GENERAL INFO

Title: /AsMoW As01Mo03W06O34-1H-iso-51
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115657
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo3O34W6
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: -8
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 0.77
System 0.04
Elapsed 1.91

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.07
Elapsed 1.85

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.07
Elapsed 2.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.31

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.08
Elapsed 3.18

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -296.8888 eV
Kinetic Energy 354.9807 eV
Coulomb (Steric+OrbInt) Energy -26.9220 eV
XC Energy -344.6056 eV
Solvation -79.7411 eV
Total Bonding Energy -393.1768 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061509
Orthogonalized Fragments: 0.00036841945331
SCF: 0.00024016109080

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
-20.70574680 -10.77128966 1.88787215 23.41607765

Quadrupole moment

XX YY ZZ XY XZ YZ
41.96765044 59.82715242 -3.76387509 -3.33979263 -1.43573380 -38.62785782

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.295641 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.673 40.695 202.483 291.851
Internal Energy (kcal.mol-1): 0.889 0.889 108.054 109.831
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 186.226 192.188
G (kJ.mol-1 // kcal.mol-1) -37837.8 // -9043.5

QTAIM

Geometry in the CP search

Atom x y z
W 1.840340 -2.628149 1.721162
W -1.813017 2.486433 -1.854496
W 1.799928 2.499751 1.874277
W 1.773231 -2.657175 -1.704289
W -1.688658 2.590409 1.909676
W -0.141472 0.001822 -3.552763
O 2.731067 -3.637546 -2.825885
O 2.836462 3.810572 -2.480910
O -2.708915 3.877693 2.538616
O 1.207965 -1.171205 -0.004851
O -1.664829 -1.215768 0.019218
O -0.187052 0.805442 -1.387347
O -0.114339 0.838642 1.355866
O -1.421248 -1.124061 3.217736
O 1.220505 -1.197401 -2.853471
O -3.073230 1.313327 1.337053
O 2.987117 1.223520 -1.232804
O -1.475605 -1.131479 -3.343242
O 3.048058 1.220431 1.364092
O -3.104001 1.323746 -1.414366
O 1.300316 -1.177546 2.913034
O -1.616182 3.022247 0.000028
O 0.273035 -3.439254 1.758073
O 1.601541 3.001730 0.040848
O 0.222217 -3.492257 -1.704344
O 3.556672 -1.402848 -1.379853
O 0.176093 -0.098721 -5.293031
O 1.427547 1.510669 -3.394655
O -1.411977 1.573424 3.488215
O 3.542733 -1.367960 1.328711
O -1.295513 1.601345 -3.526975
O 1.311386 1.560765 3.433008
O 0.082003 -0.133939 5.313515
O 0.009095 3.426662 2.098885
O 2.390840 -3.408948 0.002289
O 0.053673 3.408807 -2.076611
O 2.812589 -3.615759 2.822461
O 5.429870 0.256981 -0.049965
O -2.712207 3.850629 -2.527885
O 2.823802 3.784161 2.512967
Mo 1.733017 2.571335 -1.905323
Mo -0.104571 -0.016149 3.564182
Mo 3.718041 -0.138777 -0.055330
As -0.316343 -0.272167 0.003672
H -3.084685 1.159064 0.348909

Total CPs

Type CP Number
3,-3 45
3,+1 28
3,-1 64
3,+3 8

CP type: (3,-3) Atom

CP # x y z rho
1 1.840340 -2.628149 1.721162 0.4361415E+07
2 -1.813017 2.486433 -1.854496 0.4361415E+07
3 1.799928 2.499751 1.874277 0.4361415E+07
4 1.773231 -2.657175 -1.704289 0.4361415E+07
5 -1.688658 2.590409 1.909676 0.4361415E+07
6 -0.141472 0.001822 -3.552763 0.4361415E+07
7 2.731067 -3.637546 -2.825885 0.3191819E+03
8 2.836462 3.810572 -2.480910 0.3193098E+03
9 -2.708915 3.877693 2.538616 0.3192192E+03
10 1.207965 -1.171205 -0.004851 0.3190079E+03
11 -1.664829 -1.215768 0.019218 0.3192462E+03
12 -0.187052 0.805442 -1.387347 0.3190107E+03
13 -0.114339 0.838642 1.355866 0.3190297E+03
14 -1.421248 -1.124061 3.217736 0.3193937E+03
15 1.220505 -1.197401 -2.853471 0.3188030E+03
16 -3.073230 1.313327 1.337053 0.3186962E+03
17 2.987117 1.223520 -1.232804 0.3189732E+03
18 -1.475605 -1.131479 -3.343242 0.3192395E+03
19 3.048058 1.220431 1.364092 0.3189489E+03
20 -3.104001 1.323746 -1.414366 0.3191751E+03
21 1.300316 -1.177546 2.913034 0.3188801E+03
22 -1.616182 3.022247 0.000028 0.3188403E+03
23 0.273035 -3.439254 1.758073 0.3192414E+03
24 1.601541 3.001730 0.040848 0.3189272E+03
25 0.222217 -3.492257 -1.704344 0.3192405E+03
26 3.556672 -1.402848 -1.379853 0.3191048E+03
27 0.176093 -0.098721 -5.293031 0.3191805E+03
28 1.427547 1.510669 -3.394655 0.3190895E+03
29 -1.411977 1.573424 3.488215 0.3189742E+03
30 3.542733 -1.367960 1.328711 0.3190719E+03
31 -1.295513 1.601345 -3.526975 0.3188990E+03
32 1.311386 1.560765 3.433008 0.3189957E+03
33 0.082003 -0.133939 5.313515 0.3193100E+03
34 0.009095 3.426662 2.098885 0.3189373E+03
35 2.390840 -3.408948 0.002289 0.3188962E+03
36 0.053673 3.408807 -2.076611 0.3190342E+03
37 2.812589 -3.615759 2.822461 0.3191864E+03
38 5.429870 0.256981 -0.049965 0.3193096E+03
39 -2.712207 3.850629 -2.527885 0.3191920E+03
40 2.823802 3.784161 2.512967 0.3191984E+03
41 1.733017 2.571335 -1.905323 0.1240651E+06
42 -0.104571 -0.016149 3.564182 0.1240648E+06
43 3.718041 -0.138777 -0.055330 0.1240651E+06
44 -0.316343 -0.272167 0.003672 0.4276109E+05
45 -3.084685 1.159064 0.348909 0.4403421E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.874718 0.428707 0.701789 0.7203875E-02 0.2612938E-01 0.7187838E-03 0.7086434E+00 -0.2062674E+01 0.5126413E-02 -0.3720482E-02 0.1405931E-02
47 -2.538803 1.874719 -0.063524 0.1444719E-01 0.6621340E-01 0.3455170E-02 0.8918800E+00 -0.1432612E+01 0.1349617E-01 -0.1043898E-01 0.3057183E-02
49 1.596543 0.377092 0.819691 0.4914591E-02 0.1842177E-01 0.2520971E-03 0.5314070E+00 -0.1368782E+01 0.3478190E-02 -0.2350936E-02 0.1127254E-02
50 -2.084050 0.302642 -0.676119 0.6497896E-02 0.2300104E-01 0.6617433E-03 0.6778811E+00 -0.6145764E+01 0.4483173E-02 -0.3216085E-02 0.1267088E-02
52 2.472822 -1.036088 -0.467686 0.1971056E-01 0.7292387E-01 0.6800160E-02 0.1359070E+01 -0.3165377E+01 0.1628350E-01 -0.1433604E-01 0.1947462E-02
55 -2.361002 0.346658 -0.192905 0.5970477E-02 0.2092076E-01 0.4020086E-03 0.6472184E+00 -0.1637658E+01 0.4050972E-02 -0.2871754E-02 0.1179217E-02
56 0.037280 2.036892 -2.869893 0.1164178E-01 0.5412737E-01 0.1763857E-02 0.7613111E+00 -0.1174075E+01 0.1073822E-01 -0.7944595E-02 0.2793624E-02
58 -0.849363 1.577385 -0.004851 0.7940688E-02 0.3138411E-01 0.7226866E-03 0.6939586E+00 -0.1356849E+01 0.6138154E-02 -0.4430282E-02 0.1707873E-02
59 0.248645 2.029793 -1.709984 0.2085877E-01 0.7788661E-01 0.7695984E-02 0.1398401E+01 -0.2990090E+01 0.1751930E-01 -0.1556694E-01 0.1952355E-02
62 -0.038132 2.027054 2.874087 0.1202869E-01 0.5559038E-01 0.1891384E-02 0.7827879E+00 -0.1184964E+01 0.1107821E-01 -0.8258822E-02 0.2819387E-02
63 0.610921 1.622801 -0.065910 0.5880361E-02 0.2287912E-01 0.3870914E-03 0.5770063E+00 -0.1365912E+01 0.4363244E-02 -0.3006709E-02 0.1356535E-02
65 -1.197436 -0.898328 1.645704 0.6413088E-02 0.2318380E-01 0.6960552E-03 0.6579716E+00 -0.4575970E+01 0.4499562E-02 -0.3203174E-02 0.1296388E-02
72 -0.822292 1.256186 -2.362711 0.3031710E-01 0.1214395E+00 0.2086140E-01 0.1672628E+01 -0.5088043E+01 0.2870337E-01 -0.2704688E-01 0.1656494E-02
73 -0.686110 1.060733 2.488933 0.2664469E-01 0.1036528E+00 0.1449733E-01 0.1580216E+01 -0.3569454E+01 0.2410022E-01 -0.2228723E-01 0.1812991E-02
79 -0.008452 2.978334 0.194648 0.5854301E-02 0.2417805E-01 0.7261070E-03 0.5419804E+00 -0.5468254E+01 0.4575676E-02 -0.3106840E-02 0.1468836E-02
81 0.627718 -0.664915 -1.497208 0.9463652E-02 0.3852276E-01 0.1131339E-02 0.7574030E+00 -0.1394910E+01 0.7636180E-02 -0.5641668E-02 0.1994511E-02
85 0.233449 2.078044 1.706211 0.2204580E-01 0.8063643E-01 0.7888687E-02 0.1481238E+01 -0.2526252E+01 0.1841614E-01 -0.1667318E-01 0.1742963E-02
87 -0.002795 2.994580 -0.246205 0.5749238E-02 0.2397767E-01 0.6226469E-03 0.5302613E+00 -0.2247205E+01 0.4526046E-02 -0.3057675E-02 0.1468371E-02
91 0.610888 1.181250 2.355094 0.2447158E-01 0.9854479E-01 0.1447850E-01 0.1442391E+01 -0.2013325E+02 0.2234664E-01 -0.2005707E-01 0.2289562E-02
92 2.076403 0.016486 -2.024066 0.4238981E-02 0.1720661E-01 0.3490540E-03 0.4446521E+00 -0.3910389E+01 0.3186558E-02 -0.2071464E-02 0.1115094E-02
94 2.194139 -0.035457 2.077906 0.4679718E-02 0.1869831E-01 0.4339423E-03 0.4825145E+00 -0.5490983E+01 0.3492309E-02 -0.2310042E-02 0.1182267E-02
97 1.499291 0.421721 -0.822112 0.5052450E-02 0.1914562E-01 0.2770862E-03 0.5354437E+00 -0.1386611E+01 0.3618079E-02 -0.2449752E-02 0.1168327E-02
98 0.735162 1.386135 -2.146531 0.2170414E-01 0.8162003E-01 0.8572292E-02 0.1425785E+01 -0.3152119E+01 0.1845220E-01 -0.1649938E-01 0.1952812E-02
101 0.690348 -0.655057 1.527364 0.8655944E-02 0.3453516E-01 0.8985970E-03 0.7281304E+00 -0.1382968E+01 0.6803613E-02 -0.4973438E-02 0.1830176E-02
105 1.742220 -2.289556 0.043819 0.3087698E-01 0.1252001E+00 0.2251468E-01 0.1672629E+01 -0.6206001E+01 0.2959225E-01 -0.2788446E-01 0.1707787E-02
113 2.484961 -0.983479 0.381910 0.2026905E-01 0.7491452E-01 0.7028330E-02 0.1386020E+01 -0.2885944E+01 0.1681213E-01 -0.1489563E-01 0.1916500E-02
118 2.532751 1.797050 0.057308 0.1249027E-01 0.6167041E-01 0.2579212E-02 0.7513160E+00 -0.1278455E+01 0.1220898E-01 -0.9000364E-02 0.3208619E-02
122 3.006480 -2.000742 -0.022877 0.1168436E-01 0.5396776E-01 0.1815019E-02 0.7682222E+00 -0.1204567E+01 0.1072209E-01 -0.7952249E-02 0.2769845E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -3.082649 1.238143 -0.246447 0.3833159E-01 0.1127143E+00 0.5894615E-01 0.2664171E+01 0.1312986E-01 0.3129782E-01 -0.3441705E-01 -0.3119232E-02
51 -0.821649 2.957317 -1.965009 0.9815286E-01 0.3953341E+00 0.4784496E+00 0.3640440E+01 0.1250384E-01 0.1258553E+00 -0.1528770E+00 -0.2702174E-01
53 -2.158993 0.259906 -0.654882 0.6500676E-02 0.2292676E-01 0.7163513E-03 0.6805624E+00 0.4368038E+01 0.4471256E-02 -0.3210821E-02 0.1260435E-02
54 -2.256915 0.188841 0.563035 0.7639795E-02 0.2789950E-01 0.1215851E-02 0.7319582E+00 0.2497736E+00 0.5500803E-02 -0.4026731E-02 0.1474072E-02
57 -2.239022 3.284788 2.249488 0.2302643E+00 0.8524331E+00 0.2866823E+01 0.6993006E+01 0.3405883E-02 0.3904501E+00 -0.5677919E+00 -0.1773418E+00
60 -0.007459 2.976739 0.095973 0.5858083E-02 0.2380808E-01 0.7847327E-03 0.5509954E+00 0.5016048E+01 0.4514603E-02 -0.3077185E-02 0.1437417E-02
64 -1.526242 2.006146 -2.730884 0.1367726E+00 0.5307427E+00 0.9707915E+00 0.4714050E+01 0.4643502E-01 0.1927049E+00 -0.2527242E+00 -0.6001926E-01
66 -1.317903 -1.006395 1.642549 0.6429686E-02 0.2325295E-01 0.8286055E-03 0.6588472E+00 0.3161427E+01 0.4513831E-02 -0.3214425E-02 0.1299407E-02
67 -0.985705 1.611111 -1.590523 0.4923026E-01 0.1870964E+00 0.9164926E-01 0.2435573E+01 0.1414133E-01 0.5016969E-01 -0.5356528E-01 -0.3395592E-02
68 -1.531387 2.035646 2.740681 0.1603804E+00 0.6308495E+00 0.1387335E+01 0.5171377E+01 0.6831865E-01 0.2410733E+00 -0.3244342E+00 -0.8336089E-01
69 -1.704693 2.757497 -0.865722 0.1404957E+00 0.5784594E+00 0.1089985E+01 0.4523194E+01 0.9608138E-02 0.2054300E+00 -0.2662453E+00 -0.6081521E-01
70 -1.651639 2.801159 0.891548 0.1337381E+00 0.5554792E+00 0.9817580E+00 0.4338810E+01 0.1237406E-01 0.1930015E+00 -0.2471332E+00 -0.5413169E-01
71 -0.973790 -0.731932 0.011629 0.2075779E+00 0.6036249E+00 0.1737162E+01 0.8307708E+01 0.2334564E-02 0.3095516E+00 -0.4681970E+00 -0.1586454E+00
74 -0.892803 1.677178 1.601879 0.4543059E-01 0.1718873E+00 0.7494256E-01 0.2318907E+01 0.2112046E-01 0.4525583E-01 -0.4753983E-01 -0.2284001E-02
75 -0.775872 3.021364 2.002727 0.1579096E+00 0.6354127E+00 0.1365099E+01 0.5003087E+01 0.5428313E-01 0.2383615E+00 -0.3178698E+00 -0.7950831E-01
76 -0.747993 0.851624 -3.520313 0.1334088E+00 0.5112970E+00 0.9117647E+00 0.4694404E+01 0.4012318E-01 0.1852259E+00 -0.2426276E+00 -0.5740169E-01
77 -0.780595 0.820323 3.504307 0.1017592E+00 0.3848871E+00 0.4901991E+00 0.3971026E+01 0.2766330E-01 0.1278310E+00 -0.1594403E+00 -0.3160927E-01
80 -0.861949 -0.608346 -3.438238 0.2273838E+00 0.8815035E+00 0.2891881E+01 0.6621985E+01 0.7676079E-02 0.3901382E+00 -0.5599005E+00 -0.1697623E+00
82 -0.809383 -0.603922 3.375583 0.2165045E+00 0.8420671E+00 0.2600320E+01 0.6388191E+01 0.1539607E-01 0.3644814E+00 -0.5184461E+00 -0.1539646E+00
88 -0.221361 0.261300 0.654364 0.1619041E+00 0.3800961E+00 0.8651231E+00 0.8719327E+01 0.4794611E-02 0.2014403E+00 -0.3078565E+00 -0.1064162E+00
89 -0.111427 0.400807 2.417296 0.4929224E-01 0.1891609E+00 0.9560062E-01 0.2414048E+01 0.1725412E-01 0.5055364E-01 -0.5381705E-01 -0.3263408E-02
90 -0.165723 0.392362 -2.420482 0.5886000E-01 0.2251595E+00 0.1414233E+00 0.2725775E+01 0.2000651E-01 0.6309883E-01 -0.6990780E-01 -0.6808962E-02
93 2.698769 -1.990028 -1.521660 0.7460020E-01 0.2986279E+00 0.2569655E+00 0.3050582E+01 0.9421544E-02 0.8772920E-01 -0.1008014E+00 -0.1307222E-01
95 0.632335 0.811414 3.476376 0.8683419E-01 0.3549472E+00 0.3678181E+00 0.3305730E+01 0.2630875E-01 0.1080479E+00 -0.1273589E+00 -0.1931105E-01
96 0.677932 0.794955 -3.452358 0.7903064E-01 0.3162865E+00 0.2926307E+00 0.3170967E+01 0.1345076E-01 0.9450333E-01 -0.1099350E+00 -0.1543171E-01
99 0.747629 1.664917 -1.649787 0.2481651E-01 0.9691251E-01 0.1798436E-01 0.1501302E+01 0.1061767E+00 0.2221437E-01 -0.2020062E-01 0.2013755E-02
100 0.823301 1.637771 1.600614 0.3069806E-01 0.1117001E+00 0.2731327E-01 0.1856712E+01 0.1190995E+00 0.2725813E-01 -0.2659125E-01 0.6668862E-03
102 0.574755 -0.635764 -3.168435 0.1378841E+00 0.5729956E+00 0.1057465E+01 0.4425734E+01 0.2147170E-02 0.2011629E+00 -0.2590768E+00 -0.5791395E-01
103 0.414136 -0.706852 -0.001339 0.1588076E+00 0.3704689E+00 0.8235714E+00 0.8662569E+01 0.3939701E-02 0.1954620E+00 -0.2983068E+00 -0.1028448E+00
104 0.626958 -0.630723 3.206212 0.1333060E+00 0.5469941E+00 0.9562739E+00 0.4382413E+01 0.1217419E-01 0.1910471E+00 -0.2453457E+00 -0.5429859E-01
106 0.835542 2.998927 -1.986077 0.1561843E+00 0.6063185E+00 0.1280021E+01 0.5148033E+01 0.4505563E-01 0.2311092E+00 -0.3106388E+00 -0.7952960E-01
107 0.846766 2.974341 1.984240 0.1148129E+00 0.4574234E+00 0.6749198E+00 0.4085822E+01 0.1046019E-01 0.1541102E+00 -0.1938645E+00 -0.3975433E-01
110 0.936192 -3.107483 -1.702581 0.2282507E+00 0.8806703E+00 0.2905112E+01 0.6670421E+01 0.7833830E-02 0.3915468E+00 -0.5629260E+00 -0.1713792E+00
111 0.994454 -3.064648 1.738767 0.2261497E+00 0.8801523E+00 0.2865197E+01 0.6572268E+01 0.8975711E-02 0.3877169E+00 -0.5553958E+00 -0.1676788E+00
112 2.441128 -0.689778 -0.023257 0.2222903E-01 0.8561084E-01 0.1322785E-01 0.1414551E+01 0.1801376E+00 0.1931434E-01 -0.1722598E-01 0.2088367E-02
114 1.662590 2.779413 -0.877522 0.1148703E+00 0.4735484E+00 0.6902082E+00 0.3949984E+01 0.1561891E-01 0.1568626E+00 -0.1953381E+00 -0.3847550E-01
115 1.691803 2.751290 0.892633 0.1516733E+00 0.6298033E+00 0.1289197E+01 0.4719798E+01 0.1163817E-01 0.2288232E+00 -0.3001956E+00 -0.7137241E-01
116 2.381254 1.856206 -1.536864 0.1257354E+00 0.5248012E+00 0.8524605E+00 0.4143628E+01 0.1386501E-01 0.1780744E+00 -0.2249485E+00 -0.4687409E-01
117 2.458499 1.812129 1.587178 0.1733636E+00 0.7150775E+00 0.1714791E+01 0.5194254E+01 0.3000979E-01 0.2739419E+00 -0.3691143E+00 -0.9517247E-01
119 2.321503 3.232606 -2.212898 0.2168323E+00 0.7683687E+00 0.2425810E+01 0.7018592E+01 0.1069984E-02 0.3527642E+00 -0.5134363E+00 -0.1606721E+00
120 2.352252 3.193094 2.219414 0.2284462E+00 0.8256423E+00 0.2766153E+01 0.7125157E+01 0.4357881E-02 0.3827250E+00 -0.5590394E+00 -0.1763144E+00
121 2.724746 -1.956062 1.502958 0.8452213E-01 0.3407301E+00 0.3430083E+00 0.3292203E+01 0.1337130E-01 0.1035281E+00 -0.1218736E+00 -0.1834553E-01
124 2.365962 -3.160355 2.314030 0.2236618E+00 0.8362397E+00 0.2715095E+01 0.6791027E+01 0.1960953E-01 0.3759952E+00 -0.5429305E+00 -0.1669353E+00
125 1.489453 -1.866834 0.842069 0.5395307E-01 0.2059303E+00 0.1148409E+00 0.2577823E+01 0.1826182E-01 0.5644055E-01 -0.6139852E-01 -0.4957968E-02
126 3.615323 -0.810587 -0.755053 0.1757507E+00 0.6721070E+00 0.1636460E+01 0.5653747E+01 0.4929814E-01 0.2703480E+00 -0.3726692E+00 -0.1023212E+00
127 3.605194 -0.789218 0.677425 0.1666965E+00 0.6381856E+00 0.1458204E+01 0.5451848E+01 0.4114454E-01 0.2513347E+00 -0.3431230E+00 -0.9178831E-01
128 4.631657 0.071856 -0.052428 0.2164555E+00 0.7656405E+00 0.2412833E+01 0.7023215E+01 0.3428967E-02 0.3516592E+00 -0.5119082E+00 -0.1602490E+00
129 -3.080954 1.194695 0.571140 0.3153987E+00 -0.1579882E+01 0.5470197E+01 -0.6374141E+01 0.5579282E-02 0.1562859E+00 -0.7075423E+00 -0.5512564E+00
130 -2.504139 1.858759 -1.613724 0.2113961E+00 0.8211080E+00 0.2472657E+01 0.6295658E+01 0.1625745E-01 0.3522436E+00 -0.4992103E+00 -0.1469666E+00
131 -2.409987 1.913968 1.582250 0.1367101E+00 0.5198540E+00 0.9556859E+00 0.4809126E+01 0.1107649E+00 0.1908108E+00 -0.2516581E+00 -0.6084731E-01
132 -2.297307 3.222065 -2.218604 0.2253567E+00 0.8393400E+00 0.2750225E+01 0.6851610E+01 0.1358737E-01 0.3795080E+00 -0.5491809E+00 -0.1696729E+00
133 -0.255881 0.243070 -0.666625 0.1606382E+00 0.3798388E+00 0.8562808E+00 0.8611827E+01 0.4708723E-02 0.1996025E+00 -0.3042454E+00 -0.1046428E+00
134 0.030591 -0.050183 -4.490967 0.2227134E+00 0.8356161E+00 0.2696308E+01 0.6748133E+01 0.2070605E-01 0.3742214E+00 -0.5395388E+00 -0.1653174E+00
135 -0.004962 -0.076474 4.497365 0.2126322E+00 0.7896700E+00 0.2416999E+01 0.6610219E+01 0.1861360E-01 0.3491072E+00 -0.5007969E+00 -0.1516897E+00
136 1.542087 -1.854240 2.343797 0.1353518E+00 0.5572848E+00 0.1005975E+01 0.4412072E+01 0.2628784E-02 0.1953300E+00 -0.2513388E+00 -0.5600880E-01
137 1.469079 -1.877599 -2.305231 0.1402542E+00 0.5822192E+00 0.1095367E+01 0.4481117E+01 0.2107872E-02 0.2057446E+00 -0.2659343E+00 -0.6018975E-01
138 1.457211 -1.881088 -0.836887 0.5647678E-01 0.2157464E+00 0.1279689E+00 0.2655335E+01 0.1944250E-01 0.5982770E-01 -0.6571880E-01 -0.5891093E-02
139 1.559691 1.997393 -2.684683 0.1693571E+00 0.6462013E+00 0.1504738E+01 0.5528206E+01 0.4818681E-01 0.2565475E+00 -0.3515446E+00 -0.9499714E-01
140 1.525738 1.990023 2.696931 0.1673425E+00 0.6481650E+00 0.1496341E+01 0.5402626E+01 0.3575872E-01 0.2539355E+00 -0.3458298E+00 -0.9189429E-01
141 2.291474 -3.185161 -2.308058 0.2232128E+00 0.8352312E+00 0.2703475E+01 0.6776490E+01 0.1982684E-01 0.3750359E+00 -0.5412639E+00 -0.1662281E+00
142 2.094050 -3.039728 -0.790624 0.1360639E+00 0.5223910E+00 0.9526919E+00 0.4748128E+01 0.4317669E-01 0.1904143E+00 -0.2502309E+00 -0.5981656E-01
143 2.125082 -3.026434 0.801385 0.1353992E+00 0.5191810E+00 0.9416366E+00 0.4738650E+01 0.4093336E-01 0.1890392E+00 -0.2482832E+00 -0.5924397E-01
144 3.315772 0.581531 -0.664827 0.1310910E+00 0.5466391E+00 0.9299305E+00 0.4264492E+01 0.1448462E-01 0.1882372E+00 -0.2398147E+00 -0.5157748E-01
145 3.353108 0.574821 0.679103 0.9441765E-01 0.3912618E+00 0.4513662E+00 0.3448004E+01 0.7778436E-02 0.1214216E+00 -0.1450278E+00 -0.2360619E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -1.750471 1.027927 -0.022757 0.4785114E-02 0.1810555E-01 0.1435449E-03 0.5171565E+00 -0.5053777E+00 0.3407733E-02 -0.2289079E-02 0.1118654E-02
78 0.023817 1.866164 -2.636413 0.1137206E-01 0.5183244E-01 0.1082063E-02 0.7645575E+00 -0.6756467E+00 0.1028994E-01 -0.7621776E-02 0.2668167E-02
83 1.474236 0.924024 0.006517 0.3167882E-02 0.1210505E-01 0.5742119E-04 0.3889809E+00 -0.3429987E+00 0.2213702E-02 -0.1401140E-02 0.8125612E-03
84 -0.033749 1.855418 2.649629 0.1176740E-01 0.5321244E-01 0.1178069E-02 0.7883778E+00 -0.6384664E+00 0.1061672E-01 -0.7930330E-02 0.2686391E-02
86 0.001915 2.158875 -0.058728 0.4081302E-02 0.1661171E-01 0.1083517E-03 0.4323777E+00 -0.2938705E+00 0.3067891E-02 -0.1982854E-02 0.1085037E-02
108 1.630923 0.022511 -1.532531 0.3547589E-02 0.1449862E-01 0.9596650E-04 0.3922011E+00 -0.1023495E+00 0.2653369E-02 -0.1682083E-02 0.9712859E-03
109 1.682376 -0.022775 1.504067 0.3548029E-02 0.1436627E-01 0.8554479E-04 0.3958959E+00 -0.1950758E+00 0.2631360E-02 -0.1671152E-02 0.9602081E-03
123 2.711403 -1.825056 -0.025482 0.1124294E-01 0.5076541E-01 0.1005670E-02 0.7659111E+00 -0.5764615E+00 0.1008098E-01 -0.7470599E-02 0.2610376E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 125 1 13 2.345572 2.347151 27
2 136 1 24 1.953569 1.953990 26
3 111 1 26 1.765134 1.765172 24
4 121 1 33 2.154121 2.154652 27
5 143 1 39 1.966526 1.967042 24
6 124 1 41 1.770170 1.770185 23
7 141 2 5 1.771032 1.771048 23
8 67 3 15 2.384895 2.386552 31
9 130 3 23 1.792260 1.792345 23
10 69 3 25 1.940387 1.940763 28
11 64 3 34 1.961728 1.962269 26
12 51 3 40 2.093953 2.094417 29
13 132 3 43 1.767208 1.767224 23
14 100 4 16 2.586978 2.588773 31
15 117 4 22 1.858703 1.859132 23
16 115 4 27 1.911231 1.911767 26
17 140 4 35 1.884146 1.884602 25
18 107 4 38 2.028964 2.029421 27
19 120 4 44 1.762371 1.762382 24
20 138 5 13 2.327170 2.328625 27
21 137 5 18 1.938315 1.938684 24
22 110 5 28 1.761535 1.761557 24
23 93 5 29 2.204372 2.204839 26
24 142 5 39 1.964437 1.964973 25
25 119 6 8 1.756303 1.756330 23
26 99 6 15 2.659576 2.661314 31
27 116 6 20 1.960013 1.960707 27
28 114 6 27 1.997525 1.998315 26
29 139 6 31 1.853762 1.854275 23
30 106 6 40 1.884382 1.884967 26
31 57 7 9 1.758860 1.758870 25
32 74 7 16 2.419478 2.421134 27
33 131 7 19 1.968725 1.969804 25
34 70 7 25 1.959207 1.959735 27
35 68 7 32 1.898051 1.898571 28
36 75 7 38 1.901969 1.902465 26
37 89 10 16 2.368000 2.369479 27
38 82 10 17 1.755315 1.755475 23
39 104 10 24 1.935599 1.936093 26
40 77 10 32 2.059569 2.060241 25
41 95 10 35 2.123393 2.124061 27
42 135 10 37 1.763193 1.763226 24
43 112 11 13 2.714579 2.716733 31
44 144 11 20 1.943334 1.944046 24
45 145 11 22 2.076315 2.076917 25
46 126 11 29 1.838009 1.838424 22
47 127 11 33 1.859353 1.859933 23
48 128 11 42 1.756989 1.757024 25
49 90 12 15 2.310176 2.311608 27
50 102 12 18 1.944769 1.945133 26
51 80 12 21 1.763003 1.763029 23
52 134 12 30 1.771860 1.771877 23
53 96 12 31 2.182530 2.183006 26
54 76 12 34 1.972549 1.973079 24
55 103 13 36 1.769705 1.769737 25
56 66 14 17 3.209091 3.273280 36
57 54 14 19 3.180661 3.231818 36
58 53 14 23 3.252001 3.331245 37
59 71 14 36 1.645916 1.645927 22
60 133 15 36 1.764339 1.764370 23
61 88 16 36 1.761570 1.761594 24
62 129 19 45 1.000179 1.000251 19
63 48 23 45 1.771054 1.775743 26
64 60 25 27 3.218047 3.223324 35

Timing

Factor
Cpu 156539.38
System 526.14
Elapsed 157880.41


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