GENERAL INFO

Title: /PMoW P01Mo03W06O34-3H-iso-241993
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115098
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo3O34PW6
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: -6
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 0.36
System 0.02
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.03
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.03
Elapsed 0.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.05
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.03
Elapsed 0.52

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -314.2337 eV
Kinetic Energy 352.2593 eV
Coulomb (Steric+OrbInt) Energy -49.0048 eV
XC Energy -343.2424 eV
Solvation -44.7611 eV
Total Bonding Energy -398.9827 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061149
Orthogonalized Fragments: 0.00044508263965
SCF: 0.00027366788315

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
-15.84214804 -0.40852122 -2.15766705 15.99362595

Quadrupole moment

XX YY ZZ XY XZ YZ
68.05415695 18.81601663 -4.35274963 -18.70672664 5.10127746 -49.34743031

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.011109 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.611 40.637 192.849 282.096
Internal Energy (kcal.mol-1): 0.889 0.889 123.615 125.392
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 185.147 191.109
G (kJ.mol-1 // kcal.mol-1) -38320.8 // -9158.9

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.631978 -3.106705 -1.878540
Mo 2.508488 2.573025 0.003632
Mo 3.032908 -0.564787 -1.928366
O -0.115700 0.085573 -5.267533
O 3.887162 3.627602 0.014429
O -0.068533 0.127615 5.328853
O 0.439074 -0.637002 -1.282822
O -1.735661 0.011111 0.009491
O 0.251516 1.554632 0.011760
O 0.452565 -0.665267 1.259188
O -1.291365 -3.078514 1.296137
O 0.049481 1.711702 -2.929431
O -1.830850 -0.189946 3.227825
O 2.963005 1.338985 -1.361346
O -2.173296 2.199536 -1.534090
O 3.251565 -0.876968 -0.023068
O -2.161245 2.208645 1.554873
O 0.995965 -3.358731 -0.008874
O 0.075464 1.748207 2.955291
O -1.240681 -3.143591 -1.360818
O 2.936637 1.292494 1.296288
O -1.872489 -0.265387 -3.174685
O 2.007361 -0.144515 -3.403672
O -0.924155 4.399327 -2.795173
O 1.365548 3.498744 -1.353859
O 0.154276 -2.045822 3.466107
O 2.458953 -2.406300 -2.064718
O -0.851916 3.981285 0.002960
O 2.398093 -2.414279 2.033435
O 0.650896 -4.660810 2.526766
O 2.011605 -0.097261 3.378245
O 0.167298 -2.089192 -3.439313
O 1.374664 3.514715 1.344420
O 0.858196 -4.690900 -2.551892
O 4.656788 -0.660894 -2.540661
O -0.909851 4.417579 2.799422
O 4.612584 -0.740548 2.501979
W -0.469550 3.118529 1.725176
W 2.975633 -0.651228 1.893213
W -0.156405 -0.122408 -3.522110
W -0.110309 -0.096637 3.587533
W 0.412893 -3.063946 1.843965
W -0.483347 3.117399 -1.700774
P -0.206086 0.019880 -0.005496
H -2.115592 1.314498 1.092872
H -2.128765 1.310639 -1.061318
H -1.365102 -3.046184 -0.361106

Total CPs

Type CP Number
3,-3 47
3,+1 33
3,-1 68
3,+3 11

CP type: (3,-3) Atom

CP # x y z rho
1 0.631978 -3.106705 -1.878540 0.1240650E+06
2 2.508488 2.573025 0.003632 0.1240650E+06
3 3.032908 -0.564787 -1.928366 0.1240650E+06
4 -0.115700 0.085573 -5.267533 0.3192364E+03
5 3.887162 3.627602 0.014429 0.3194190E+03
6 -0.068533 0.127615 5.328853 0.3192362E+03
7 0.439074 -0.637002 -1.282822 0.3187935E+03
8 -1.735661 0.011111 0.009491 0.3189254E+03
9 0.251516 1.554632 0.011760 0.3187728E+03
10 0.452565 -0.665267 1.259188 0.3187941E+03
11 -1.291365 -3.078514 1.296137 0.3191864E+03
12 0.049481 1.711702 -2.929431 0.3188332E+03
13 -1.830850 -0.189946 3.227825 0.3192753E+03
14 2.963005 1.338985 -1.361346 0.3190126E+03
15 -2.173296 2.199536 -1.534090 0.3187314E+03
16 3.251565 -0.876968 -0.023068 0.3189369E+03
17 -2.161245 2.208645 1.554873 0.3187332E+03
18 0.995965 -3.358731 -0.008874 0.3189335E+03
19 0.075464 1.748207 2.955291 0.3188363E+03
20 -1.240681 -3.143591 -1.360818 0.3187992E+03
21 2.936637 1.292494 1.296288 0.3189981E+03
22 -1.872489 -0.265387 -3.174685 0.3192891E+03
23 2.007361 -0.144515 -3.403672 0.3191262E+03
24 -0.924155 4.399327 -2.795173 0.3192936E+03
25 1.365548 3.498744 -1.353859 0.3189989E+03
26 0.154276 -2.045822 3.466107 0.3188913E+03
27 2.458953 -2.406300 -2.064718 0.3190520E+03
28 -0.851916 3.981285 0.002960 0.3189431E+03
29 2.398093 -2.414279 2.033435 0.3189758E+03
30 0.650896 -4.660810 2.526766 0.3192483E+03
31 2.011605 -0.097261 3.378245 0.3189943E+03
32 0.167298 -2.089192 -3.439313 0.3190059E+03
33 1.374664 3.514715 1.344420 0.3189961E+03
34 0.858196 -4.690900 -2.551892 0.3194107E+03
35 4.656788 -0.660894 -2.540661 0.3194027E+03
36 -0.909851 4.417579 2.799422 0.3192937E+03
37 4.612584 -0.740548 2.501979 0.3192611E+03
38 -0.469550 3.118529 1.725176 0.4361415E+07
39 2.975633 -0.651228 1.893213 0.4361415E+07
40 -0.156405 -0.122408 -3.522110 0.4361415E+07
41 -0.110309 -0.096637 3.587533 0.4361415E+07
42 0.412893 -3.063946 1.843965 0.4361415E+07
43 -0.483347 3.117399 -1.700774 0.4361415E+07
44 -0.206086 0.019880 -0.005496 0.2439614E+04
45 -2.115592 1.314498 1.092872 0.4282373E+00
46 -2.128765 1.310639 -1.061318 0.4281278E+00
47 -1.365102 -3.046184 -0.361106 0.4293230E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -0.442597 -3.158426 -0.000884 0.1508227E-01 0.7104333E-01 0.4005566E-02 0.8930338E+00 -0.1441156E+01 0.1448406E-01 -0.1120729E-01 0.3276774E-02
50 -1.385595 -0.075252 -1.622649 0.6342777E-02 0.2520393E-01 0.6766153E-03 0.5942154E+00 -0.2165382E+01 0.4824678E-02 -0.3348374E-02 0.1476304E-02
51 -1.332716 -0.051094 1.654454 0.5995807E-02 0.2367426E-01 0.5711649E-03 0.5759917E+00 -0.1944740E+01 0.4513883E-02 -0.3109203E-02 0.1404681E-02
55 -1.788342 0.278534 -1.665790 0.6335143E-02 0.2396500E-01 0.6249461E-03 0.6236819E+00 -0.2229775E+01 0.4616938E-02 -0.3242628E-02 0.1374311E-02
57 1.617177 -0.640321 -0.029888 0.6862631E-02 0.2780678E-01 0.6160631E-03 0.6141582E+00 -0.1442810E+01 0.5346036E-02 -0.3740378E-02 0.1605658E-02
58 1.411647 -1.452861 2.829825 0.1211057E-01 0.5580310E-01 0.1985122E-02 0.7886709E+00 -0.1225464E+01 0.1113428E-01 -0.8317781E-02 0.2816496E-02
62 -1.745134 0.214531 1.674478 0.6206507E-02 0.2320986E-01 0.6538041E-03 0.6223280E+00 -0.3820112E+01 0.4470150E-02 -0.3137834E-02 0.1332316E-02
63 -1.500427 1.109247 -2.439724 0.8159746E-02 0.3628696E-01 0.1121957E-02 0.6280443E+00 -0.1518672E+01 0.6997403E-02 -0.4923065E-02 0.2074338E-02
64 -1.103729 1.429839 -0.684838 0.1297578E-01 0.5537989E-01 0.2666338E-02 0.8915591E+00 -0.1556402E+01 0.1128725E-01 -0.8729528E-02 0.2557722E-02
65 -1.103517 1.426360 0.699372 0.1295483E-01 0.5557580E-01 0.2695991E-02 0.8860271E+00 -0.1562077E+01 0.1131437E-01 -0.8734789E-02 0.2579581E-02
68 -1.456564 1.161661 2.483329 0.8367714E-02 0.3788575E-01 0.1174975E-02 0.6273096E+00 -0.1466975E+01 0.7304546E-02 -0.5137654E-02 0.2166892E-02
73 0.263916 -1.307830 2.348876 0.2537484E-01 0.1023302E+00 0.1503330E-01 0.1475530E+01 -0.7157193E+01 0.2334634E-01 -0.2111013E-01 0.2236212E-02
75 0.558478 -1.772936 -0.036967 0.7423505E-02 0.3066179E-01 0.7121127E-03 0.6348884E+00 -0.1389217E+01 0.5921415E-02 -0.4177383E-02 0.1744032E-02
78 0.356460 -1.587111 -2.162545 0.2405992E-01 0.9509514E-01 0.1139739E-01 0.1453043E+01 -0.2892917E+01 0.2160658E-01 -0.1943938E-01 0.2167204E-02
82 1.450340 -1.477220 -2.845685 0.1186651E-01 0.5549938E-01 0.1957909E-02 0.7665310E+00 -0.1223606E+01 0.1102248E-01 -0.8170115E-02 0.2852365E-02
83 1.383769 -1.535741 1.634683 0.2133532E-01 0.8176248E-01 0.9243716E-02 0.1383219E+01 -0.4740907E+01 0.1833939E-01 -0.1623816E-01 0.2101231E-02
85 1.141313 -0.370980 2.342267 0.2209915E-01 0.8633037E-01 0.1040735E-01 0.1389128E+01 -0.5251911E+01 0.1938523E-01 -0.1718786E-01 0.2197367E-02
88 1.501842 1.365509 -2.172745 0.4760248E-02 0.1938092E-01 0.4450985E-03 0.4789476E+00 -0.3709449E+01 0.3616922E-02 -0.2388614E-02 0.1228308E-02
90 1.481589 1.459662 2.094319 0.4722425E-02 0.1926884E-01 0.4555521E-03 0.4753711E+00 -0.5816947E+01 0.3593134E-02 -0.2369058E-02 0.1224076E-02
92 1.474959 0.697443 -0.901305 0.6395352E-02 0.2546755E-01 0.4985138E-03 0.5962112E+00 -0.1403968E+01 0.4877259E-02 -0.3387632E-02 0.1489627E-02
93 1.456073 0.668670 0.870785 0.6873619E-02 0.2799847E-01 0.5955783E-03 0.6115818E+00 -0.1393061E+01 0.5379885E-02 -0.3760152E-02 0.1619733E-02
94 3.011276 0.590889 -0.043551 0.1257931E-01 0.6238200E-01 0.2628654E-02 0.7515915E+00 -0.1270589E+01 0.1235057E-01 -0.9105649E-02 0.3244926E-02
96 0.622369 3.450229 0.000510 0.1260597E-01 0.5963460E-01 0.2133084E-02 0.7889970E+00 -0.1170939E+01 0.1189958E-01 -0.8890509E-02 0.3009070E-02
100 1.458708 -0.445253 -2.114631 0.2100797E-01 0.7996378E-01 0.8407433E-02 0.1378352E+01 -0.3552924E+01 0.1791972E-01 -0.1584850E-01 0.2071222E-02
106 -1.202215 -1.740522 -0.069786 0.3861576E-02 0.1498252E-01 0.1805206E-03 0.4371555E+00 -0.1223754E+01 0.2769990E-02 -0.1794351E-02 0.9756396E-03
108 0.102900 0.938058 1.573497 0.8719453E-02 0.3631877E-01 0.1014285E-02 0.7008592E+00 -0.1404069E+01 0.7113725E-02 -0.5147759E-02 0.1965966E-02
109 2.080236 -2.079768 -0.084047 0.4605045E-02 0.1911041E-01 0.4262700E-03 0.4596206E+00 -0.3373052E+01 0.3551049E-02 -0.2324496E-02 0.1226554E-02
110 1.006460 2.461509 0.550966 0.2465098E-01 0.9675289E-01 0.1202028E-01 0.1487098E+01 -0.3040162E+01 0.2212053E-01 -0.2005283E-01 0.2067697E-02
115 -0.316049 2.727335 0.019886 0.2558592E-01 0.9682132E-01 0.1284161E-01 0.1581165E+01 -0.3965350E+01 0.2251566E-01 -0.2082598E-01 0.1689672E-02
116 1.544533 -1.349704 -1.664050 0.1809143E-01 0.6731626E-01 0.5981854E-02 0.1276286E+01 -0.3776962E+01 0.1479916E-01 -0.1276925E-01 0.2029906E-02
117 -1.788617 2.451515 0.009460 0.7536790E-02 0.3268633E-01 0.9079371E-03 0.6107887E+00 -0.1486532E+01 0.6279574E-02 -0.4387565E-02 0.1892009E-02
118 0.080222 0.969621 -1.533908 0.9414195E-02 0.3955274E-01 0.1205917E-02 0.7312658E+00 -0.1406474E+01 0.7797271E-02 -0.5706358E-02 0.2090913E-02
126 1.007011 2.456111 -0.540414 0.2459660E-01 0.9625041E-01 0.1184130E-01 0.1489369E+01 -0.2971981E+01 0.2201475E-01 -0.1996690E-01 0.2047851E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -1.676879 -0.000039 -1.617935 0.6470118E-02 0.2472024E-01 0.8789981E-03 0.6262497E+00 0.6492535E+00 0.4765083E-02 -0.3350107E-02 0.1414976E-02
52 -1.697190 0.091423 1.656313 0.6217931E-02 0.2335006E-01 0.7559019E-03 0.6204904E+00 0.2060574E+01 0.4495363E-02 -0.3153212E-02 0.1342151E-02
53 0.134929 -0.367724 -2.352786 0.4980287E-01 0.1925605E+00 0.9758483E-01 0.2412515E+01 0.1482031E-01 0.5144987E-01 -0.5475962E-01 -0.3309751E-02
54 -1.082022 -0.201455 -3.332268 0.2312355E+00 0.8951708E+00 0.2992671E+01 0.6706016E+01 0.1621040E-01 0.3993214E+00 -0.5748501E+00 -0.1755287E+00
59 -1.038048 -0.148405 3.390153 0.2293045E+00 0.8884987E+00 0.2937288E+01 0.6662603E+01 0.1757462E-01 0.3947379E+00 -0.5673511E+00 -0.1726132E+00
60 0.021865 -1.159504 -3.459880 0.1254130E+00 0.4873034E+00 0.8102420E+00 0.4443429E+01 0.2330169E-01 0.1714380E+00 -0.2210501E+00 -0.4961213E-01
70 -0.133568 -0.010926 -4.464477 0.2308074E+00 0.8584353E+00 0.2891171E+01 0.6971430E+01 0.1880463E-01 0.3924276E+00 -0.5702464E+00 -0.1778188E+00
71 -1.957021 0.899352 0.729143 0.4361927E-01 0.1168899E+00 0.7454292E-01 0.3186399E+01 0.3915624E-02 0.3500073E-01 -0.4077898E-01 -0.5778251E-02
72 -0.087761 0.023972 4.528111 0.2321298E+00 0.8521373E+00 0.2897318E+01 0.7090143E+01 0.1748816E-01 0.3937635E+00 -0.5744927E+00 -0.1807292E+00
74 0.036007 -1.126642 3.503608 0.1328514E+00 0.5176698E+00 0.9182812E+00 0.4604373E+01 0.2683514E-01 0.1855926E+00 -0.2417679E+00 -0.5617521E-01
76 -0.019360 0.636980 0.001899 0.1844667E+00 0.5465875E+00 0.1576751E+01 0.7536163E+01 0.2248586E-02 0.2627301E+00 -0.3888133E+00 -0.1260832E+00
77 0.164299 -0.369876 2.377408 0.4064055E-01 0.1539733E+00 0.5859662E-01 0.2149977E+01 0.1254320E-01 0.3945551E-01 -0.4041769E-01 -0.9621845E-03
79 0.053499 -0.244822 -0.522568 0.1951928E+00 0.6432474E+00 0.1972734E+01 0.7036254E+01 0.2048438E-01 0.2957934E+00 -0.4307750E+00 -0.1349816E+00
80 0.059554 -0.257421 0.504751 0.1922316E+00 0.6124837E+00 0.1855316E+01 0.7203771E+01 0.1074669E-01 0.2859220E+00 -0.4187230E+00 -0.1328010E+00
81 0.522143 -1.840880 -1.558177 0.3132062E-01 0.1253870E+00 0.3415710E-01 0.1710322E+01 0.5212782E-01 0.2983333E-01 -0.2831993E-01 0.1513409E-02
84 -0.827810 0.017685 0.000767 0.2162485E+00 0.8560728E+00 0.2836289E+01 0.6271303E+01 0.1006875E-01 0.3663743E+00 -0.5187304E+00 -0.1523561E+00
86 2.471835 -0.341613 -2.699479 0.1723959E+00 0.6707332E+00 0.1589116E+01 0.5486244E+01 0.5623370E-01 0.2651141E+00 -0.3625449E+00 -0.9743082E-01
91 1.355822 2.028698 0.006830 0.3716244E-01 0.1494091E+00 0.5181467E-01 0.1908724E+01 0.1512303E-01 0.3678405E-01 -0.3621582E-01 0.5682284E-03
95 1.890593 3.044882 -0.703571 0.1166658E+00 0.4603086E+00 0.6836898E+00 0.4170005E+01 0.3919258E-01 0.1566968E+00 -0.1983165E+00 -0.4161967E-01
97 3.108406 -0.761584 0.871296 0.1367688E+00 0.5762643E+00 0.1047844E+01 0.4341470E+01 0.1441584E-01 0.2002871E+00 -0.2565082E+00 -0.5622106E-01
98 3.132693 -0.719941 -0.919799 0.1308756E+00 0.5540613E+00 0.9410140E+00 0.4195851E+01 0.9337775E-02 0.1892085E+00 -0.2399017E+00 -0.5069317E-01
99 2.944143 0.371441 1.566680 0.1105091E+00 0.4603524E+00 0.6520944E+00 0.3809368E+01 0.1728957E-01 0.1497942E+00 -0.1845003E+00 -0.3470612E-01
101 2.984359 0.431238 -1.614968 0.1174706E+00 0.4837021E+00 0.7281400E+00 0.4014059E+01 0.1449114E-01 0.1615174E+00 -0.2021092E+00 -0.4059185E-01
102 2.445464 -0.352823 2.678056 0.1789028E+00 0.6992532E+00 0.1746853E+01 0.5597669E+01 0.3983869E-01 0.2796334E+00 -0.3844534E+00 -0.1048201E+00
103 3.860279 -0.699802 2.222774 0.2368676E+00 0.8517384E+00 0.2976263E+01 0.7336403E+01 0.4771929E-02 0.4023187E+00 -0.5917029E+00 -0.1893841E+00
104 -1.322912 -3.062068 0.182956 0.5010392E-01 0.1298065E+00 0.1045042E+00 0.3614955E+01 0.8254047E-02 0.4118628E-01 -0.4992094E-01 -0.8734654E-02
105 -1.335096 -3.067752 -0.585981 0.3038931E+00 -0.1478881E+01 0.5031850E+01 -0.6400508E+01 0.5966684E-02 0.1479194E+00 -0.6655592E+00 -0.5176398E+00
111 1.679167 -0.648190 1.555178 0.2968423E-01 0.1098439E+00 0.2588351E-01 0.1785310E+01 0.6177208E-01 0.2647837E-01 -0.2549577E-01 0.9826003E-03
114 1.701309 -0.593059 -1.602278 0.2402327E-01 0.9329050E-01 0.1694470E-01 0.1477393E+01 0.1876671E+00 0.2129119E-01 -0.1925977E-01 0.2031430E-02
119 -1.941740 0.963128 2.342279 0.9851246E-02 0.3959401E-01 0.2769198E-02 0.7878961E+00 0.2308550E+00 0.7898834E-02 -0.5899165E-02 0.1999669E-02
120 -1.366701 2.608127 -1.594846 0.1496785E+00 0.5725504E+00 0.1173782E+01 0.5078455E+01 0.9644921E-01 0.2165780E+00 -0.2900185E+00 -0.7344044E-01
122 -1.354218 2.613866 1.617136 0.1503947E+00 0.5746900E+00 0.1185670E+01 0.5099961E+01 0.9797289E-01 0.2179024E+00 -0.2921322E+00 -0.7422986E-01
123 -0.120530 2.290418 -0.827952 0.4423868E-01 0.1692256E+00 0.7091081E-01 0.2253291E+01 0.1731786E-01 0.4409238E-01 -0.4587835E-01 -0.1785970E-02
124 -0.114098 2.291230 0.851236 0.4443972E-01 0.1702180E+00 0.7191626E-01 0.2257147E+01 0.1778371E-01 0.4437829E-01 -0.4620209E-01 -0.1823795E-02
125 -0.207869 2.357706 -2.342777 0.1396452E+00 0.5807824E+00 0.1081316E+01 0.4459742E+01 0.1338895E-01 0.2047195E+00 -0.2642435E+00 -0.5952394E-01
127 0.384253 -2.549915 -2.688627 0.1417550E+00 0.5673028E+00 0.1064502E+01 0.4681254E+01 0.6444184E-01 0.2052042E+00 -0.2685826E+00 -0.6337846E-01
128 2.712055 -1.530252 -1.991475 0.1373515E+00 0.5390278E+00 0.9788674E+00 0.4674385E+01 0.3625310E-01 0.1948223E+00 -0.2548876E+00 -0.6006533E-01
129 2.737980 1.907245 -0.709371 0.1480851E+00 0.6151447E+00 0.1209521E+01 0.4643243E+01 0.2854364E-01 0.2215352E+00 -0.2892842E+00 -0.6774903E-01
130 -1.955950 0.922099 -2.302633 0.9309032E-02 0.3733393E-01 0.2408176E-02 0.7603560E+00 0.2222987E+00 0.7405116E-02 -0.5476750E-02 0.1928366E-02
131 -1.965501 0.896985 -0.703893 0.4448511E-01 0.1183236E+00 0.7768672E-01 0.3252616E+01 0.5963174E-02 0.3575650E-01 -0.4193208E-01 -0.6175586E-02
132 -0.673252 3.559541 -0.786997 0.1422611E+00 0.5581454E+00 0.1065165E+01 0.4786404E+01 0.3666210E-01 0.2043371E+00 -0.2691379E+00 -0.6480077E-01
133 -0.050758 0.847682 -3.193512 0.1404878E+00 0.5809272E+00 0.1096728E+01 0.4503560E+01 0.6346938E-02 0.2058312E+00 -0.2664306E+00 -0.6059942E-01
134 -0.014640 0.877229 3.238805 0.1332533E+00 0.5513285E+00 0.9787928E+00 0.4345097E+01 0.2657936E-02 0.1917037E+00 -0.2455753E+00 -0.5387161E-01
135 1.894778 3.054383 0.701675 0.1191127E+00 0.4717922E+00 0.7182860E+00 0.4211719E+01 0.4507241E-01 0.1614260E+00 -0.2049040E+00 -0.4347799E-01
136 3.244123 3.137276 0.009472 0.2282504E+00 0.8215716E+00 0.2750158E+01 0.7150237E+01 0.1777585E-02 0.3816966E+00 -0.5580003E+00 -0.1763037E+00
137 3.900542 -0.616272 -2.255939 0.2272678E+00 0.7995076E+00 0.2675008E+01 0.7294917E+01 0.8723862E-02 0.3762655E+00 -0.5526541E+00 -0.1763886E+00
138 -0.346687 -3.115736 -1.582031 0.1377937E+00 0.5091050E+00 0.9388412E+00 0.4975705E+01 0.1110596E+00 0.1903990E+00 -0.2535218E+00 -0.6312275E-01
139 -0.502258 -3.068010 1.542992 0.2128189E+00 0.8167731E+00 0.2489059E+01 0.6400229E+01 0.2115486E-01 0.3539428E+00 -0.5036923E+00 -0.1497495E+00
140 0.423020 -1.830136 1.520153 0.3964668E-01 0.1521958E+00 0.5582670E-01 0.2087157E+01 0.1040145E-01 0.3860167E-01 -0.3915438E-01 -0.5527067E-03
141 1.586929 -2.717999 -1.969593 0.1263343E+00 0.5113666E+00 0.8331873E+00 0.4286305E+01 0.3992048E-01 0.1765558E+00 -0.2252700E+00 -0.4871417E-01
142 1.452990 -2.704225 1.937232 0.9682025E-01 0.3906753E+00 0.4646526E+00 0.3600871E+01 0.2897215E-02 0.1237280E+00 -0.1497872E+00 -0.2605919E-01
143 0.541117 -3.926520 2.213124 0.2341228E+00 0.8575776E+00 0.2945253E+01 0.7146266E+01 0.1160321E-01 0.3982828E+00 -0.5821713E+00 -0.1838884E+00
144 0.500941 3.304650 -1.504280 0.1517945E+00 0.5996884E+00 0.1234716E+01 0.4963416E+01 0.3944054E-01 0.2239690E+00 -0.2980160E+00 -0.7404693E-01
145 0.511615 3.313761 1.510477 0.1499147E+00 0.5916761E+00 0.1201192E+01 0.4927230E+01 0.3701475E-01 0.2200845E+00 -0.2922500E+00 -0.7216551E-01
146 -0.721554 3.810290 -2.291583 0.2403847E+00 0.8875360E+00 0.3132805E+01 0.7215591E+01 0.3033581E-02 0.4147600E+00 -0.6076360E+00 -0.1928760E+00
147 -0.707531 3.820694 2.305047 0.2403744E+00 0.8876834E+00 0.3133562E+01 0.7213876E+01 0.3772605E-02 0.4147655E+00 -0.6076101E+00 -0.1928446E+00
148 -0.188232 2.376190 2.369685 0.1472610E+00 0.6144751E+00 0.1216529E+01 0.4605272E+01 0.1556012E-01 0.2203219E+00 -0.2870250E+00 -0.6670312E-01
149 -0.666068 3.559147 0.802751 0.1357698E+00 0.5344818E+00 0.9636805E+00 0.4624010E+01 0.3342722E-01 0.1920574E+00 -0.2504943E+00 -0.5843690E-01
150 2.724693 1.881677 0.678566 0.1577132E+00 0.6601584E+00 0.1393971E+01 0.4805571E+01 0.3869376E-01 0.2422113E+00 -0.3193831E+00 -0.7717173E-01
151 0.978142 -0.136362 -3.441785 0.8184653E-01 0.3305006E+00 0.3210444E+00 0.3216928E+01 0.3354619E-02 0.9938329E-01 -0.1161414E+00 -0.1675814E-01
152 2.652006 -1.589454 1.961856 0.1758772E+00 0.6886242E+00 0.1689411E+01 0.5524762E+01 0.4498342E-01 0.2732909E+00 -0.3744258E+00 -0.1011349E+00
153 1.003918 -0.100472 3.458602 0.8904627E-01 0.3612199E+00 0.3875369E+00 0.3387409E+01 0.2210726E-02 0.1111866E+00 -0.1320683E+00 -0.2088166E-01
154 0.717098 -3.206633 0.857806 0.1321872E+00 0.5431097E+00 0.9561514E+00 0.4352188E+01 0.1555026E-01 0.1890064E+00 -0.2422354E+00 -0.5322901E-01
155 0.277409 -2.505352 2.695065 0.1458440E+00 0.5776431E+00 0.1137567E+01 0.4820603E+01 0.4598176E-01 0.2122983E+00 -0.2801859E+00 -0.6788757E-01
156 0.752609 -3.953008 -2.238567 0.2281513E+00 0.8130400E+00 0.2725112E+01 0.7220040E+01 0.1165537E-02 0.3800975E+00 -0.5569350E+00 -0.1768375E+00
157 0.807831 -3.225000 -0.885911 0.1384540E+00 0.5750851E+00 0.1045237E+01 0.4440075E+01 0.1936936E-01 0.2022401E+00 -0.2607088E+00 -0.5846878E-01
158 -2.136681 1.508680 -1.166204 0.3068993E+00 -0.1541381E+01 0.5232195E+01 -0.6242562E+01 0.6457722E-03 0.1440268E+00 -0.6733989E+00 -0.5293721E+00
159 -2.123732 1.513683 1.195305 0.3071201E+00 -0.1544965E+01 0.5243949E+01 -0.6235551E+01 0.7386387E-03 0.1439104E+00 -0.6740621E+00 -0.5301517E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 1.786578 0.333831 -0.048621 0.4015366E-02 0.1623064E-01 0.1047506E-03 0.4306782E+00 -0.3756186E+00 0.2996364E-02 -0.1935068E-02 0.1061296E-02
61 -1.067142 0.670262 -1.715569 0.4923281E-02 0.1991429E-01 0.1616722E-03 0.4930294E+00 -0.5639350E+00 0.3728145E-02 -0.2477718E-02 0.1250427E-02
66 -1.477253 2.018834 0.009707 0.6889321E-02 0.2988159E-01 0.4271765E-03 0.5752237E+00 -0.6541231E+00 0.5696457E-02 -0.3922516E-02 0.1773941E-02
67 -1.008811 0.681042 1.727341 0.4685539E-02 0.1891843E-01 0.1427322E-03 0.4778894E+00 -0.5447338E+00 0.3529776E-02 -0.2329945E-02 0.1199831E-02
69 -0.933247 -1.767291 -0.062563 0.3842640E-02 0.1531403E-01 0.1519379E-03 0.4242025E+00 -0.8845570E+00 0.2823015E-02 -0.1817523E-02 0.1005492E-02
87 1.179856 1.093344 1.671683 0.3970229E-02 0.1656078E-01 0.1225788E-03 0.4142143E+00 -0.2157803E+00 0.3045951E-02 -0.1951707E-02 0.1094244E-02
89 1.194794 1.113798 -1.651846 0.3969604E-02 0.1643934E-01 0.1229315E-03 0.4171644E+00 -0.2973381E+00 0.3025637E-02 -0.1941438E-02 0.1084199E-02
107 1.579274 -1.621978 -0.044196 0.3754147E-02 0.1544014E-01 0.1038656E-03 0.4047131E+00 -0.2874243E+00 0.2833725E-02 -0.1807414E-02 0.1026311E-02
112 1.235061 -1.301760 2.527296 0.1147806E-01 0.5126664E-01 0.9975637E-03 0.7850414E+00 -0.4514027E+00 0.1022137E-01 -0.7626089E-02 0.2595285E-02
113 1.266038 -1.304591 -2.495778 0.1098094E-01 0.4888407E-01 0.8602422E-03 0.7647359E+00 -0.4068841E+00 0.9704987E-02 -0.7188956E-02 0.2516031E-02
121 0.569994 3.155788 0.002912 0.1227301E-01 0.5615690E-01 0.1248993E-02 0.8013003E+00 -0.6459873E+00 0.1123442E-01 -0.8429620E-02 0.2804802E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 81 1 13 2.547848 2.548805 29
2 157 1 24 1.921368 1.922117 23
3 138 1 26 1.943258 1.944328 23
4 141 1 33 1.965468 1.966218 25
5 127 1 39 1.920227 1.921023 23
6 156 1 41 1.736159 1.736174 22
7 70 2 5 1.758242 1.758261 23
8 124 3 15 2.429301 2.430511 27
9 122 3 23 1.928400 1.929713 25
10 148 3 25 1.920418 1.920892 23
11 149 3 34 1.963818 1.964350 23
12 145 3 40 1.924334 1.924848 23
13 147 3 43 1.742240 1.742246 21
14 111 4 16 2.601549 2.602628 29
15 97 4 22 1.949161 1.949647 24
16 99 4 27 2.033690 2.034082 25
17 152 4 35 1.860527 1.860894 22
18 102 4 38 1.855142 1.855558 22
19 103 4 44 1.748766 1.748777 21
20 53 5 13 2.373566 2.374889 27
21 133 5 18 1.938458 1.938815 25
22 54 5 28 1.756727 1.756761 23
23 151 5 29 2.167119 2.167633 25
24 60 5 39 1.994964 1.995550 24
25 136 6 8 1.735797 1.735810 21
26 91 6 15 2.476108 2.477256 29
27 129 6 20 1.895417 1.896000 27
28 150 6 27 1.869233 1.869798 23
29 95 6 31 2.001512 2.002384 26
30 135 6 40 1.992499 1.993277 23
31 72 7 9 1.756197 1.756225 23
32 77 7 16 2.461983 2.463155 29
33 59 7 19 1.760215 1.760263 23
34 134 7 25 1.959003 1.959303 23
35 74 7 32 1.970805 1.971373 23
36 153 7 38 2.132210 2.132752 25
37 140 10 16 2.469251 2.470306 29
38 139 10 17 1.790202 1.790306 22
39 154 10 24 1.964658 1.965007 23
40 155 10 32 1.932564 1.933130 23
41 142 10 35 2.097376 2.097920 28
42 143 10 37 1.752951 1.752975 22
43 114 11 13 2.673934 2.674981 33
44 101 11 20 1.987648 1.988292 23
45 98 11 22 1.943046 1.943675 25
46 86 11 29 1.845238 1.845824 23
47 128 11 33 1.933698 1.934303 26
48 137 11 42 1.738139 1.738152 21
49 123 12 15 2.432085 2.433296 27
50 125 12 18 1.941517 1.941975 23
51 120 12 21 1.930332 1.931669 27
52 146 12 30 1.742228 1.742231 20
53 144 12 31 1.919423 1.919935 23
54 132 12 34 1.945469 1.946012 25
55 79 13 36 1.574575 1.574605 22
56 52 14 19 3.226013 3.259117 35
57 49 14 28 3.199086 3.226619 35
58 84 14 36 1.529673 1.529750 22
59 71 14 45 1.736917 1.743246 24
60 131 14 46 1.729143 1.735291 23
61 76 15 36 1.601612 1.601627 21
62 80 16 36 1.581984 1.581992 22
63 104 17 47 1.659198 1.661689 25
64 119 19 23 2.942987 2.953223 33
65 130 21 28 2.976220 2.988779 33
66 158 21 46 1.007787 1.007863 18
67 159 23 45 1.007485 1.007566 19
68 105 26 47 1.012123 1.012201 19

Timing

Factor
Cpu 33883.40
System 367.31
Elapsed 35379.21


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