586 -9.79519756

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.678262 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.900 40.843 204.295 294.037
Internal Energy (kcal.mol-1): 0.889 0.889 116.403 118.180
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 178.523 184.484
G (kJ.mol-1 // kcal.mol-1) -35650.7 // -8520.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.418612 -2.407895 2.851593
W -0.025181 2.401067 2.830855
W 2.374472 -2.527953 0.043228
W 2.377256 2.788300 0.008501
W -2.380618 2.880946 0.394000
W 2.912771 0.370455 -2.357996
O 3.460045 -3.812776 -0.325077
O 3.511218 4.080777 0.230169
O -3.560736 4.100203 0.044674
O 0.960673 -0.890305 0.947003
O -1.017298 -0.760604 -0.750340
O 0.957822 0.923691 -0.813124
O -0.749480 0.985045 1.081219
O -3.440503 -1.296839 1.045603
O 2.812348 -1.208062 -1.342105
O 4.160629 0.240034 3.537819
O 3.117670 1.349405 1.095363
O 0.205503 3.596278 4.067650
O 1.354189 1.216939 3.183351
O -1.217950 0.876488 -3.360300
O -1.157826 -1.446601 2.718186
O -1.431055 2.684017 -1.177336
O -0.198853 3.495435 -3.771359
O 1.135161 3.131254 1.337256
O 0.870114 -3.052589 -1.061443
O 3.392890 -1.573816 1.337250
O 4.139637 0.010510 -3.523574
O 3.596030 1.743564 -1.408371
O -3.346603 1.510922 1.156897
O 1.725416 -1.416651 3.606836
O 1.568372 1.121438 -3.356964
O -1.459332 1.433382 3.437909
O -3.696086 -0.164835 3.603749
O -1.387985 3.591237 1.738451
O 1.340453 -3.385987 1.551224
O 1.402841 3.331139 -1.476532
O 0.057451 -3.618714 4.034405
Ta -0.035161 2.217790 -2.577985
Ta -2.567327 -0.058510 2.266032
Ta 2.802304 0.012595 2.438947
P -0.018822 0.004600 0.048063
H -1.613710 1.114214 -4.220673
H -4.269421 -1.695822 1.373130
H 1.053570 -3.875068 -1.560584

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 20
3,+3 2

CP type: (3,-3) Atom

CP # x y z rho
1 0.418612 -2.407895 2.851593 0.4361416E+07
2 -0.025181 2.401067 2.830855 0.4361414E+07
3 2.374472 -2.527953 0.043228 0.4361414E+07
4 2.377256 2.788300 0.008501 0.4361414E+07
5 -2.380618 2.880946 0.394000 0.4361416E+07
6 2.912771 0.370455 -2.357996 0.4361416E+07
7 3.460045 -3.812776 -0.325077 0.3194159E+03
8 3.511218 4.080777 0.230169 0.3193485E+03
9 -3.560736 4.100203 0.044674 0.3193519E+03
10 0.960673 -0.890305 0.947003 0.3187555E+03
11 -1.017298 -0.760604 -0.750340 0.3190364E+03
12 0.957822 0.923691 -0.813124 0.3187833E+03
13 -0.749480 0.985045 1.081219 0.3187707E+03
14 -3.440503 -1.296839 1.045603 0.3187077E+03
15 2.812348 -1.208062 -1.342105 0.3187918E+03
16 4.160629 0.240034 3.537819 0.3192327E+03
17 3.117670 1.349405 1.095363 0.3188518E+03
18 0.205503 3.596278 4.067650 0.3193466E+03
19 1.354189 1.216939 3.183351 0.3188747E+03
20 -1.217950 0.876488 -3.360300 0.3187031E+03
21 -1.157826 -1.446601 2.718186 0.3188115E+03
22 -1.431055 2.684017 -1.177336 0.3188083E+03
23 -0.198853 3.495435 -3.771359 0.3192529E+03
24 1.135161 3.131254 1.337256 0.3188914E+03
25 0.870114 -3.052589 -1.061443 0.3187902E+03
26 3.392890 -1.573816 1.337250 0.3189583E+03
27 4.139637 0.010510 -3.523574 0.3193666E+03
28 3.596030 1.743564 -1.408371 0.3190752E+03
29 -3.346603 1.510922 1.156897 0.3189528E+03
30 1.725416 -1.416651 3.606836 0.3190477E+03
31 1.568372 1.121438 -3.356964 0.3189749E+03
32 -1.459332 1.433382 3.437909 0.3190351E+03
33 -3.696086 -0.164835 3.603749 0.3192614E+03
34 -1.387985 3.591237 1.738451 0.3190374E+03
35 1.340453 -3.385987 1.551224 0.3189671E+03
36 1.402841 3.331139 -1.476532 0.3189841E+03
37 0.057451 -3.618714 4.034405 0.3193638E+03
38 -0.035161 2.217790 -2.577985 0.3882646E+07
39 -2.567327 -0.058510 2.266032 0.3882646E+07
40 2.802304 0.012595 2.438947 0.3882646E+07
41 -0.018822 0.004600 0.048063 0.2439620E+04
42 -1.613710 1.114214 -4.220673 0.4667140E+00
43 -4.269421 -1.695822 1.373130 0.4664191E+00
44 1.053570 -3.875068 -1.560584 0.4614113E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.957319 0.773908 1.677033 0.9950198E-01 0.4146364E+00 0.5363912E+00 0.3550847E+01 0.2654000E-01 0.1304523E+00 -0.1572456E+00 -0.2679323E-01
47 -1.867129 2.771674 -0.444122 0.1766183E+00 0.7349913E+00 0.1792717E+01 0.5212632E+01 0.1389164E-01 0.2821335E+00 -0.3805192E+00 -0.9838569E-01
48 -1.545718 1.893621 0.732686 0.3107018E-01 0.1139434E+00 0.2789142E-01 0.1857079E+01 0.1078268E+00 0.2780731E-01 -0.2712877E-01 0.6785389E-03
50 -1.841721 3.251553 1.117648 0.1973661E+00 0.7417107E+00 0.2106053E+01 0.6215837E+01 0.5288809E-01 0.3157165E+00 -0.4460053E+00 -0.1302888E+00
51 -0.797097 1.875827 3.139464 0.1909281E+00 0.7157895E+00 0.1945464E+01 0.6094585E+01 0.4834560E-01 0.3010666E+00 -0.4231858E+00 -0.1221192E+00
54 -0.664596 1.521282 -3.012568 0.1399371E+00 0.5602713E+00 0.1088406E+01 0.4639124E+01 0.1088739E+00 0.2016772E+00 -0.2632866E+00 -0.6160940E-01
55 -0.375615 1.661671 1.913240 0.5062092E-01 0.2025753E+00 0.1027592E+00 0.2356369E+01 0.5711660E-01 0.5365181E-01 -0.5665980E-01 -0.3007984E-02
56 -0.769544 2.458254 -1.831903 0.1070080E+00 0.4741583E+00 0.6759720E+00 0.3505235E+01 0.4691106E-01 0.1482779E+00 -0.1780162E+00 -0.2973831E-01
58 -1.973106 0.723722 2.862881 0.7495038E-01 0.3079838E+00 0.2797154E+00 0.2981089E+01 0.1162996E-01 0.8958595E-01 -0.1021759E+00 -0.1258999E-01
61 -0.121118 2.908296 -3.221152 0.2331419E+00 0.8635523E+00 0.2953080E+01 0.7047338E+01 0.9410481E-02 0.3974981E+00 -0.5791081E+00 -0.1816100E+00
64 -0.005764 -1.895682 -0.889811 0.8285587E-02 0.3463505E-01 0.2148908E-02 0.6749985E+00 0.2666314E+00 0.6746616E-02 -0.4834471E-02 0.1912145E-02
65 0.375172 -0.354411 0.412117 0.1828279E+00 0.5458024E+00 0.1565529E+01 0.7435586E+01 0.9622709E-02 0.2600654E+00 -0.3836803E+00 -0.1236148E+00
66 0.379082 0.374613 -0.295081 0.1865244E+00 0.5755136E+00 0.1683858E+01 0.7290939E+01 0.1125783E-01 0.2707537E+00 -0.3976290E+00 -0.1268753E+00
68 1.819504 -2.958943 0.844049 0.1177941E+00 0.4513837E+00 0.6945960E+00 0.4321221E+01 0.6664351E-02 0.1565027E+00 -0.2001594E+00 -0.4365672E-01
69 1.586123 -2.822052 -0.547110 0.1475422E+00 0.5690187E+00 0.1153914E+01 0.4989000E+01 0.1322264E+00 0.2131212E+00 -0.2839877E+00 -0.7086653E-01
70 1.629274 -1.671567 0.483705 0.5439969E-01 0.2109905E+00 0.1185822E+00 0.2550807E+01 0.1959639E-01 0.5758993E-01 -0.6243222E-01 -0.4842293E-02
71 2.597261 -1.820553 -0.687658 0.1302724E+00 0.5497133E+00 0.9579416E+00 0.4196601E+01 0.3444751E-01 0.1877409E+00 -0.2380534E+00 -0.5031253E-01
77 2.852301 -0.468667 -1.809545 0.1604112E+00 0.6873329E+00 0.1498666E+01 0.4747925E+01 0.2644132E-01 0.2505307E+00 -0.3292282E+00 -0.7869747E-01
79 3.534826 0.134865 3.031415 0.2297453E+00 0.8406450E+00 0.2811605E+01 0.7064447E+01 0.2608561E-02 0.3875530E+00 -0.5649447E+00 -0.1773917E+00
80 3.577096 0.175733 -2.989491 0.2485776E+00 0.9009686E+00 0.3311178E+01 0.7516348E+01 0.3575960E-02 0.4323278E+00 -0.6394135E+00 -0.2070857E+00
81 1.842311 -0.429241 1.661610 0.3445627E-01 0.1360591E+00 0.4322659E-01 0.1847848E+01 0.5502133E-01 0.3315220E-01 -0.3228963E-01 0.8625694E-03
82 3.270229 1.110591 -1.842180 0.2036342E+00 0.7620941E+00 0.2245241E+01 0.6373176E+01 0.5563176E-01 0.3293890E+00 -0.4682545E+00 -0.1388655E+00
83 -3.048611 -0.717893 1.635489 0.1423396E+00 0.5635757E+00 0.1119852E+01 0.4744647E+01 0.1092755E+00 0.2053446E+00 -0.2697953E+00 -0.6445068E-01
87 1.893868 0.633247 -1.562275 0.3344393E-01 0.1249939E+00 0.3463829E-01 0.1913903E+01 0.1072941E+00 0.3080008E-01 -0.3035168E-01 0.4484017E-03
88 1.636859 1.821330 -0.398109 0.3921264E-01 0.1483951E+00 0.5170970E-01 0.2101698E+01 0.1368318E+00 0.3772759E-01 -0.3835640E-01 -0.6288128E-03
89 1.710910 2.954592 0.722766 0.1750877E+00 0.7277206E+00 0.1770523E+01 0.5188889E+01 0.2625343E-01 0.2786227E+00 -0.3753152E+00 -0.9669251E-01
90 3.099983 -0.825668 1.851028 0.1161084E+00 0.4733128E+00 0.7315540E+00 0.4023192E+01 0.1005640E-01 0.1582283E+00 -0.1981284E+00 -0.3990011E-01
91 -2.887332 2.140638 0.805584 0.1841551E+00 0.7068353E+00 0.1835458E+01 0.5811228E+01 0.3603262E-01 0.2889551E+00 -0.4012013E+00 -0.1122463E+00
92 -3.019767 3.541190 0.204901 0.2471581E+00 0.8930424E+00 0.3260716E+01 0.7511025E+01 0.5743194E-02 0.4283264E+00 -0.6333922E+00 -0.2050658E+00
93 -1.083850 0.133125 -2.039989 0.6611754E-02 0.2675454E-01 0.1239213E-02 0.5998972E+00 0.2927424E+00 0.5127839E-02 -0.3567043E-02 0.1560796E-02
94 -1.622764 0.448973 1.633167 0.4676924E-01 0.1837661E+00 0.8829521E-01 0.2276573E+01 0.1382029E-01 0.4805923E-01 -0.5017693E-01 -0.2117698E-02
95 -0.426609 -0.309526 -0.279205 0.2337372E+00 0.1101048E+01 0.3881859E+01 0.5550771E+01 0.8592323E-02 0.4381608E+00 -0.6010596E+00 -0.1628988E+00
96 -0.305471 0.403749 0.465658 0.1835692E+00 0.5533322E+00 0.1589108E+01 0.7384033E+01 0.1077255E-01 0.2624647E+00 -0.3865963E+00 -0.1241316E+00
97 0.222970 -3.063534 3.491935 0.2481389E+00 0.9051989E+00 0.3313152E+01 0.7459228E+01 0.6408647E-02 0.4322034E+00 -0.6381070E+00 -0.2059036E+00
98 1.016099 -3.688966 -1.445734 0.3343287E+00 -0.1726563E+01 0.6236492E+01 -0.6427671E+01 0.1944240E-02 0.1746469E+00 -0.7809344E+00 -0.6062875E+00
100 0.913380 -2.916289 2.147296 0.1713062E+00 0.6640992E+00 0.1583930E+01 0.5482795E+01 0.5362174E-01 0.2623965E+00 -0.3587682E+00 -0.9637172E-01
102 2.223676 -0.743288 3.032662 0.8411617E-01 0.3625596E+00 0.3823053E+00 0.3069254E+01 0.4125794E-01 0.1067928E+00 -0.1229456E+00 -0.1615285E-01
103 2.900645 -2.005319 0.737004 0.1583332E+00 0.6374094E+00 0.1373230E+01 0.5009736E+01 0.4394593E-01 0.2392871E+00 -0.3192219E+00 -0.7993476E-01
104 -4.080702 -1.603592 1.301110 0.3372736E+00 -0.1737955E+01 0.6367806E+01 -0.6479558E+01 0.2254430E-02 0.1795566E+00 -0.7936019E+00 -0.6140453E+00
105 -3.175467 -0.113164 2.989919 0.2349589E+00 0.8586802E+00 0.2974223E+01 0.7179621E+01 0.1077867E-01 0.3999883E+00 -0.5853065E+00 -0.1853182E+00
106 -2.191500 -0.968240 0.259945 0.7019821E-02 0.2815215E-01 0.1324084E-02 0.6299581E+00 0.5268575E+00 0.5430970E-02 -0.3823902E-02 0.1607068E-02
107 -1.815745 -0.788465 2.497900 0.1079968E+00 0.4765561E+00 0.6854768E+00 0.3541473E+01 0.4780854E-01 0.1497473E+00 -0.1803556E+00 -0.3060826E-01
109 0.814242 1.637260 -2.967068 0.9491354E-01 0.3942402E+00 0.4828949E+00 0.3451960E+01 0.2385359E-01 0.1224109E+00 -0.1462618E+00 -0.2385088E-01
110 0.715270 1.765553 3.004393 0.1754797E+00 0.7229717E+00 0.1766359E+01 0.5242481E+01 0.1638972E-01 0.2784188E+00 -0.3760947E+00 -0.9767591E-01
111 2.761271 2.016146 0.581995 0.1379413E+00 0.5646981E+00 0.1041388E+01 0.4493871E+01 0.3452273E-01 0.1998530E+00 -0.2585315E+00 -0.5867850E-01
112 2.994911 2.223826 -0.736883 0.8536688E-01 0.3427107E+00 0.3527972E+00 0.3327882E+01 0.2391980E-01 0.1046393E+00 -0.1236009E+00 -0.1896164E-01
113 0.445014 1.529804 -1.656686 0.4691965E-01 0.1878779E+00 0.9170930E-01 0.2238698E+01 0.1789693E-01 0.4883805E-01 -0.5070664E-01 -0.1868586E-02
114 -1.522147 1.062544 -4.024668 0.3371323E+00 -0.1728513E+01 0.6336324E+01 -0.6510403E+01 0.2724178E-02 0.1808027E+00 -0.7937336E+00 -0.6129309E+00
115 0.676519 -1.622681 1.861018 0.3832155E-01 0.1448638E+00 0.4891545E-01 0.2072009E+01 0.6032976E-01 0.3665060E-01 -0.3708525E-01 -0.4346475E-03
116 1.850320 3.060076 -0.789586 0.1791184E+00 0.6820705E+00 0.1711025E+01 0.5750216E+01 0.3789628E-01 0.2770973E+00 -0.3836769E+00 -0.1065797E+00
117 0.586785 2.775681 2.035412 0.1120260E+00 0.4683102E+00 0.6759027E+00 0.3830698E+01 0.2844982E-01 0.1527998E+00 -0.1885221E+00 -0.3572226E-01
118 2.030857 0.648623 2.822858 0.1104646E+00 0.4810944E+00 0.7058787E+00 0.3642683E+01 0.4201711E-01 0.1532022E+00 -0.1861307E+00 -0.3292856E-01
119 2.184868 0.775902 -2.882674 0.1876006E+00 0.7158400E+00 0.1901796E+01 0.5918169E+01 0.3840322E-01 0.2958259E+00 -0.4126919E+00 -0.1168659E+00
120 2.955385 0.726852 1.720973 0.1442954E+00 0.6235012E+00 0.1234364E+01 0.4387294E+01 0.1725045E-01 0.2178953E+00 -0.2799153E+00 -0.6202003E-01
121 -0.740977 3.006481 2.239610 0.9177549E-01 0.3672306E+00 0.4144176E+00 0.3503904E+01 0.2164364E-01 0.1148193E+00 -0.1378309E+00 -0.2301165E-01
122 0.098373 3.048149 3.499427 0.2454025E+00 0.9048450E+00 0.3260981E+01 0.7325501E+01 0.6655196E-02 0.4269926E+00 -0.6277740E+00 -0.2007814E+00
123 0.723034 2.787495 -1.986574 0.8922442E-01 0.3701857E+00 0.4170676E+00 0.3316396E+01 0.6183626E-02 0.1128510E+00 -0.1331557E+00 -0.2030463E-01
124 1.121916 -1.869717 3.250211 0.2028390E+00 0.7553991E+00 0.2217656E+01 0.6387865E+01 0.3700340E-01 0.3269576E+00 -0.4650655E+00 -0.1381079E+00
125 2.962055 -3.224009 -0.155143 0.2537389E+00 0.9508295E+00 0.3574131E+01 0.7370365E+01 0.6259446E-02 0.4504699E+00 -0.6632324E+00 -0.2127625E+00
126 -0.422137 -1.888348 2.774185 0.1747867E+00 0.7269345E+00 0.1753779E+01 0.5179626E+01 0.1592730E-01 0.2780411E+00 -0.3743486E+00 -0.9630750E-01
127 2.991502 3.487792 0.127572 0.2466911E+00 0.8927049E+00 0.3253306E+01 0.7490219E+01 0.8457294E-02 0.4273906E+00 -0.6316050E+00 -0.2042144E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.038435 1.179609 1.182403 0.2486886E-01 0.9468421E-01 0.1350033E-01 0.1542039E+01 -0.1486107E+02 0.2186431E-01 -0.2005758E-01 0.1806737E-02
49 -1.092273 2.249056 1.375961 0.2183578E-01 0.7993766E-01 0.8321883E-02 0.1470538E+01 -0.3221875E+01 0.1822092E-01 -0.1645742E-01 0.1763497E-02
52 -0.601132 1.547611 -0.507606 0.9486875E-02 0.3921259E-01 0.1290760E-02 0.7471243E+00 -0.1493744E+01 0.7756127E-02 -0.5709106E-02 0.2047021E-02
53 0.615334 1.771308 0.596664 0.8361633E-02 0.3480431E-01 0.8868860E-03 0.6820224E+00 -0.1357566E+01 0.6789773E-02 -0.4878469E-02 0.1911304E-02
57 2.228255 1.404086 -1.027987 0.1986326E-01 0.7017239E-01 0.5859389E-02 0.1430642E+01 -0.2423558E+01 0.1587838E-01 -0.1421367E-01 0.1664716E-02
59 -1.412691 0.889542 2.198647 0.2739803E-01 0.1038464E+00 0.1151040E-01 0.1652293E+01 -0.1908299E+01 0.2445710E-01 -0.2295260E-01 0.1504504E-02
60 -0.536559 -0.593591 1.593866 0.1022741E-01 0.4307804E-01 0.1501841E-02 0.7708442E+00 -0.1449654E+01 0.8563276E-02 -0.6357041E-02 0.2206234E-02
62 0.366967 -1.723910 -0.526455 0.7215905E-02 0.3224318E-01 0.9646081E-03 0.5758729E+00 -0.1664582E+01 0.6147529E-02 -0.4234263E-02 0.1913266E-02
63 -1.986902 -0.670913 0.605142 0.6505912E-02 0.2292193E-01 0.5387705E-03 0.6816199E+00 -0.1936309E+01 0.4471324E-02 -0.3212165E-02 0.1259159E-02
67 0.710904 0.512367 1.826892 0.7702766E-02 0.3105684E-01 0.7146362E-03 0.6666026E+00 -0.1369045E+01 0.6038747E-02 -0.4313284E-02 0.1725463E-02
72 2.828192 -0.041813 0.009968 0.3907335E-02 0.1550821E-01 0.2078150E-03 0.4307110E+00 -0.1418212E+01 0.2863016E-02 -0.1848980E-02 0.1014036E-02
73 2.181918 -0.891903 1.408376 0.2584929E-01 0.9880693E-01 0.1072803E-01 0.1576063E+01 -0.2018083E+01 0.2295640E-01 -0.2121107E-01 0.1745331E-02
74 1.837838 1.846591 1.852207 0.1130338E-01 0.5327836E-01 0.1908622E-02 0.7363364E+00 -0.1258550E+01 0.1051434E-01 -0.7709096E-02 0.2805247E-02
75 1.773751 0.542374 0.600379 0.8097917E-02 0.3260009E-01 0.7961797E-03 0.6902662E+00 -0.1379931E+01 0.6370963E-02 -0.4591903E-02 0.1779060E-02
84 -0.708064 0.529886 -1.835324 0.5773269E-02 0.2205769E-01 0.4363859E-03 0.5804385E+00 -0.1593091E+01 0.4209745E-02 -0.2905068E-02 0.1304677E-02
85 1.641363 -0.542824 -0.534799 0.9249984E-02 0.3976557E-01 0.1222687E-02 0.7063298E+00 -0.1410424E+01 0.7797912E-02 -0.5654432E-02 0.2143481E-02
86 0.917465 2.079023 -1.387017 0.2741286E-01 0.1043284E+00 0.1320398E-01 0.1646143E+01 -0.2422787E+01 0.2454389E-01 -0.2300566E-01 0.1538221E-02
99 1.522299 -0.969851 2.216928 0.1969978E-01 0.6752546E-01 0.5101411E-02 0.1466384E+01 -0.2094321E+01 0.1538000E-01 -0.1387864E-01 0.1501360E-02
101 1.106806 -2.094962 1.331975 0.2755903E-01 0.1099226E+00 0.1708549E-01 0.1576277E+01 -0.5889845E+01 0.2553996E-01 -0.2359926E-01 0.1940699E-02
108 1.095524 1.162752 -2.088576 0.2523719E-01 0.9636262E-01 0.1267776E-01 0.1552767E+01 -0.3918300E+01 0.2229497E-01 -0.2049928E-01 0.1795690E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
76 1.186072 1.133195 1.206173 0.4518974E-02 0.1796625E-01 0.1173995E-03 0.4737569E+00 -0.1998151E+00 0.3349026E-02 -0.2206490E-02 0.1142536E-02
78 2.584272 -0.023676 0.019625 0.3869977E-02 0.1554380E-01 0.1465390E-03 0.4228989E+00 -0.5597936E+00 0.2864528E-02 -0.1843105E-02 0.1021423E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 115 1 13 2.494869 2.495918 29
2 126 1 24 1.851226 1.851337 22
3 124 1 33 1.805739 1.805959 24
4 100 1 39 1.870138 1.870636 24
5 97 1 41 1.730771 1.730775 20
6 125 2 5 1.721885 1.721892 21
7 113 3 15 2.403216 2.405328 27
8 54 3 23 1.951947 1.952973 24
9 56 3 25 2.031676 2.031786 24
10 61 3 26 1.755936 1.755964 22
11 109 3 34 2.092873 2.093501 27
12 123 3 40 2.126170 2.126673 25
13 55 4 16 2.364520 2.365899 27
14 122 4 21 1.735340 1.735351 22
15 110 4 22 1.851776 1.852080 22
16 117 4 27 2.027413 2.027674 25
17 51 4 35 1.833500 1.833951 24
18 121 4 38 2.113548 2.114401 25
19 70 5 13 2.344681 2.346092 27
20 71 5 18 1.962905 1.963146 24
21 69 5 28 1.938720 1.939413 24
22 103 5 29 1.903167 1.903836 25
23 68 5 39 2.019769 2.020511 24
24 127 6 8 1.733639 1.733647 21
25 88 6 15 2.483269 2.484172 29
26 111 6 20 1.949333 1.949588 23
27 89 6 27 1.850948 1.851372 22
28 112 6 31 2.141123 2.142079 26
29 116 6 40 1.857278 1.857800 22
30 92 7 9 1.732424 1.732428 21
31 48 7 16 2.593708 2.594697 29
32 47 7 25 1.846496 1.846576 22
33 91 7 32 1.841767 1.842032 24
34 50 7 38 1.815869 1.816237 25
35 94 10 16 2.407770 2.409793 27
36 83 10 17 1.945595 1.946597 25
37 107 10 24 2.029269 2.029421 27
38 45 10 32 2.073781 2.074409 25
39 58 10 35 2.196973 2.197593 25
40 105 10 37 1.753536 1.753572 21
41 81 11 13 2.536284 2.537500 29
42 79 11 19 1.761901 1.761906 21
43 120 11 20 1.921389 1.921752 24
44 118 11 22 2.025246 2.025418 25
45 90 11 29 2.019710 2.020011 25
46 102 11 33 2.136913 2.137706 25
47 87 12 15 2.552357 2.553518 29
48 77 12 18 1.879850 1.880014 23
49 80 12 30 1.730125 1.730133 22
50 82 12 31 1.803901 1.804215 25
51 119 12 34 1.835571 1.835852 22
52 65 13 36 1.602610 1.602631 24
53 106 14 17 3.063475 3.077909 33
54 93 14 23 3.087430 3.094340 33
55 64 14 28 2.985348 2.992088 33
56 95 14 36 1.489947 1.489960 21
57 66 15 36 1.593802 1.593908 22
58 96 16 36 1.600795 1.600940 21
59 104 17 43 0.976507 0.976650 18
60 114 23 42 0.976412 0.976553 20
61 98 28 44 0.979424 0.979658 19

Timing

Factor
Cpu 34670.59
System 443.95
Elapsed 35811.99


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