GENERAL INFO

Title: /AsTaW As01Ta07W02O31-0H-iso-92408
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114783
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO31Ta7W2
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: -10
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 1.02
System 0.03
Elapsed 2.19

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.97

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.21

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.03

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -271.7511 eV
Kinetic Energy 332.6781 eV
Coulomb (Steric+OrbInt) Energy 37.6084 eV
XC Energy -355.3990 eV
Solvation -123.4391 eV
Total Bonding Energy -380.3026 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000046949
Orthogonalized Fragments: 0.00039782206484
SCF: 0.00028053825226

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
4.95845295 0.77009841 -32.27557978 32.66331822

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.50730145 -1.63778880 14.92320564 -54.66166515 1.98682655 123.16896660

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.635924 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.939 40.937 207.064 296.940
Internal Energy (kcal.mol-1): 0.889 0.889 92.237 94.015
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 175.242 181.204
G (kJ.mol-1 // kcal.mol-1) -36668.2 // -8763.9

QTAIM

Geometry in the CP search

Atom x y z
Ta -0.872355 -3.638154 0.540363
Ta 1.026795 3.330336 -0.462627
Ta -2.212675 0.287506 2.960644
Ta 2.340488 -2.563275 -0.389672
Ta -2.696419 2.530601 0.477828
Ta -3.453792 -0.808321 -0.301062
Ta 3.531386 1.063914 0.498789
O 3.766213 -3.681415 -0.176467
O 1.830093 2.220581 4.665766
O -3.658293 4.058178 0.273209
O 0.452338 -1.521874 0.575265
O 0.110488 0.134706 -1.723477
O 1.104784 1.216405 0.662682
O -1.559756 0.388092 0.587259
O -3.085613 -0.823914 -2.088509
O 3.161714 -0.735788 -0.031348
O 1.107670 -2.652535 4.630595
O 1.548542 -0.300820 3.167679
O -2.923460 0.346233 4.630532
O -0.955533 -1.197567 3.161006
O 0.890168 3.298723 -2.265816
O -2.284180 -2.447650 0.044234
O -0.939977 3.106505 -0.089438
O 1.295004 5.102257 -0.153772
O -0.441795 1.449006 3.223362
O 2.308456 -2.349887 -2.191403
O 2.169385 -2.749099 2.007227
O 5.334764 1.154911 0.324059
O 3.282941 1.436975 2.344305
O -3.838062 1.245191 -0.366458
O -0.377161 -3.581780 2.366620
O 2.968977 2.623367 -0.469876
O -3.544996 -0.575220 1.944570
O -5.146610 -1.496853 -0.266347
O -2.844249 2.177141 2.327621
O 0.765646 -3.906400 -0.426055
O 1.304710 3.331204 2.135578
O -1.664185 -5.262786 0.389417
W 1.359866 1.758784 3.019859
W 0.823381 -2.009066 3.005224
As 0.015500 0.041889 -0.073967

Total CPs

Type CP Number
3,-3 41
3,-1 58
3,+1 20
3,+3 2

CP type: (3,-3) Atom

CP # x y z rho
1 -0.872355 -3.638154 0.540363 0.3882648E+07
2 1.026795 3.330336 -0.462627 0.3882648E+07
3 -2.212675 0.287506 2.960644 0.3882647E+07
4 2.340488 -2.563275 -0.389672 0.3882647E+07
5 -2.696419 2.530601 0.477828 0.3882648E+07
6 -3.453792 -0.808321 -0.301062 0.3882647E+07
7 3.531386 1.063914 0.498789 0.3882648E+07
8 3.766213 -3.681415 -0.176467 0.3190214E+03
9 1.830093 2.220581 4.665766 0.3191594E+03
10 -3.658293 4.058178 0.273209 0.3190490E+03
11 0.452338 -1.521874 0.575265 0.3190184E+03
12 0.110488 0.134706 -1.723477 0.3192280E+03
13 1.104784 1.216405 0.662682 0.3189986E+03
14 -1.559756 0.388092 0.587259 0.3189855E+03
15 -3.085613 -0.823914 -2.088509 0.3190342E+03
16 3.161714 -0.735788 -0.031348 0.3187614E+03
17 1.107670 -2.652535 4.630595 0.3191615E+03
18 1.548542 -0.300820 3.167679 0.3188912E+03
19 -2.923460 0.346233 4.630532 0.3190445E+03
20 -0.955533 -1.197567 3.161006 0.3188225E+03
21 0.890168 3.298723 -2.265816 0.3190514E+03
22 -2.284180 -2.447650 0.044234 0.3187668E+03
23 -0.939977 3.106505 -0.089438 0.3187495E+03
24 1.295004 5.102257 -0.153772 0.3190320E+03
25 -0.441795 1.449006 3.223362 0.3189138E+03
26 2.308456 -2.349887 -2.191403 0.3190442E+03
27 2.169385 -2.749099 2.007227 0.3190610E+03
28 5.334764 1.154911 0.324059 0.3190576E+03
29 3.282941 1.436975 2.344305 0.3188981E+03
30 -3.838062 1.245191 -0.366458 0.3188473E+03
31 -0.377161 -3.581780 2.366620 0.3189037E+03
32 2.968977 2.623367 -0.469876 0.3188395E+03
33 -3.544996 -0.575220 1.944570 0.3189232E+03
34 -5.146610 -1.496853 -0.266347 0.3190129E+03
35 -2.844249 2.177141 2.327621 0.3188833E+03
36 0.765646 -3.906400 -0.426055 0.3188388E+03
37 1.304710 3.331204 2.135578 0.3191320E+03
38 -1.664185 -5.262786 0.389417 0.3190551E+03
39 1.359866 1.758784 3.019859 0.4361415E+07
40 0.823381 -2.009066 3.005224 0.4361415E+07
41 0.015500 0.041889 -0.073967 0.4276099E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -1.515202 -0.349155 -1.657925 0.5635639E-02 0.1777022E-01 0.5133746E-03 0.6920843E+00 0.1454843E+01 0.3474140E-02 -0.2505726E-02 0.9684145E-03
43 -1.847461 0.335352 1.739403 0.3927143E-01 0.1627504E+00 0.6272091E-01 0.1921110E+01 0.5981265E-01 0.4015263E-01 -0.3961766E-01 0.5349745E-03
45 -3.642847 0.272644 -0.324983 0.9715230E-01 0.3930603E+00 0.4888600E+00 0.3599502E+01 0.8136511E-02 0.1244609E+00 -0.1506568E+00 -0.2619587E-01
47 -3.297178 1.838095 0.030627 0.1527210E+00 0.5980657E+00 0.1250756E+01 0.5027619E+01 0.5600533E-01 0.2249629E+00 -0.3004094E+00 -0.7544647E-01
48 -2.084628 1.431459 0.522285 0.4304072E-01 0.1793874E+00 0.7810067E-01 0.2030582E+01 0.3574054E-01 0.4507543E-01 -0.4530401E-01 -0.2285835E-03
50 -3.212810 3.349465 0.368101 0.1978761E+00 0.7580750E+00 0.2122494E+01 0.6107874E+01 0.4388110E-02 0.3192719E+00 -0.4490251E+00 -0.1297532E+00
51 -2.771406 2.334578 1.463771 0.1632465E+00 0.6302667E+00 0.1435256E+01 0.5331243E+01 0.4191938E-01 0.2450488E+00 -0.3325309E+00 -0.8748213E-01
53 -2.453884 -0.207244 0.133165 0.4463570E-01 0.1843818E+00 0.8569371E-01 0.2099096E+01 0.1488076E-01 0.4685677E-01 -0.4761809E-01 -0.7613138E-03
54 -2.917864 -0.170353 2.408760 0.1669273E+00 0.6433509E+00 0.1496843E+01 0.5420562E+01 0.3759713E-01 0.2525303E+00 -0.3442229E+00 -0.9169257E-01
55 -2.594930 0.318900 3.855872 0.1986355E+00 0.7513628E+00 0.2123874E+01 0.6201901E+01 0.4984820E-02 0.3193887E+00 -0.4509367E+00 -0.1315480E+00
58 -1.620779 -2.997837 0.278312 0.1487633E+00 0.6333400E+00 0.1265491E+01 0.4544322E+01 0.3960650E-01 0.2254775E+00 -0.2926201E+00 -0.6714253E-01
59 -2.537561 1.277978 2.612438 0.9686037E-01 0.3989888E+00 0.4910254E+00 0.3528277E+01 0.1886534E-01 0.1251541E+00 -0.1505610E+00 -0.2540689E-01
61 -0.207884 -2.531034 0.544762 0.3643004E-01 0.1496695E+00 0.5177507E-01 0.1843229E+01 0.6398296E-01 0.3643972E-01 -0.3546206E-01 0.9776605E-03
62 -1.759149 2.830993 0.178431 0.1407357E+00 0.6017718E+00 0.1131618E+01 0.4360355E+01 0.3607923E-01 0.2096261E+00 -0.2688092E+00 -0.5918313E-01
66 -1.534498 -0.494655 3.059887 0.1326404E+00 0.5674998E+00 0.1019333E+01 0.4188968E+01 0.1557144E-01 0.1936349E+00 -0.2453949E+00 -0.5175995E-01
68 -1.296655 -4.509993 0.459393 0.1995450E+00 0.7579712E+00 0.2147018E+01 0.6194816E+01 0.6125986E-02 0.3219740E+00 -0.4544552E+00 -0.1324812E+00
69 -1.277590 0.893175 3.097440 0.8424899E-01 0.3703513E+00 0.3910102E+00 0.3012593E+01 0.3279139E-01 0.1082135E+00 -0.1238391E+00 -0.1562563E-01
73 -0.603297 -3.599064 1.512876 0.1610419E+00 0.6290476E+00 0.1409763E+01 0.5221889E+01 0.5630998E-01 0.2417086E+00 -0.3261553E+00 -0.8444673E-01
74 1.169721 3.317292 0.877174 0.2818167E-01 0.1068351E+00 0.2675774E-01 0.1683360E+01 0.1144014E+00 0.2529927E-01 -0.2388976E-01 0.1409511E-02
75 -0.011969 3.205155 -0.262163 0.1139977E+00 0.4917196E+00 0.7416441E+00 0.3755971E+01 0.2562992E-01 0.1589068E+00 -0.1948837E+00 -0.3597689E-01
77 1.045281 2.230526 0.094810 0.4705118E-01 0.1879794E+00 0.9141408E-01 0.2247952E+01 0.1244550E-01 0.4893694E-01 -0.5087902E-01 -0.1942077E-02
79 0.223901 -0.709978 0.239809 0.1661756E+00 0.4058129E+00 0.9476676E+00 0.8529027E+01 0.1427938E-01 0.2118517E+00 -0.3222502E+00 -0.1103985E+00
80 0.515454 1.736255 -1.599571 0.6597771E-02 0.1975177E-01 0.5935144E-03 0.8097220E+00 0.4215597E+01 0.3958355E-02 -0.2978767E-02 0.9795872E-03
81 0.061158 0.086540 -0.876447 0.2043061E+00 0.5819314E+00 0.1653416E+01 0.8392221E+01 0.2132236E-02 0.3004759E+00 -0.4554690E+00 -0.1549931E+00
82 0.539535 0.602714 0.283684 0.1608985E+00 0.3860414E+00 0.8677984E+00 0.8496353E+01 0.8336043E-02 0.2010046E+00 -0.3054988E+00 -0.1044942E+00
83 0.630616 -1.743047 1.756006 0.3688975E-01 0.1388184E+00 0.4412112E-01 0.2029282E+01 0.1546400E+00 0.3487397E-01 -0.3504334E-01 -0.1693681E-03
84 -0.119961 -1.572945 3.077691 0.1343723E+00 0.5505922E+00 0.9761012E+00 0.4411971E+01 0.2946106E-01 0.1929819E+00 -0.2483157E+00 -0.5533384E-01
86 1.208805 -1.139120 -1.650389 0.5826396E-02 0.1811124E-01 0.5166688E-03 0.7177915E+00 0.1995289E+01 0.3560210E-02 -0.2592611E-02 0.9675993E-03
87 0.002736 -3.770927 0.028795 0.1503513E+00 0.5932009E+00 0.1218582E+01 0.4938442E+01 0.5045222E-01 0.2209288E+00 -0.2935574E+00 -0.7262860E-01
88 0.395516 1.579348 3.121385 0.1825603E+00 0.7416450E+00 0.1889447E+01 0.5458765E+01 0.2052363E-01 0.2922936E+00 -0.3991759E+00 -0.1068823E+00
89 0.976835 -2.356908 3.881240 0.2233216E+00 0.8152049E+00 0.2651616E+01 0.6948606E+01 0.7074548E-02 0.3718899E+00 -0.5399785E+00 -0.1680887E+00
91 1.171633 4.281959 -0.295098 0.1980225E+00 0.7295110E+00 0.2072432E+01 0.6354854E+01 0.2148092E-01 0.3147492E+00 -0.4471206E+00 -0.1323714E+00
92 2.364075 1.578614 2.647019 0.1061323E+00 0.4120414E+00 0.5494714E+00 0.3978797E+01 0.1671689E-01 0.1369831E+00 -0.1709559E+00 -0.3397277E-01
93 0.953786 3.314082 -1.431914 0.2027397E+00 0.7528101E+00 0.2201661E+01 0.6404606E+01 0.8990498E-02 0.3263622E+00 -0.4645219E+00 -0.1381597E+00
94 1.451519 0.671614 3.090451 0.1007072E+00 0.4169635E+00 0.5253963E+00 0.3602601E+01 0.2110455E-01 0.1320836E+00 -0.1599264E+00 -0.2784275E-01
95 1.367953 -1.998173 0.084803 0.5051417E-01 0.2059537E+00 0.1115781E+00 0.2309576E+01 0.1963440E-01 0.5414502E-01 -0.5680162E-01 -0.2656596E-02
96 1.537522 -2.403283 2.456780 0.1924128E+00 0.7242898E+00 0.1969746E+01 0.6101325E+01 0.4224652E-01 0.3048453E+00 -0.4286181E+00 -0.1237728E+00
98 2.240216 -2.653234 0.855163 0.4518286E-01 0.1815343E+00 0.8623670E-01 0.2175758E+01 0.2747014E-01 0.4671300E-01 -0.4804242E-01 -0.1329418E-02
99 1.196183 -1.088183 3.084995 0.1708886E+00 0.7039125E+00 0.1661117E+01 0.5151689E+01 0.2390741E-01 0.2684161E+00 -0.3608542E+00 -0.9243803E-01
100 2.272882 1.117365 0.568829 0.4250485E-01 0.1758429E+00 0.7506457E-01 0.2028706E+01 0.4368072E-01 0.4417104E-01 -0.4438137E-01 -0.2103257E-03
101 3.104870 -3.164067 -0.273030 0.1948649E+00 0.7278268E+00 0.2023685E+01 0.6201184E+01 0.2373779E-01 0.3093623E+00 -0.4367679E+00 -0.1274056E+00
102 3.327708 0.105384 0.218999 0.1486836E+00 0.6325765E+00 0.1266369E+01 0.4545749E+01 0.3503099E-01 0.2252433E+00 -0.2923425E+00 -0.6709921E-01
103 2.768483 -1.596470 -0.197199 0.1078409E+00 0.4659955E+00 0.6623348E+00 0.3613020E+01 0.2716649E-01 0.1478180E+00 -0.1791372E+00 -0.3131916E-01
104 3.388271 1.262871 1.481077 0.1587116E+00 0.6184928E+00 0.1365414E+01 0.5183538E+01 0.5663629E-01 0.2366647E+00 -0.3187062E+00 -0.8204147E-01
105 3.221838 1.891919 -0.013886 0.1507136E+00 0.5917531E+00 0.1221462E+01 0.4970424E+01 0.5356122E-01 0.2211782E+00 -0.2944181E+00 -0.7323991E-01
106 4.498640 1.113441 0.405094 0.1992358E+00 0.7633030E+00 0.2153005E+01 0.6135666E+01 0.5690082E-02 0.3223577E+00 -0.4538896E+00 -0.1315319E+00
107 -4.362014 -1.176659 -0.281020 0.1928960E+00 0.7254721E+00 0.1991902E+01 0.6116899E+01 0.2303223E-01 0.3058137E+00 -0.4302593E+00 -0.1244457E+00
108 -3.255898 -0.815852 -1.259707 0.1937266E+00 0.7569018E+00 0.2072684E+01 0.5905033E+01 0.3615111E-02 0.3123807E+00 -0.4355359E+00 -0.1231553E+00
109 -3.490274 -0.681661 0.873538 0.6543115E-01 0.2671029E+00 0.2012407E+00 0.2740998E+01 0.8055746E-02 0.7502251E-01 -0.8326929E-01 -0.8246784E-02
110 -0.740844 0.211050 0.245588 0.1679922E+00 0.4173094E+00 0.9880785E+00 0.8445728E+01 0.3701565E-02 0.2164050E+00 -0.3284826E+00 -0.1120776E+00
113 0.188235 -2.824762 2.651408 0.1020107E+00 0.3948191E+00 0.5003749E+00 0.3887090E+01 0.2037094E-01 0.1297489E+00 -0.1607930E+00 -0.3104413E-01
114 1.503255 -3.259706 -0.398365 0.1020064E+00 0.4149022E+00 0.5468838E+00 0.3698680E+01 0.1101203E-01 0.1330916E+00 -0.1624577E+00 -0.2936608E-01
115 1.215862 1.459024 1.807235 0.4342022E-01 0.1669317E+00 0.6839085E-01 0.2214255E+01 0.5073147E-01 0.4322317E-01 -0.4471342E-01 -0.1490249E-02
116 1.331172 2.599253 2.535286 0.2062300E+00 0.7662534E+00 0.2270514E+01 0.6473821E+01 0.3714807E-01 0.3344000E+00 -0.4772367E+00 -0.1428367E+00
117 1.614108 2.008216 3.906634 0.2221220E+00 0.8200885E+00 0.2644496E+01 0.6845497E+01 0.6311563E-02 0.3705945E+00 -0.5361668E+00 -0.1655723E+00
118 2.044115 2.945165 -0.455967 0.1028531E+00 0.4200236E+00 0.5582756E+00 0.3704264E+01 0.1428624E-01 0.1348322E+00 -0.1646585E+00 -0.2982628E-01
119 2.323439 -2.449360 -1.357107 0.1992824E+00 0.7589533E+00 0.2161060E+01 0.6173240E+01 0.6424774E-02 0.3217089E+00 -0.4536795E+00 -0.1319706E+00
120 -2.832325 -1.669323 -0.115412 0.1058694E+00 0.4546468E+00 0.6327948E+00 0.3591064E+01 0.3447980E-01 0.1438022E+00 -0.1739427E+00 -0.3014050E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -2.689803 -0.237702 0.901218 0.2413383E-01 0.8715312E-01 0.8340605E-02 0.1593580E+01 -0.1998700E+01 0.2031242E-01 -0.1883655E-01 0.1475865E-02
46 -1.739348 -1.642750 1.588940 0.3805272E-02 0.1402581E-01 0.1729645E-03 0.4556816E+00 -0.1487051E+01 0.2603939E-02 -0.1701426E-02 0.9025131E-03
49 -1.558445 -0.335282 -1.370860 0.5560784E-02 0.1741534E-01 0.3597063E-03 0.6906235E+00 -0.2766919E+01 0.3403699E-02 -0.2453565E-02 0.9501347E-03
52 -2.167922 1.137729 1.558332 0.2132279E-01 0.7042221E-01 0.6206593E-02 0.1604391E+01 -0.2652297E+01 0.1644473E-01 -0.1528391E-01 0.1160821E-02
56 1.665879 -0.343060 0.122778 0.1033590E-01 0.3804477E-01 0.1314010E-02 0.8883117E+00 -0.1621495E+01 0.7748945E-02 -0.5986698E-02 0.1762247E-02
57 0.961243 -0.210927 1.622298 0.7223497E-02 0.2825199E-01 0.5989172E-03 0.6583800E+00 -0.1381234E+01 0.5483687E-02 -0.3904378E-02 0.1579310E-02
60 0.360094 -2.745523 0.175761 0.2648461E-01 0.9830254E-01 0.1311644E-01 0.1649571E+01 -0.3782670E+01 0.2314030E-01 -0.2170497E-01 0.1435335E-02
63 -1.219913 -1.262092 0.194960 0.8787368E-02 0.3331258E-01 0.9087827E-03 0.7740512E+00 -0.1471725E+01 0.6626498E-02 -0.4924851E-02 0.1701646E-02
67 -0.659797 -0.694010 1.606891 0.7375951E-02 0.2841976E-01 0.6063018E-03 0.6776770E+00 -0.1381455E+01 0.5539103E-02 -0.3973265E-02 0.1565838E-02
70 -0.317512 0.935070 1.652406 0.7161820E-02 0.2788066E-01 0.5869017E-03 0.6576817E+00 -0.1387414E+01 0.5410801E-02 -0.3851438E-02 0.1559363E-02
71 -0.480608 1.645841 0.081095 0.1086837E-01 0.4001565E-01 0.1462813E-02 0.9183132E+00 -0.1631610E+01 0.8200395E-02 -0.6396879E-02 0.1803517E-02
72 2.143512 1.319486 1.505078 0.2290834E-01 0.7931362E-01 0.8435972E-02 0.1605418E+01 -0.3372281E+01 0.1852442E-01 -0.1722043E-01 0.1303988E-02
76 0.030529 -0.004132 3.163506 0.1141233E-01 0.5430715E-01 0.1981508E-02 0.7340292E+00 -0.1264385E+01 0.1071215E-01 -0.7847515E-02 0.2864636E-02
78 0.519844 1.743949 -1.452148 0.6588475E-02 0.1933029E-01 0.4927942E-03 0.8254349E+00 -0.5557660E+01 0.3886545E-02 -0.2940516E-02 0.9460287E-03
85 1.209070 -1.169210 -1.414078 0.5786460E-02 0.1766297E-01 0.3790343E-03 0.7276197E+00 -0.3224714E+01 0.3479324E-02 -0.2542907E-02 0.9364171E-03
90 1.146339 2.626776 0.905742 0.1889809E-01 0.6672076E-01 0.3917817E-02 0.1384784E+01 -0.1553814E+01 0.1496987E-01 -0.1325955E-01 0.1710320E-02
97 1.568144 -2.224043 0.881362 0.2306428E-01 0.8444177E-01 0.7104347E-02 0.1525068E+01 -0.1754589E+01 0.1943944E-01 -0.1776843E-01 0.1671005E-02
111 0.058904 -2.492942 1.472796 0.1987438E-01 0.6631674E-01 0.5553031E-02 0.1515233E+01 -0.2763562E+01 0.1523968E-01 -0.1390017E-01 0.1339508E-02
112 1.833426 2.086596 0.030471 0.2737994E-01 0.9969451E-01 0.1350462E-01 0.1719212E+01 -0.3427708E+01 0.2375725E-01 -0.2259088E-01 0.1166374E-02
121 -2.749465 0.524956 0.061280 0.2583654E-01 0.9503122E-01 0.1137023E-01 0.1637334E+01 -0.2686513E+01 0.2232178E-01 -0.2088576E-01 0.1436023E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 -1.479157 -1.453016 1.404233 0.3709123E-02 0.1422326E-01 0.1138329E-03 0.4305921E+00 -0.5542163E+00 0.2625728E-02 -0.1695640E-02 0.9300874E-03
65 0.014718 0.022857 1.958896 0.4146118E-02 0.1603643E-01 0.9309894E-04 0.4598061E+00 -0.1483461E+00 0.2979974E-02 -0.1950840E-02 0.1029134E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 61 1 13 2.496932 2.498802 30
2 58 1 24 1.912248 1.912375 26
3 73 1 33 1.893042 1.893232 27
4 87 1 39 1.920668 1.920919 27
5 68 1 41 1.813618 1.813627 24
6 101 2 5 1.824387 1.824406 25
7 77 3 15 2.396061 2.397686 32
8 93 3 23 1.808635 1.808660 25
9 75 3 25 2.014339 2.014467 26
10 91 3 26 1.818524 1.818547 25
11 118 3 34 2.066865 2.067285 26
12 74 3 40 2.613026 2.613337 32
13 43 4 16 2.463611 2.465359 32
14 55 4 21 1.815816 1.815841 27
15 66 4 22 1.956014 1.956363 27
16 69 4 27 2.134037 2.134302 28
17 54 4 35 1.884617 1.884813 26
18 59 4 38 2.090532 2.090952 28
19 95 5 13 2.362357 2.364290 27
20 103 5 18 2.035317 2.035402 26
21 119 5 28 1.814606 1.814619 23
22 98 5 29 2.410172 2.410435 27
23 114 5 39 2.070129 2.070532 25
24 117 6 8 1.772958 1.772972 24
25 115 6 15 2.432185 2.433599 27
26 94 6 20 2.073503 2.073746 26
27 88 6 27 1.839392 1.839701 24
28 92 6 31 2.063529 2.064135 30
29 116 6 40 1.804854 1.805010 23
30 50 7 9 1.816745 1.816750 23
31 48 7 16 2.427823 2.429556 30
32 62 7 25 1.933532 1.933661 27
33 47 7 32 1.915318 1.915575 29
34 51 7 38 1.889053 1.889170 29
35 53 10 16 2.409957 2.411968 31
36 108 10 17 1.825038 1.825060 25
37 120 10 24 2.043189 2.043270 24
38 45 10 32 2.090180 2.090564 28
39 109 10 35 2.259540 2.259778 26
40 107 10 37 1.827817 1.827826 24
41 83 11 13 2.505940 2.507092 32
42 89 11 19 1.771074 1.771084 28
43 99 11 20 1.862889 1.863339 24
44 84 11 22 1.961462 1.961751 29
45 96 11 29 1.831768 1.832094 23
46 113 11 33 2.079074 2.079660 26
47 100 12 15 2.436907 2.438614 27
48 102 12 18 1.912232 1.912349 25
49 106 12 30 1.814107 1.814113 24
50 104 12 31 1.899166 1.899359 26
51 105 12 34 1.920028 1.920265 26
52 79 13 36 1.748623 1.748657 25
53 42 14 17 3.356674 3.404541 37
54 80 14 23 3.303488 3.427051 37
55 86 14 28 3.350108 3.423031 37
56 81 14 36 1.654847 1.654858 25
57 82 15 36 1.763145 1.763193 27
58 110 16 36 1.743132 1.743171 23

Timing

Factor
Cpu 127116.44
System 308.48
Elapsed 128234.01


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