GENERAL INFO

Title: /AsMoW As01Mo05W04O31-0H-iso-163873
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115652
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo5O31W4
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 1.00
System 0.05
Elapsed 1.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.05
System 0.06
Elapsed 1.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.13

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.02
Elapsed 0.97

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -278.5321 eV
Kinetic Energy 323.1633 eV
Coulomb (Steric+OrbInt) Energy -101.8520 eV
XC Energy -276.8274 eV
Solvation -11.5013 eV
Total Bonding Energy -345.5495 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062688
Orthogonalized Fragments: 0.00045066866526
SCF: 0.00023740992592

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
1.33003240 -2.01630456 -10.44785605 10.72344004

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.92295198 -4.11993376 -2.43908035 -11.34607578 1.86478782 26.26902776

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.830319 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.327 40.282 193.427 282.037
Internal Energy (kcal.mol-1): 0.889 0.889 95.420 97.198
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 170.432 176.394
G (kJ.mol-1 // kcal.mol-1) -33283.1 // -7954.9

QTAIM

Geometry in the CP search

Atom x y z
Mo -0.856108 -3.576469 0.513546
Mo -2.158865 0.234302 3.012295
Mo 2.316583 -2.498197 -0.342211
Mo 1.292602 1.753826 3.021815
Mo 0.887708 -2.000186 3.013732
O 3.660432 -3.574530 -0.162490
O 1.777934 2.318581 4.575282
O -3.584036 3.935990 0.278653
O 0.466413 -1.506021 0.514348
O 0.040178 -0.030286 -1.917611
O 1.098547 1.159512 0.479459
O -1.527952 0.380254 0.467880
O -3.022878 -0.786942 -2.010396
O 3.121088 -0.717948 0.045949
O 1.106571 -2.696342 4.576801
O 1.509390 -0.275023 3.198606
O -2.897304 0.370192 4.563348
O -0.999076 -1.173287 3.183749
O 0.847782 3.035228 -2.011302
O -2.210547 -2.332047 0.102937
O -0.915346 3.081686 0.085467
O 1.246423 5.005700 -0.159779
O -0.513295 1.443129 3.198164
O 2.197094 -2.267372 -2.048319
O 2.162860 -2.749080 1.996779
O 5.204781 1.144631 0.286707
O 3.260722 1.352439 2.258861
O -3.764671 1.217481 -0.302922
O -0.447021 -3.513738 2.268999
O 2.943614 2.672467 -0.294229
O -3.436940 -0.489533 1.953520
O -4.953148 -1.414456 -0.181039
O -2.800424 2.150203 2.254404
O 0.783719 -3.865777 -0.324747
O 1.290123 3.227316 1.972699
O -1.654044 -5.088944 0.312207
W 1.014119 3.285333 -0.299659
W -2.652260 2.494393 0.492342
W -3.341694 -0.763588 -0.301101
W 3.488781 1.065023 0.492627
As 0.018343 -0.007817 -0.277971

Total CPs

Type CP Number
3,-3 41
3,-1 58
3,+1 22
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 -0.856108 -3.576469 0.513546 0.1240651E+06
2 -2.158865 0.234302 3.012295 0.1240647E+06
3 2.316583 -2.498197 -0.342211 0.1240644E+06
4 1.292602 1.753826 3.021815 0.1240647E+06
5 0.887708 -2.000186 3.013732 0.1240647E+06
6 3.660432 -3.574530 -0.162490 0.3194953E+03
7 1.777934 2.318581 4.575282 0.3195023E+03
8 -3.584036 3.935990 0.278653 0.3193807E+03
9 0.466413 -1.506021 0.514348 0.3190475E+03
10 0.040178 -0.030286 -1.917611 0.3193794E+03
11 1.098547 1.159512 0.479459 0.3190093E+03
12 -1.527952 0.380254 0.467880 0.3190109E+03
13 -3.022878 -0.786942 -2.010396 0.3193686E+03
14 3.121088 -0.717948 0.045949 0.3188303E+03
15 1.106571 -2.696342 4.576801 0.3194935E+03
16 1.509390 -0.275023 3.198606 0.3190300E+03
17 -2.897304 0.370192 4.563348 0.3194998E+03
18 -0.999076 -1.173287 3.183749 0.3190506E+03
19 0.847782 3.035228 -2.011302 0.3193701E+03
20 -2.210547 -2.332047 0.102937 0.3188444E+03
21 -0.915346 3.081686 0.085467 0.3187663E+03
22 1.246423 5.005700 -0.159779 0.3193370E+03
23 -0.513295 1.443129 3.198164 0.3190353E+03
24 2.197094 -2.267372 -2.048319 0.3195327E+03
25 2.162860 -2.749080 1.996779 0.3192678E+03
26 5.204781 1.144631 0.286707 0.3193798E+03
27 3.260722 1.352439 2.258861 0.3191124E+03
28 -3.764671 1.217481 -0.302922 0.3189698E+03
29 -0.447021 -3.513738 2.268999 0.3192061E+03
30 2.943614 2.672467 -0.294229 0.3189700E+03
31 -3.436940 -0.489533 1.953520 0.3192020E+03
32 -4.953148 -1.414456 -0.181039 0.3193357E+03
33 -2.800424 2.150203 2.254404 0.3191189E+03
34 0.783719 -3.865777 -0.324747 0.3191053E+03
35 1.290123 3.227316 1.972699 0.3192119E+03
36 -1.654044 -5.088944 0.312207 0.3195168E+03
37 1.014119 3.285333 -0.299659 0.4361414E+07
38 -2.652260 2.494393 0.492342 0.4361415E+07
39 -3.341694 -0.763588 -0.301101 0.4361414E+07
40 3.488781 1.065023 0.492627 0.4361415E+07
41 0.018343 -0.007817 -0.277971 0.4276110E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -1.524078 -0.404270 -1.658850 0.7091237E-02 0.2535499E-01 0.1014127E-02 0.7113551E+00 0.2493116E+01 0.4977348E-02 -0.3615949E-02 0.1361399E-02
43 -4.214087 -1.114372 -0.233743 0.2412190E+00 0.8961321E+00 0.3170065E+01 0.7187763E+01 0.2752644E-01 0.4177381E+00 -0.6114431E+00 -0.1937050E+00
46 -3.371354 -0.612131 0.877226 0.6342920E-01 0.2492026E+00 0.1746309E+00 0.2789605E+01 0.1618770E-01 0.7049946E-01 -0.7869828E-01 -0.8198819E-02
49 -3.544063 0.284611 -0.287646 0.1157635E+00 0.4445832E+00 0.6736273E+00 0.4261993E+01 0.2590993E-01 0.1530476E+00 -0.1949495E+00 -0.4190184E-01
50 -3.233587 1.799520 0.068392 0.1716124E+00 0.6580232E+00 0.1577264E+01 0.5549914E+01 0.6239393E-01 0.2618360E+00 -0.3591662E+00 -0.9733022E-01
51 -3.169167 -0.775094 -1.225512 0.2426655E+00 0.9215086E+00 0.3268997E+01 0.7059821E+01 0.1751639E-01 0.4246550E+00 -0.6189329E+00 -0.1942779E+00
52 -2.733942 -1.587490 -0.082651 0.1253898E+00 0.5323707E+00 0.8850907E+00 0.4066021E+01 0.2362364E-01 0.1789214E+00 -0.2247501E+00 -0.4582871E-01
55 -2.830266 -0.143790 2.433200 0.1891771E+00 0.7021445E+00 0.1871985E+01 0.6118351E+01 0.5318642E-01 0.2960227E+00 -0.4165092E+00 -0.1204866E+00
57 -2.728468 2.299476 1.438831 0.2054378E+00 0.7599514E+00 0.2264734E+01 0.6485766E+01 0.5580591E-01 0.3320280E+00 -0.4740682E+00 -0.1420402E+00
58 -2.050201 1.407706 0.459282 0.4801669E-01 0.1874446E+00 0.8738866E-01 0.2331993E+01 0.4817938E-01 0.4945408E-01 -0.5204701E-01 -0.2592927E-02
59 -3.156750 3.274478 0.375953 0.2486175E+00 0.9188492E+00 0.3362575E+01 0.7372051E+01 0.3639174E-02 0.4353833E+00 -0.6410543E+00 -0.2056710E+00
61 -2.383833 -0.184501 0.083966 0.6426171E-01 0.2464800E+00 0.1729986E+00 0.2882385E+01 0.2033264E-01 0.7068208E-01 -0.7974418E-01 -0.9062095E-02
62 -2.478648 1.226462 2.592505 0.7812620E-01 0.3094805E+00 0.2834862E+00 0.3179126E+01 0.1987531E-01 0.9257497E-01 -0.1077798E+00 -0.1520485E-01
64 -1.850443 0.296990 1.698166 0.2720995E-01 0.1059719E+00 0.2221725E-01 0.1600670E+01 0.3594794E+00 0.2472974E-01 -0.2296650E-01 0.1763238E-02
66 -1.721166 2.798989 0.273959 0.1611682E+00 0.6907209E+00 0.1510765E+01 0.4761853E+01 0.2651861E-01 0.2521665E+00 -0.3316527E+00 -0.7948624E-01
68 -1.528742 -0.502656 3.095546 0.1727977E+00 0.7054880E+00 0.1669854E+01 0.5236249E+01 0.2851223E-01 0.2715026E+00 -0.3666332E+00 -0.9513062E-01
70 -0.189331 -2.498304 0.491412 0.3962874E-01 0.1591656E+00 0.5873614E-01 0.1994257E+01 0.7336976E-01 0.3975331E-01 -0.3971522E-01 0.3808750E-04
71 -1.282795 -4.385384 0.404883 0.2364846E+00 0.8567877E+00 0.2975072E+01 0.7273521E+01 0.2993479E-02 0.4024589E+00 -0.5907209E+00 -0.1882620E+00
72 -1.566076 -2.911527 0.295376 0.1487678E+00 0.6360110E+00 0.1250047E+01 0.4525468E+01 0.2384254E-01 0.2259288E+00 -0.2928549E+00 -0.6692606E-01
76 -0.724942 0.180569 0.077791 0.1615344E+00 0.3944186E+00 0.8917085E+00 0.8370746E+01 0.1104913E-01 0.2033022E+00 -0.3079997E+00 -0.1046975E+00
79 -1.291214 0.863601 3.098934 0.9989822E-01 0.4176577E+00 0.5191731E+00 0.3548588E+01 0.3016313E-01 0.1313636E+00 -0.1583127E+00 -0.2694916E-01
80 -0.630633 -3.533765 1.445290 0.1913248E+00 0.7045380E+00 0.1919385E+01 0.6213373E+01 0.5682252E-01 0.2998212E+00 -0.4235079E+00 -0.1236867E+00
81 0.017075 -3.711759 0.071389 0.1644348E+00 0.6184521E+00 0.1402258E+01 0.5499165E+01 0.6041242E-01 0.2447824E+00 -0.3349519E+00 -0.9016941E-01
83 0.189661 -2.774090 2.602487 0.7949965E-01 0.3137943E+00 0.2950943E+00 0.3227826E+01 0.1950250E-01 0.9450211E-01 -0.1105556E+00 -0.1605354E-01
84 0.233432 -0.728649 0.101195 0.1644694E+00 0.4029075E+00 0.9298306E+00 0.8444031E+01 0.1251532E-01 0.2089080E+00 -0.3170892E+00 -0.1081812E+00
85 0.028855 -0.018589 -1.078560 0.2107999E+00 0.6123387E+00 0.1775361E+01 0.8402438E+01 0.4255991E-03 0.3164372E+00 -0.4797897E+00 -0.1633525E+00
86 0.679584 -1.741063 1.725072 0.2951061E-01 0.1162796E+00 0.2811490E-01 0.1670090E+01 0.2426613E+00 0.2747149E-01 -0.2587308E-01 0.1598406E-02
87 1.135638 -1.172625 -1.728260 0.7541157E-02 0.2749525E-01 0.1269421E-02 0.7268066E+00 0.1179599E+01 0.5415196E-02 -0.3956581E-02 0.1458615E-02
88 0.458854 1.531700 -1.627234 0.6961688E-02 0.2465777E-01 0.9298643E-03 0.7093333E+00 0.4118014E+01 0.4838402E-02 -0.3512362E-02 0.1326040E-02
89 0.538616 0.552876 0.082971 0.1610200E+00 0.3933043E+00 0.8862984E+00 0.8349955E+01 0.1061612E-01 0.2023871E+00 -0.3064481E+00 -0.1040610E+00
90 0.336289 1.570881 3.107349 0.1687467E+00 0.6904244E+00 0.1589391E+01 0.5143068E+01 0.2894953E-01 0.2630249E+00 -0.3534437E+00 -0.9041879E-01
91 1.189778 1.468758 1.708473 0.2761805E-01 0.1081390E+00 0.2309220E-01 0.1608000E+01 0.3680479E+00 0.2526847E-01 -0.2350220E-01 0.1766271E-02
94 -0.005400 3.166156 -0.091333 0.1245385E+00 0.5313665E+00 0.8784316E+00 0.4027709E+01 0.2355280E-01 0.1777357E+00 -0.2226297E+00 -0.4489403E-01
98 1.037653 2.174182 0.090639 0.6617993E-01 0.2541634E+00 0.1854512E+00 0.2935693E+01 0.2114810E-01 0.7344998E-01 -0.8335910E-01 -0.9909123E-02
100 1.557883 -2.396158 2.458027 0.1976076E+00 0.7247805E+00 0.2041405E+01 0.6374007E+01 0.5258071E-01 0.3132866E+00 -0.4453781E+00 -0.1320915E+00
101 -0.099553 -1.560433 3.092959 0.9576256E-01 0.4021862E+00 0.4758113E+00 0.3434358E+01 0.2837743E-01 0.1245832E+00 -0.1486198E+00 -0.2403662E-01
102 1.363752 -1.963878 0.086142 0.6328166E-01 0.2398453E+00 0.1667580E+00 0.2887210E+01 0.2092418E-01 0.6882772E-01 -0.7769410E-01 -0.8866381E-02
104 1.004835 -2.373743 3.849928 0.2352133E+00 0.8301011E+00 0.2886322E+01 0.7440213E+01 0.7295130E-02 0.3956889E+00 -0.5838525E+00 -0.1881636E+00
105 1.293049 2.527052 2.447741 0.1900945E+00 0.7060387E+00 0.1892237E+01 0.6133863E+01 0.5459979E-01 0.2981208E+00 -0.4197319E+00 -0.1216111E+00
106 1.155590 3.233633 0.886882 0.6104826E-01 0.2381901E+00 0.1587880E+00 0.2738283E+01 0.2010286E-01 0.6687467E-01 -0.7420182E-01 -0.7327151E-02
107 0.925011 3.149572 -1.225519 0.2434137E+00 0.9217044E+00 0.3283163E+01 0.7094632E+01 0.1835732E-01 0.4260821E+00 -0.6217381E+00 -0.1956560E+00
108 2.024257 2.942250 -0.282412 0.1160916E+00 0.4462926E+00 0.6786257E+00 0.4265742E+01 0.2724991E-01 0.1537058E+00 -0.1958385E+00 -0.4213266E-01
109 1.141286 4.215941 -0.221370 0.2415256E+00 0.8973146E+00 0.3178376E+01 0.7193504E+01 0.2884260E-01 0.4185040E+00 -0.6126793E+00 -0.1941753E+00
110 1.201183 -1.077737 3.103532 0.1677040E+00 0.6871262E+00 0.1569800E+01 0.5114648E+01 0.2778241E-01 0.2609547E+00 -0.3501279E+00 -0.8917317E-01
112 2.305893 1.535423 2.599623 0.7992448E-01 0.3161498E+00 0.2981920E+00 0.3232362E+01 0.1937529E-01 0.9527125E-01 -0.1115050E+00 -0.1623379E-01
113 1.553055 2.056607 3.853212 0.2367317E+00 0.8294452E+00 0.2911015E+01 0.7526383E+01 0.6559475E-02 0.3983543E+00 -0.5893473E+00 -0.1909930E+00
114 2.727236 -1.558945 -0.134085 0.1136121E+00 0.4829752E+00 0.7064206E+00 0.3802443E+01 0.2556793E-01 0.1570161E+00 -0.1932884E+00 -0.3627230E-01
115 2.248339 1.092884 0.465827 0.4843903E-01 0.1891451E+00 0.8919098E-01 0.2345005E+01 0.4640980E-01 0.5000527E-01 -0.5272427E-01 -0.2718998E-02
116 3.034582 -3.075727 -0.242144 0.2315952E+00 0.8459668E+00 0.2874159E+01 0.7114467E+01 0.2874525E-01 0.3917696E+00 -0.5720475E+00 -0.1802779E+00
117 3.282511 0.113667 0.253579 0.1631627E+00 0.6918476E+00 0.1534552E+01 0.4852560E+01 0.2552883E-01 0.2551926E+00 -0.3374233E+00 -0.8223070E-01
118 4.417413 1.108315 0.380474 0.2483512E+00 0.9189678E+00 0.3358088E+01 0.7357948E+01 0.4492028E-02 0.4348995E+00 -0.6400571E+00 -0.2051576E+00
119 3.355541 1.221417 1.441023 0.2040463E+00 0.7565072E+00 0.2235844E+01 0.6441912E+01 0.5679119E-01 0.3291409E+00 -0.4691550E+00 -0.1400141E+00
120 -2.554871 0.307373 3.842404 0.2364307E+00 0.8282104E+00 0.2901768E+01 0.7521636E+01 0.5964633E-02 0.3975975E+00 -0.5881423E+00 -0.1905449E+00
121 1.400175 0.687923 3.103690 0.1004904E+00 0.4198850E+00 0.5251708E+00 0.3564709E+01 0.3030211E-01 0.1323462E+00 -0.1597211E+00 -0.2737492E-01
122 1.500329 -3.196589 -0.317077 0.1024723E+00 0.3860675E+00 0.5012755E+00 0.4005231E+01 0.2963394E-01 0.1287733E+00 -0.1610297E+00 -0.3225643E-01
123 2.219156 -2.615298 0.872248 0.4945106E-01 0.1953430E+00 0.1008248E+00 0.2350218E+01 0.3271420E-01 0.5168627E-01 -0.5453679E-01 -0.2850523E-02
124 2.251235 -2.375149 -1.254837 0.2340421E+00 0.8732463E+00 0.2986239E+01 0.7014011E+01 0.1742036E-01 0.4007477E+00 -0.5831838E+00 -0.1824361E+00
125 3.180307 1.918930 0.073016 0.1716731E+00 0.6572654E+00 0.1576414E+01 0.5559592E+01 0.6267217E-01 0.2617996E+00 -0.3592828E+00 -0.9748320E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -1.541968 -0.389321 -1.456228 0.7055344E-02 0.2466915E-01 0.7764479E-03 0.7249743E+00 -0.3831977E+01 0.4856713E-02 -0.3546138E-02 0.1310575E-02
47 -0.685432 -0.721260 1.569313 0.5954626E-02 0.2300440E-01 0.3925210E-03 0.5859940E+00 -0.1369905E+01 0.4395751E-02 -0.3040403E-02 0.1355348E-02
53 -1.667317 -1.574558 1.600259 0.3875679E-02 0.1575288E-01 0.2395696E-03 0.4183112E+00 -0.1754299E+01 0.2900048E-02 -0.1861874E-02 0.1038173E-02
54 -2.623637 0.802142 0.092740 0.3230888E-01 0.1336819E+00 0.2626765E-01 0.1689444E+01 -0.9660549E+01 0.3169066E-01 -0.2996083E-01 0.1729822E-02
56 -2.114088 0.981843 1.591953 0.1853154E-01 0.6460577E-01 0.4033716E-02 0.1384186E+01 -0.1728038E+01 0.1449373E-01 -0.1283601E-01 0.1657715E-02
63 -2.229227 0.087284 1.512243 0.2503067E-01 0.9574415E-01 0.1187862E-01 0.1541541E+01 -0.3167075E+01 0.2210709E-01 -0.2027814E-01 0.1828950E-02
65 -0.511068 2.218267 1.592639 0.3762677E-02 0.1525606E-01 0.2090382E-03 0.4111488E+00 -0.1523513E+01 0.2804031E-02 -0.1794048E-02 0.1009984E-02
67 -1.138493 -1.239252 0.128685 0.1061568E-01 0.4206463E-01 0.1469501E-02 0.8399931E+00 -0.1486110E+01 0.8483021E-02 -0.6449885E-02 0.2033136E-02
69 1.136144 -1.205995 -1.373569 0.7339337E-02 0.2537817E-01 0.7475047E-03 0.7526289E+00 -0.2503844E+01 0.5025543E-02 -0.3706543E-02 0.1319000E-02
73 0.176503 -2.361946 1.574481 0.1835444E-01 0.6471854E-01 0.4525197E-02 0.1359835E+01 -0.2006881E+01 0.1445336E-01 -0.1272709E-01 0.1726272E-02
74 -0.475528 1.616681 0.126606 0.1080318E-01 0.4375849E-01 0.1523545E-02 0.8313879E+00 -0.1434763E+01 0.8808926E-02 -0.6678231E-02 0.2130696E-02
75 1.194241 1.896576 1.530181 0.2547320E-01 0.9785540E-01 0.1238617E-01 0.1552986E+01 -0.3139661E+01 0.2264124E-01 -0.2081863E-01 0.1822612E-02
77 -0.291366 0.962442 1.569555 0.5826601E-02 0.2243513E-01 0.3726037E-03 0.5794866E+00 -0.1367609E+01 0.4280890E-02 -0.2952999E-02 0.1327892E-02
78 0.470260 1.537549 -1.494142 0.6951741E-02 0.2426438E-01 0.7829472E-03 0.7191176E+00 -0.5454926E+01 0.4771103E-02 -0.3476111E-02 0.1294993E-02
82 -0.001587 -0.005541 3.158835 0.1112983E-01 0.5398947E-01 0.1960987E-02 0.7081391E+00 -0.1251819E+01 0.1059125E-01 -0.7685127E-02 0.2906120E-02
92 0.389518 -2.713331 0.171845 0.2968368E-01 0.1192686E+00 0.1929240E-01 0.1644183E+01 -0.3931874E+01 0.2804890E-01 -0.2628066E-01 0.1768243E-02
93 2.102853 -0.631175 1.532580 0.3642581E-02 0.1461470E-01 0.1725853E-03 0.4066043E+00 -0.1196865E+01 0.2683383E-02 -0.1713091E-02 0.9702916E-03
95 1.647025 -0.368063 0.093922 0.1130114E-01 0.4469013E-01 0.1671305E-02 0.8775497E+00 -0.1493064E+01 0.9082430E-02 -0.6992328E-02 0.2090102E-02
96 0.996322 -0.190274 1.578316 0.6008982E-02 0.2319144E-01 0.3995208E-03 0.5901379E+00 -0.1371321E+01 0.4435497E-02 -0.3073133E-02 0.1362364E-02
99 1.911449 1.352029 1.600728 0.1884882E-01 0.6610983E-01 0.4260229E-02 0.1391514E+01 -0.1744746E+01 0.1485134E-01 -0.1317522E-01 0.1676122E-02
103 1.494753 -2.172535 0.987813 0.2447199E-01 0.9355210E-01 0.1087446E-01 0.1519411E+01 -0.2597286E+01 0.2151469E-01 -0.1964135E-01 0.1873338E-02
111 2.032435 1.873115 0.107904 0.3256674E-01 0.1342652E+00 0.2642526E-01 0.1704539E+01 -0.8930678E+01 0.3191337E-01 -0.3026045E-01 0.1652920E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 0.001210 0.013572 1.868132 0.3342322E-02 0.1292493E-01 0.6097647E-04 0.3983507E+00 -0.4450484E-01 0.2368682E-02 -0.1506132E-02 0.8625501E-03
48 -1.355294 -1.376212 1.411049 0.3718323E-02 0.1512617E-01 0.1262910E-03 0.4065645E+00 -0.3852145E+00 0.2777269E-02 -0.1772994E-02 0.1004274E-02
60 -0.501290 1.897221 1.430925 0.3670093E-02 0.1487572E-01 0.1259968E-03 0.4045109E+00 -0.5499805E+00 0.2730011E-02 -0.1741093E-02 0.9889187E-03
97 1.987317 -0.548984 1.467440 0.3636594E-02 0.1458621E-01 0.1430741E-03 0.4062830E+00 -0.8275124E+00 0.2677957E-02 -0.1709362E-02 0.9685956E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 70 1 13 2.456790 2.458689 29
2 72 1 24 1.884593 1.884774 24
3 80 1 33 1.803580 1.803968 25
4 81 1 39 1.864260 1.864837 25
5 71 1 41 1.721866 1.721897 24
6 116 2 5 1.731105 1.731165 23
7 98 3 15 2.265671 2.266786 30
8 107 3 23 1.737798 1.737807 22
9 94 3 25 1.978037 1.978266 26
10 109 3 26 1.741607 1.741629 23
11 108 3 34 2.024496 2.025314 26
12 106 3 40 2.289794 2.290349 27
13 64 4 16 2.625529 2.627356 29
14 120 4 21 1.723230 1.723254 23
15 68 4 22 1.831888 1.832398 24
16 79 4 27 2.050296 2.050737 25
17 55 4 35 1.810640 1.811170 25
18 62 4 38 2.157933 2.159107 28
19 102 5 13 2.267429 2.268776 27
20 114 5 18 1.991779 1.992135 24
21 124 5 28 1.725793 1.725822 23
22 123 5 29 2.357424 2.358047 27
23 122 5 39 2.054325 2.055282 25
24 113 6 8 1.722717 1.722738 26
25 91 6 15 2.618099 2.619987 33
26 121 6 20 2.048043 2.048486 24
27 90 6 27 1.840895 1.841429 23
28 112 6 31 2.148652 2.149785 26
29 105 6 40 1.808819 1.809402 24
30 59 7 9 1.729760 1.729772 23
31 58 7 16 2.394630 2.396620 31
32 66 7 25 1.878119 1.878284 26
33 50 7 32 1.870938 1.871456 28
34 57 7 38 1.801466 1.801767 28
35 61 10 16 2.278018 2.279153 27
36 51 10 17 1.738930 1.738937 23
37 52 10 24 1.975552 1.975766 26
38 49 10 32 2.025721 2.026531 27
39 46 10 35 2.273212 2.273780 30
40 43 10 37 1.742076 1.742096 23
41 86 11 13 2.582365 2.583963 32
42 104 11 19 1.725027 1.725047 24
43 110 11 20 1.843055 1.843580 22
44 101 11 22 2.067032 2.067497 26
45 100 11 29 1.794728 1.795184 24
46 83 11 33 2.151039 2.152088 29
47 115 12 15 2.392137 2.393987 27
48 117 12 18 1.874488 1.874666 25
49 118 12 30 1.730144 1.730155 22
50 119 12 31 1.803940 1.804256 23
51 125 12 34 1.870889 1.871394 26
52 84 13 36 1.753041 1.753079 25
53 42 14 17 3.156493 3.232860 35
54 88 14 23 3.171494 3.263757 35
55 87 14 28 3.110294 3.164418 35
56 85 14 36 1.639939 1.639946 22
57 89 15 36 1.761590 1.761639 26
58 76 16 36 1.760091 1.760138 25

Timing

Factor
Cpu 109559.59
System 281.03
Elapsed 110467.41


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