GENERAL INFO

Title: /AsTaW As01Ta01W08O34-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114744
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO34TaW8
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 0.05
Elapsed 2.21

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.06
Elapsed 2.46

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.12

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.59

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -304.0524 eV
Kinetic Energy 354.5906 eV
Coulomb (Steric+OrbInt) Energy 43.9408 eV
XC Energy -369.9112 eV
Solvation -124.3515 eV
Total Bonding Energy -399.7836 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000053986
Orthogonalized Fragments: 0.00041382202442
SCF: 0.00028971793696

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
-7.92703980 -4.34406688 -27.28408531 28.74248055

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.44456485 -18.92371029 7.29557595 -44.33798188 2.19557474 113.78254673

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.956537 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.027 41.039 209.211 299.276
Internal Energy (kcal.mol-1): 0.889 0.889 100.639 102.417
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 185.691 191.653
G (kJ.mol-1 // kcal.mol-1) -38515.6 // -9205.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.098700 -3.622164 -0.034026
W 0.116636 3.635960 -0.043055
W -2.196011 0.000848 2.937999
W 3.091141 -1.891041 -0.056413
W 1.104699 1.910659 2.924121
W -3.155762 1.725545 -0.039380
W -3.169152 -1.716660 -0.040135
W 1.089564 -1.897264 2.927754
O 4.724310 -2.578167 0.140769
O 1.407727 2.504411 4.569430
O -4.537278 2.836450 0.137273
O 0.805239 -1.389609 0.322701
O 0.014926 -0.000853 -2.062978
O 0.805597 1.400733 0.319246
O -1.604237 -0.002167 0.322128
O -2.905950 -1.729318 -1.793794
O 3.384596 -0.057867 0.283016
O -2.917014 1.716694 -1.795761
O 1.480233 -0.003647 3.126175
O 3.087127 1.756985 -1.920473
O -0.760893 -1.308880 3.142778
O -0.097226 3.415518 -1.789090
O -1.671532 -2.887606 0.351439
O -1.675420 2.875092 0.356232
O -0.060411 -3.408712 -1.786828
O -0.763479 1.278515 3.113824
O 2.953672 -1.764248 -1.819887
O 2.736715 -2.089276 2.055349
O 4.813715 2.572063 0.172922
O 2.748199 2.094733 2.113884
O -4.128798 -0.005622 -0.057452
O 0.402619 -3.419601 2.073254
O 2.027390 3.659520 -0.068777
O -3.172047 -1.348487 2.061868
O -4.542653 -2.836673 0.133663
O -3.192990 1.329083 2.065044
O 2.038001 -3.605314 -0.038498
O 0.391266 3.419119 2.075445
O -0.211580 -5.365076 0.155894
O 1.451309 -2.504225 4.553596
O -0.241496 5.369276 0.161257
O -2.903426 0.000125 4.564399
Ta 3.123955 1.920387 -0.111530
As 0.009518 0.010764 -0.414984

Total CPs

Type CP Number
3,-3 44
3,+1 22
3,-1 58
3,+3 7

CP type: (3,-3) Atom

CP # x y z rho
1 0.098700 -3.622164 -0.034026 0.4361415E+07
2 0.116636 3.635960 -0.043055 0.4361415E+07
3 -2.196011 0.000848 2.937999 0.4361415E+07
4 3.091141 -1.891041 -0.056413 0.4361415E+07
5 1.104699 1.910659 2.924121 0.4361416E+07
6 -3.155762 1.725545 -0.039380 0.4361415E+07
7 -3.169152 -1.716660 -0.040135 0.4361415E+07
8 1.089564 -1.897264 2.927754 0.4361415E+07
9 4.724310 -2.578167 0.140769 0.3191284E+03
10 1.407727 2.504411 4.569430 0.3191399E+03
11 -4.537278 2.836450 0.137273 0.3191356E+03
12 0.805239 -1.389609 0.322701 0.3190243E+03
13 0.014926 -0.000853 -2.062978 0.3192026E+03
14 0.805597 1.400733 0.319246 0.3190165E+03
15 -1.604237 -0.002167 0.322128 0.3190140E+03
16 -2.905950 -1.729318 -1.793794 0.3192014E+03
17 3.384596 -0.057867 0.283016 0.3188064E+03
18 -2.917014 1.716694 -1.795761 0.3192010E+03
19 1.480233 -0.003647 3.126175 0.3188476E+03
20 3.087127 1.756985 -1.920473 0.3190561E+03
21 -0.760893 -1.308880 3.142778 0.3188545E+03
22 -0.097226 3.415518 -1.789090 0.3191954E+03
23 -1.671532 -2.887606 0.351439 0.3188064E+03
24 -1.675420 2.875092 0.356232 0.3188137E+03
25 -0.060411 -3.408712 -1.786828 0.3191996E+03
26 -0.763479 1.278515 3.113824 0.3188590E+03
27 2.953672 -1.764248 -1.819887 0.3191903E+03
28 2.736715 -2.089276 2.055349 0.3189576E+03
29 4.813715 2.572063 0.172922 0.3190060E+03
30 2.748199 2.094733 2.113884 0.3190043E+03
31 -4.128798 -0.005622 -0.057452 0.3188814E+03
32 0.402619 -3.419601 2.073254 0.3189547E+03
33 2.027390 3.659520 -0.068777 0.3188628E+03
34 -3.172047 -1.348487 2.061868 0.3189510E+03
35 -4.542653 -2.836673 0.133663 0.3191389E+03
36 -3.192990 1.329083 2.065044 0.3189548E+03
37 2.038001 -3.605314 -0.038498 0.3188834E+03
38 0.391266 3.419119 2.075445 0.3189530E+03
39 -0.211580 -5.365076 0.155894 0.3191381E+03
40 1.451309 -2.504225 4.553596 0.3191487E+03
41 -0.241496 5.369276 0.161257 0.3191318E+03
42 -2.903426 0.000125 4.564399 0.3191454E+03
43 3.123955 1.920387 -0.111530 0.3882647E+07
44 0.009518 0.010764 -0.414984 0.4276110E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -0.875245 1.520673 0.163274 0.8948484E-02 0.3619167E-01 0.9996502E-03 0.7343791E+00 -0.1396483E+01 0.7139379E-02 -0.5230840E-02 0.1908539E-02
46 -2.268812 0.498148 1.363672 0.2140729E-01 0.7825769E-01 0.8352710E-02 0.1453302E+01 -0.4125006E+01 0.1778178E-01 -0.1599914E-01 0.1782640E-02
47 -2.256633 -0.495890 1.372774 0.2153166E-01 0.7851857E-01 0.8369980E-02 0.1462525E+01 -0.3986282E+01 0.1787124E-01 -0.1611283E-01 0.1758405E-02
57 -2.833058 0.026125 0.090800 0.2975830E-01 0.1193864E+00 0.2041122E-01 0.1649447E+01 -0.5812527E+01 0.2810281E-01 -0.2635900E-01 0.1743802E-02
58 -3.361087 -0.007507 1.264786 0.1217351E-01 0.5698865E-01 0.2009113E-02 0.7789643E+00 -0.1199043E+01 0.1134778E-01 -0.8448398E-02 0.2899382E-02
59 -0.484757 0.846599 1.456345 0.5313903E-02 0.2006217E-01 0.2990845E-03 0.5558079E+00 -0.1370318E+01 0.3808308E-02 -0.2601073E-02 0.1207234E-02
65 -0.491745 -0.849815 1.472805 0.5128780E-02 0.1924555E-01 0.2717376E-03 0.5461430E+00 -0.1357748E+01 0.3645543E-02 -0.2479698E-02 0.1165845E-02
66 -1.211615 -2.084190 1.734493 0.4876822E-02 0.1966366E-01 0.4844915E-03 0.4914851E+00 -0.7700569E+01 0.3679960E-02 -0.2444005E-02 0.1235955E-02
71 -1.133072 2.115021 1.725526 0.5010113E-02 0.2021050E-01 0.5077560E-03 0.5001673E+00 -0.6326422E+01 0.3789610E-02 -0.2526595E-02 0.1263015E-02
72 -0.873361 -1.520664 0.169850 0.8732342E-02 0.3545267E-01 0.9430786E-03 0.7197508E+00 -0.1379572E+01 0.6971990E-02 -0.5080813E-02 0.1891177E-02
74 1.582973 -1.710977 1.342496 0.2193735E-01 0.8163228E-01 0.9373395E-02 0.1451192E+01 -0.5222346E+01 0.1854139E-01 -0.1667470E-01 0.1866685E-02
78 1.690540 2.916586 1.253841 0.1127119E-01 0.5046342E-01 0.1612700E-02 0.7737237E+00 -0.1214333E+01 0.1003743E-01 -0.7459013E-02 0.2578420E-02
79 0.968273 0.008232 1.462720 0.5257629E-02 0.1978032E-01 0.2911619E-03 0.5538131E+00 -0.1372197E+01 0.3753161E-02 -0.2561243E-02 0.1191918E-02
81 -0.012044 -0.011661 3.112898 0.1299303E-01 0.6535353E-01 0.2841333E-02 0.7571722E+00 -0.1246122E+01 0.1295408E-01 -0.9569784E-02 0.3384300E-02
85 0.671494 -2.241506 1.335195 0.2149810E-01 0.7945371E-01 0.8763682E-02 0.1441559E+01 -0.4655993E+01 0.1801467E-01 -0.1616591E-01 0.1848757E-02
87 1.785972 0.017670 0.127967 0.8426394E-02 0.3306542E-01 0.8488110E-03 0.7271803E+00 -0.1414016E+01 0.6512758E-02 -0.4759162E-02 0.1753596E-02
92 0.672718 2.245774 1.335611 0.2146997E-01 0.7958226E-01 0.8806948E-02 0.1436093E+01 -0.4793443E+01 0.1802569E-01 -0.1615582E-01 0.1869874E-02
102 1.487565 -2.420864 0.095942 0.2896129E-01 0.1153616E+00 0.1884086E-01 0.1631480E+01 -0.5180871E+01 0.2706903E-01 -0.2529765E-01 0.1771380E-02
109 1.661456 2.346916 0.064262 0.2617895E-01 0.9896827E-01 0.1174227E-01 0.1607080E+01 -0.2376728E+01 0.2312179E-01 -0.2150152E-01 0.1620275E-02
111 1.666589 -2.921066 1.273671 0.1215134E-01 0.5688204E-01 0.2019691E-02 0.7780571E+00 -0.1206844E+01 0.1132440E-01 -0.8428294E-02 0.2896109E-02
113 2.414628 0.095125 1.690429 0.4198241E-02 0.1670080E-01 0.3177664E-03 0.4508044E+00 -0.2976468E+01 0.3097167E-02 -0.2019133E-02 0.1078034E-02
114 1.908518 1.743553 1.035358 0.1992232E-01 0.7236155E-01 0.6926719E-02 0.1394243E+01 -0.3412473E+01 0.1626399E-01 -0.1443759E-01 0.1826398E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -3.900511 2.322807 0.057281 0.2171586E+00 0.8107986E+00 0.2546335E+01 0.6667994E+01 0.1809773E-01 0.3603998E+00 -0.5180999E+00 -0.1577001E+00
49 -2.335203 0.845006 0.131956 0.5342774E-01 0.2028330E+00 0.1117994E+00 0.2574854E+01 0.1963763E-01 0.5556656E-01 -0.6042486E-01 -0.4858303E-02
50 -3.654434 0.800581 -0.044400 0.1290343E+00 0.4954244E+00 0.8453621E+00 0.4582944E+01 0.3931068E-01 0.1771750E+00 -0.2304939E+00 -0.5331889E-01
51 -3.909510 -2.318955 0.054941 0.2175620E+00 0.8130343E+00 0.2558595E+01 0.6670257E+01 0.1877624E-01 0.3614702E+00 -0.5196819E+00 -0.1582116E+00
52 -3.157703 -1.511743 1.062883 0.8908838E-01 0.3594072E+00 0.3844260E+00 0.3407178E+01 0.1980146E-01 0.1109247E+00 -0.1319976E+00 -0.2107291E-01
53 -3.661785 -0.800729 -0.045076 0.1371112E+00 0.5252967E+00 0.9650991E+00 0.4782590E+01 0.4425902E-01 0.1922277E+00 -0.2531313E+00 -0.6090355E-01
54 -3.162785 1.505447 1.064345 0.8731789E-01 0.3520157E+00 0.3674163E+00 0.3364263E+01 0.1948487E-01 0.1080140E+00 -0.1280241E+00 -0.2001008E-01
55 -3.026624 1.717626 -0.985846 0.2216598E+00 0.8664334E+00 0.2755002E+01 0.6456883E+01 0.6332291E-02 0.3775080E+00 -0.5384077E+00 -0.1608997E+00
60 -2.719107 0.707742 2.457510 0.1701255E+00 0.6609647E+00 0.1556390E+01 0.5445661E+01 0.3391734E-01 0.2601354E+00 -0.3550295E+00 -0.9489419E-01
61 -2.340937 -0.843361 0.131323 0.5340689E-01 0.2033130E+00 0.1120772E+00 0.2567105E+01 0.1801794E-01 0.5563239E-01 -0.6043655E-01 -0.4804157E-02
62 -2.358134 2.327968 0.164361 0.1489361E+00 0.6162354E+00 0.1239249E+01 0.4679505E+01 0.8497168E-02 0.2228591E+00 -0.2916593E+00 -0.6880024E-01
63 -2.707198 -0.717277 2.455812 0.1678275E+00 0.6521076E+00 0.1509787E+01 0.5395922E+01 0.3208838E-01 0.2552980E+00 -0.3475691E+00 -0.9227110E-01
64 -2.578094 0.000499 3.814608 0.2218909E+00 0.7973403E+00 0.2584955E+01 0.7028594E+01 0.8087131E-03 0.3663976E+00 -0.5334601E+00 -0.1670625E+00
67 -2.364098 -2.329122 0.161616 0.1395186E+00 0.5780385E+00 0.1079044E+01 0.4474144E+01 0.5086755E-02 0.2040992E+00 -0.2636888E+00 -0.5958961E-01
69 -1.423396 0.671088 3.021360 0.1452519E+00 0.6050089E+00 0.1178095E+01 0.4571455E+01 0.1450515E-01 0.2160753E+00 -0.2808983E+00 -0.6482304E-01
75 1.927667 1.624984 0.085899 0.4428584E-01 0.1809655E+00 0.8360931E-01 0.2110857E+01 0.1516075E-01 0.4607727E-01 -0.4691316E-01 -0.8358877E-03
76 -1.423711 -0.685486 3.036549 0.1359416E+00 0.5664376E+00 0.1020432E+01 0.4372350E+01 0.1405821E-01 0.1976006E+00 -0.2535918E+00 -0.5599119E-01
77 -0.828448 3.220894 0.162986 0.1240682E+00 0.5148582E+00 0.8374220E+00 0.4130726E+01 0.2620604E-02 0.1744238E+00 -0.2201330E+00 -0.4570924E-01
80 -0.837016 -3.219532 0.164531 0.1346313E+00 0.5583942E+00 0.9998677E+00 0.4364311E+01 0.2975738E-02 0.1946076E+00 -0.2496167E+00 -0.5500907E-01
83 0.117366 1.562099 3.015114 0.1265712E+00 0.5319925E+00 0.8805695E+00 0.4133003E+01 0.1304721E-01 0.1802790E+00 -0.2275599E+00 -0.4728091E-01
84 -0.067520 -4.560989 0.069625 0.2177505E+00 0.8115411E+00 0.2557682E+01 0.6692186E+01 0.1807124E-01 0.3615478E+00 -0.5202104E+00 -0.1586626E+00
86 0.109785 -1.570840 3.031699 0.1359735E+00 0.5667305E+00 0.1020378E+01 0.4371800E+01 0.1347379E-01 0.1976897E+00 -0.2536969E+00 -0.5600713E-01
88 0.261068 -3.498698 1.071547 0.8795459E-01 0.3550997E+00 0.3740145E+00 0.3375673E+01 0.1790890E-01 0.1091291E+00 -0.1294833E+00 -0.2035421E-01
89 0.441849 -2.458698 0.134560 0.5104343E-01 0.1930830E+00 0.9990232E-01 0.2506699E+01 0.1811164E-01 0.5234721E-01 -0.5642367E-01 -0.4076458E-02
90 0.001775 3.514722 -0.983818 0.2215611E+00 0.8634016E+00 0.2745631E+01 0.6474747E+01 0.5216068E-02 0.3768297E+00 -0.5378090E+00 -0.1609793E+00
91 0.449900 2.470395 0.127922 0.5117349E-01 0.1937745E+00 0.1005451E+00 0.2508370E+01 0.2189231E-01 0.5254817E-01 -0.5665272E-01 -0.4104551E-02
93 0.263410 3.504783 1.067843 0.8609566E-01 0.3467455E+00 0.3559873E+00 0.3336090E+01 0.1691449E-01 0.1059898E+00 -0.1252933E+00 -0.1930347E-01
94 -0.075544 4.569505 0.068435 0.2170848E+00 0.8087932E+00 0.2540261E+01 0.6680739E+01 0.1686520E-01 0.3599379E+00 -0.5176775E+00 -0.1577396E+00
95 0.014201 -3.504764 -0.978431 0.2214682E+00 0.8662778E+00 0.2750267E+01 0.6448741E+01 0.6345617E-02 0.3771464E+00 -0.5377233E+00 -0.1605769E+00
96 1.128433 -3.595082 -0.032461 0.1450981E+00 0.5554381E+00 0.1092499E+01 0.4970655E+01 0.4550664E-01 0.2076102E+00 -0.2763608E+00 -0.6875063E-01
97 1.912212 -1.610526 0.122664 0.5086703E-01 0.1913770E+00 0.9871556E-01 0.2514494E+01 0.2158778E-01 0.5194685E-01 -0.5604945E-01 -0.4102598E-02
98 0.719704 -2.700951 2.457135 0.1701653E+00 0.6613633E+00 0.1557501E+01 0.5444499E+01 0.3384342E-01 0.2602602E+00 -0.3551796E+00 -0.9491939E-01
99 0.720312 2.707210 2.456818 0.1718893E+00 0.6644381E+00 0.1586557E+01 0.5511121E+01 0.3358155E-01 0.2633146E+00 -0.3605197E+00 -0.9720511E-01
100 0.391230 0.680409 -0.063069 0.1617528E+00 0.3767430E+00 0.8565441E+00 0.8783229E+01 0.3743500E-02 0.2006663E+00 -0.3071469E+00 -0.1064806E+00
101 1.284962 -2.225174 3.804102 0.2223628E+00 0.7997469E+00 0.2599598E+01 0.7032304E+01 0.1013392E-03 0.3676271E+00 -0.5353175E+00 -0.1676904E+00
103 0.948584 -1.641206 1.589203 0.2583753E-01 0.9247252E-01 0.1704331E-01 0.1682747E+01 0.9188925E-01 0.2189575E-01 -0.2067336E-01 0.1222383E-02
104 1.134276 3.631773 -0.053330 0.1557993E+00 0.5959094E+00 0.1270607E+01 0.5216456E+01 0.3769176E-01 0.2288405E+00 -0.3087037E+00 -0.7986318E-01
106 1.290196 0.890680 3.021701 0.1331728E+00 0.5547149E+00 0.9773469E+00 0.4314221E+01 0.1519344E-01 0.1921676E+00 -0.2456565E+00 -0.5348888E-01
107 0.952419 1.652391 1.585674 0.2565391E-01 0.9170704E-01 0.1685388E-01 0.1676743E+01 0.9315986E-01 0.2169155E-01 -0.2045635E-01 0.1235206E-02
108 1.268617 2.231450 3.810804 0.2209648E+00 0.7955607E+00 0.2566206E+01 0.6995386E+01 0.2456599E-02 0.3644790E+00 -0.5300679E+00 -0.1655889E+00
112 1.962457 -1.992918 2.447145 0.1711085E+00 0.6658856E+00 0.1576519E+01 0.5457572E+01 0.3719920E-01 0.2624025E+00 -0.3583337E+00 -0.9593113E-01
115 1.980174 2.002359 2.478259 0.1862517E+00 0.7175657E+00 0.1878623E+01 0.5833358E+01 0.2883361E-01 0.2940033E+00 -0.4086152E+00 -0.1146119E+00
116 2.519036 -2.786412 -0.042227 0.1206855E+00 0.4673634E+00 0.7344276E+00 0.4345602E+01 0.3326959E-01 0.1625179E+00 -0.2081949E+00 -0.4567703E-01
117 2.535507 2.828940 -0.087067 0.1052239E+00 0.4320449E+00 0.5929488E+00 0.3740600E+01 0.2468620E-01 0.1393453E+00 -0.1706793E+00 -0.3133406E-01
118 3.236340 -0.910153 0.120047 0.1609182E+00 0.6593270E+00 0.1451024E+01 0.4975702E+01 0.4804646E-02 0.2465801E+00 -0.3283285E+00 -0.8174838E-01
119 3.253191 0.873489 0.091563 0.1077285E+00 0.4696643E+00 0.6665775E+00 0.3578576E+01 0.1523071E-02 0.1483078E+00 -0.1791995E+00 -0.3089170E-01
120 2.916315 2.005957 1.052980 0.6332572E-01 0.2675449E+00 0.1963016E+00 0.2591294E+01 0.6211341E-02 0.7347780E-01 -0.8006937E-01 -0.6591574E-02
121 4.028949 2.270392 0.042104 0.1899428E+00 0.7207974E+00 0.1940258E+01 0.6000276E+01 0.2274045E-01 0.3003405E+00 -0.4204817E+00 -0.1201412E+00
122 -3.026175 -1.720793 -0.984968 0.2212316E+00 0.8665416E+00 0.2746254E+01 0.6435301E+01 0.6802470E-02 0.3767759E+00 -0.5369165E+00 -0.1601405E+00
123 -0.766962 0.004486 -0.063191 0.1573832E+00 0.3604215E+00 0.7948970E+00 0.8771353E+01 0.3864327E-02 0.1917946E+00 -0.2934838E+00 -0.1016892E+00
124 0.011868 0.005082 -1.217747 0.2065157E+00 0.6006369E+00 0.1726578E+01 0.8277951E+01 0.1004861E-02 0.3072746E+00 -0.4643900E+00 -0.1571154E+00
125 1.283350 -0.886610 3.023205 0.1391287E+00 0.5832862E+00 0.1078914E+01 0.4413255E+01 0.1301500E-01 0.2044723E+00 -0.2631231E+00 -0.5865078E-01
126 2.888548 -1.991334 1.050026 0.8544637E-01 0.3427711E+00 0.3489020E+00 0.3332460E+01 0.1768532E-01 0.1047232E+00 -0.1237535E+00 -0.1903037E-01
127 3.970173 -2.262266 0.051252 0.2165385E+00 0.8049824E+00 0.2521532E+01 0.6684239E+01 0.1597747E-01 0.3583594E+00 -0.5154731E+00 -0.1571138E+00
128 3.103682 1.833860 -1.082387 0.1976146E+00 0.7722714E+00 0.2161759E+01 0.5982393E+01 0.9230558E-02 0.3212132E+00 -0.4493586E+00 -0.1281453E+00
129 -1.903441 -0.001318 1.592753 0.2511218E-01 0.8995775E-01 0.1582228E-01 0.1649612E+01 0.9356698E-01 0.2117610E-01 -0.1986276E-01 0.1313337E-02
130 3.013898 -1.824296 -1.006717 0.2212503E+00 0.8600527E+00 0.2733434E+01 0.6484769E+01 0.3829697E-02 0.3757272E+00 -0.5364413E+00 -0.1607141E+00
131 0.392119 -0.663032 -0.062244 0.1584380E+00 0.3629652E+00 0.8077570E+00 0.8807388E+01 0.2544850E-02 0.1936932E+00 -0.2966450E+00 -0.1029519E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -3.025759 -0.003649 1.118472 0.1163366E-01 0.5304994E-01 0.1081259E-02 0.7758699E+00 -0.5614546E+00 0.1055665E-01 -0.7850816E-02 0.2705835E-02
68 1.836113 0.019661 1.309561 0.3464898E-02 0.1396276E-01 0.8653044E-04 0.3915549E+00 -0.1885476E+00 0.2554926E-02 -0.1619162E-02 0.9357637E-03
70 -0.872292 1.523194 1.304829 0.3811773E-02 0.1551925E-01 0.1003733E-03 0.4130040E+00 -0.1888943E+00 0.2853604E-02 -0.1827396E-02 0.1026208E-02
73 -0.879917 -1.525708 1.317185 0.3697395E-02 0.1500177E-01 0.9293383E-04 0.4060975E+00 -0.1383321E+00 0.2754136E-02 -0.1757830E-02 0.9963068E-03
82 -0.007499 -0.011252 1.726502 0.3175667E-02 0.1206178E-01 0.5482456E-04 0.3919764E+00 -0.1068581E+00 0.2207295E-02 -0.1399143E-02 0.8081513E-03
105 1.552180 2.646402 1.110905 0.1088571E-01 0.4755655E-01 0.9135124E-03 0.7747548E+00 -0.5382133E+00 0.9461285E-02 -0.7033434E-02 0.2427851E-02
110 1.501300 -2.624647 1.118048 0.1157435E-01 0.5289362E-01 0.1072675E-02 0.7715617E+00 -0.5294431E+00 0.1051605E-01 -0.7808692E-02 0.2707356E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 89 1 13 2.368702 2.370420 27
2 80 1 24 1.954963 1.955328 24
3 95 1 26 1.772905 1.772941 23
4 88 1 33 2.138698 2.139154 26
5 96 1 39 1.939379 1.939870 25
6 84 1 41 1.780473 1.780492 23
7 127 2 5 1.782769 1.782786 25
8 91 3 15 2.366890 2.368673 27
9 90 3 23 1.772842 1.772879 24
10 77 3 25 1.987415 1.987755 24
11 104 3 34 1.911072 1.911488 25
12 93 3 40 2.147204 2.147666 26
13 94 3 43 1.781680 1.781696 23
14 129 4 16 2.681975 2.683592 31
15 76 4 22 1.953686 1.954150 25
16 69 4 27 1.927562 1.928056 25
17 63 4 35 1.881743 1.882165 25
18 60 4 38 1.876226 1.876621 24
19 64 4 44 1.773588 1.773592 22
20 97 5 13 2.370761 2.372354 27
21 118 5 18 1.887289 1.887537 26
22 130 5 28 1.773362 1.773413 25
23 126 5 29 2.150454 2.150922 29
24 116 5 39 2.012003 2.012536 25
25 108 6 8 1.775221 1.775231 26
26 107 6 15 2.671116 2.672590 29
27 106 6 20 1.961229 1.961689 26
28 83 6 27 1.981334 1.981772 27
29 115 6 31 1.841591 1.841879 24
30 99 6 40 1.872081 1.872471 25
31 48 7 9 1.781546 1.781562 23
32 49 7 16 2.350086 2.351593 27
33 55 7 19 1.772555 1.772599 23
34 62 7 25 1.915562 1.915955 25
35 50 7 32 1.985967 1.986465 25
36 54 7 38 2.141768 2.142233 27
37 61 10 16 2.349400 2.350998 27
38 122 10 17 1.773346 1.773387 24
39 67 10 24 1.940957 1.941333 24
40 53 10 32 1.961854 1.962353 25
41 52 10 35 2.134004 2.134459 27
42 51 10 37 1.780770 1.780788 23
43 103 11 13 2.669243 2.670748 29
44 125 11 20 1.943651 1.944147 27
45 86 11 22 1.953618 1.954099 26
46 112 11 29 1.873784 1.874197 24
47 98 11 33 1.876053 1.876453 24
48 101 11 42 1.772745 1.772753 25
49 75 12 15 2.414621 2.416745 27
50 119 12 18 2.033983 2.034153 27
51 128 12 21 1.816681 1.816703 23
52 121 12 30 1.833271 1.833280 27
53 120 12 31 2.263638 2.263915 27
54 117 12 34 2.056421 2.056661 29
55 131 13 36 1.771552 1.771571 25
56 124 14 36 1.648044 1.648052 21
57 100 15 36 1.762059 1.762079 24
58 123 16 36 1.774177 1.774202 24

Timing

Factor
Cpu 130537.75
System 272.22
Elapsed 131532.16


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