GENERAL INFO

Title: /VW V01W12O40-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115973
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O40W12V
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: -1
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 0.31
System 0.04
Elapsed 0.89

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.63
System 0.03
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.02
Elapsed 0.50

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.29

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -425.7026 eV
Kinetic Energy 410.6688 eV
Coulomb (Steric+OrbInt) Energy -64.1143 eV
XC Energy -383.0908 eV
Solvation -2.1641 eV
Total Bonding Energy -464.4031 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000069145
Orthogonalized Fragments: 0.00056762335908
SCF: 0.00037156262484

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
-1.15325080 -1.63331137 -1.61175102 2.56815786

Quadrupole moment

XX YY ZZ XY XZ YZ
20.13938117 -72.86210408 13.68439053 23.51407299 -12.64436417 -43.65345416

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.241467 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.756 41.954 239.117 330.827
Internal Energy (kcal.mol-1): 0.889 0.889 137.200 138.977
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 229.059 235.020
G (kJ.mol-1 // kcal.mol-1) -44636.8 // -10668.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.092945 -2.528893 2.578890
W -0.097357 -2.569407 -2.538441
W 0.133790 2.555126 -2.560276
W -0.100052 2.559657 2.551551
W 2.527855 -2.502954 0.147883
W 2.565408 2.555515 -0.104680
W -2.518911 2.517280 0.100110
W -2.547228 -2.545525 -0.100767
W -2.513252 -0.142638 -2.583431
W -2.564505 0.124090 2.558360
W 2.558792 -0.089060 2.579865
W 2.550763 0.125054 -2.561497
O 1.016195 -1.000360 0.950751
O -0.958891 -0.972265 -0.994576
O 0.981904 0.975158 -0.993021
O -1.004464 1.009337 0.934936
O -2.978028 -1.135378 1.149158
O 2.982536 -1.157528 -1.089284
O -2.952461 1.157076 -1.118402
O 2.984635 1.155412 1.166012
O 1.164221 -1.156327 -2.961133
O 1.134293 1.156029 3.000085
O -1.124457 1.140929 -2.977055
O -1.147825 -1.128263 3.000803
O -1.134043 2.982359 -1.127140
O -1.127470 -2.971941 1.150562
O 1.136489 2.990387 1.137195
O 1.154787 -2.979634 -1.093656
O 3.412990 -1.504575 1.530975
O -3.389134 -1.499356 -1.516454
O 3.417071 1.497270 -1.499659
O -3.409009 1.528316 1.488622
O 1.510367 -1.497894 3.414599
O 1.536674 1.513566 -3.430957
O -1.522950 1.530361 3.391447
O -1.492511 -1.532491 -3.434073
O -1.502826 -3.406384 -1.508367
O -1.537839 3.397479 1.474575
O 1.539911 -3.380120 1.510861
O 1.528347 3.404472 -1.522012
O -0.219242 -3.734164 3.757219
O 0.261050 -3.777241 -3.701752
O -0.214330 3.751229 -3.738568
O 0.201979 3.771207 3.726186
O 3.832267 -3.749162 -0.244352
O 3.755073 3.747773 0.220217
O -3.785410 3.810534 -0.245385
O -3.739497 -3.735317 0.224114
O -3.717870 0.217145 -3.749414
O -3.766717 -0.189469 3.739616
O 3.747107 0.235387 3.772212
O 3.764883 -0.239300 -3.716178
V 0.009652 0.002743 -0.005086
H -4.388893 3.839597 -1.020537
H 3.953188 -4.596694 0.239667

Total CPs

Type CP Number
3,-3 55
3,+1 39
3,-1 83
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.092945 -2.528893 2.578890 0.4361413E+07
2 -0.097357 -2.569407 -2.538441 0.4361413E+07
3 0.133790 2.555126 -2.560276 0.4361413E+07
4 -0.100052 2.559657 2.551551 0.4361414E+07
5 2.527855 -2.502954 0.147883 0.4361413E+07
6 2.565408 2.555515 -0.104680 0.4361414E+07
7 -2.518911 2.517280 0.100110 0.4361413E+07
8 -2.547228 -2.545525 -0.100767 0.4361414E+07
9 -2.513252 -0.142638 -2.583431 0.4361413E+07
10 -2.564505 0.124090 2.558360 0.4361414E+07
11 2.558792 -0.089060 2.579865 0.4361414E+07
12 2.550763 0.125054 -2.561497 0.4361413E+07
13 1.016195 -1.000360 0.950751 0.3190702E+03
14 -0.958891 -0.972265 -0.994576 0.3191136E+03
15 0.981904 0.975158 -0.993021 0.3191147E+03
16 -1.004464 1.009337 0.934936 0.3190755E+03
17 -2.978028 -1.135378 1.149158 0.3188764E+03
18 2.982536 -1.157528 -1.089284 0.3189446E+03
19 -2.952461 1.157076 -1.118402 0.3189455E+03
20 2.984635 1.155412 1.166012 0.3188758E+03
21 1.164221 -1.156327 -2.961133 0.3188762E+03
22 1.134293 1.156029 3.000085 0.3188738E+03
23 -1.124457 1.140929 -2.977055 0.3188756E+03
24 -1.147825 -1.128263 3.000803 0.3188737E+03
25 -1.134043 2.982359 -1.127140 0.3189108E+03
26 -1.127470 -2.971941 1.150562 0.3188764E+03
27 1.136489 2.990387 1.137195 0.3188769E+03
28 1.154787 -2.979634 -1.093656 0.3189086E+03
29 3.412990 -1.504575 1.530975 0.3190219E+03
30 -3.389134 -1.499356 -1.516454 0.3190031E+03
31 3.417071 1.497270 -1.499659 0.3190029E+03
32 -3.409009 1.528316 1.488622 0.3190215E+03
33 1.510367 -1.497894 3.414599 0.3189977E+03
34 1.536674 1.513566 -3.430957 0.3190040E+03
35 -1.522950 1.530361 3.391447 0.3189987E+03
36 -1.492511 -1.532491 -3.434073 0.3190043E+03
37 -1.502826 -3.406384 -1.508367 0.3190040E+03
38 -1.537839 3.397479 1.474575 0.3190384E+03
39 1.539911 -3.380120 1.510861 0.3190358E+03
40 1.528347 3.404472 -1.522012 0.3190036E+03
41 -0.219242 -3.734164 3.757219 0.3194703E+03
42 0.261050 -3.777241 -3.701752 0.3194683E+03
43 -0.214330 3.751229 -3.738568 0.3194688E+03
44 0.201979 3.771207 3.726186 0.3194698E+03
45 3.832267 -3.749162 -0.244352 0.3187009E+03
46 3.755073 3.747773 0.220217 0.3194599E+03
47 -3.785410 3.810534 -0.245385 0.3186874E+03
48 -3.739497 -3.735317 0.224114 0.3194595E+03
49 -3.717870 0.217145 -3.749414 0.3194712E+03
50 -3.766717 -0.189469 3.739616 0.3194682E+03
51 3.747107 0.235387 3.772212 0.3194677E+03
52 3.764883 -0.239300 -3.716178 0.3194707E+03
53 0.009652 0.002743 -0.005086 0.1070768E+05
54 -4.388893 3.839597 -1.020537 0.4379772E+00
55 3.953188 -4.596694 0.239667 0.4376266E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.660386 -0.489357 0.474061 0.8834421E-02 0.3209947E-01 0.8019158E-03 0.8104858E+00 -0.1420875E+01 0.6433919E-02 -0.4842970E-02 0.1590949E-02
58 -2.849659 0.119354 0.122738 0.5742699E-02 0.2377151E-01 0.7024649E-03 0.5338467E+00 -0.1527394E+02 0.4490682E-02 -0.3038487E-02 0.1452195E-02
61 -1.707254 1.727314 -1.730849 0.1265077E-01 0.6470009E-01 0.2788431E-02 0.7315371E+00 -0.1252979E+01 0.1275545E-01 -0.9335884E-02 0.3419569E-02
65 -1.723692 -1.717918 1.739580 0.1250514E-01 0.6387046E-01 0.2700977E-02 0.7268763E+00 -0.1240678E+01 0.1257949E-01 -0.9191365E-02 0.3388125E-02
67 -1.650268 0.466164 -0.529264 0.9238566E-02 0.3524543E-01 0.9477076E-03 0.7952762E+00 -0.1399635E+01 0.7042149E-02 -0.5272940E-02 0.1769209E-02
68 -0.182007 2.867603 0.188000 0.5897649E-02 0.2474829E-01 0.6684804E-03 0.5360428E+00 -0.2521429E+01 0.4677471E-02 -0.3167870E-02 0.1509602E-02
70 1.211744 1.278908 -2.185653 0.2983221E-01 0.1184665E+00 0.2063563E-01 0.1669142E+01 -0.7565711E+01 0.2798348E-01 -0.2635033E-01 0.1633151E-02
71 -0.461882 1.665891 -0.522513 0.9197190E-02 0.3472134E-01 0.9159995E-03 0.8012634E+00 -0.1395298E+01 0.6946096E-02 -0.5211857E-02 0.1734239E-02
72 2.170508 1.322642 -1.148125 0.3007229E-01 0.1196868E+00 0.2088890E-01 0.1674343E+01 -0.6878433E+01 0.2829766E-01 -0.2667363E-01 0.1624038E-02
74 0.228232 2.878379 -0.225175 0.5780556E-02 0.2437508E-01 0.5938966E-03 0.5263603E+00 -0.1890909E+01 0.4597099E-02 -0.3100429E-02 0.1496670E-02
75 -1.049232 2.171869 1.412713 0.3079461E-01 0.1203464E+00 0.1783653E-01 0.1732359E+01 -0.2535816E+01 0.2874454E-01 -0.2740247E-01 0.1342069E-02
76 -1.252252 1.258397 2.139850 0.2905207E-01 0.1159608E+00 0.2024628E-01 0.1631538E+01 -0.1327689E+02 0.2720990E-01 -0.2542960E-01 0.1780297E-02
78 -2.170709 1.068549 1.400005 0.3068349E-01 0.1195319E+00 0.1813193E-01 0.1733687E+01 -0.2765119E+01 0.2855660E-01 -0.2723023E-01 0.1326373E-02
83 -0.476034 0.488809 -1.668674 0.9247506E-02 0.3441083E-01 0.9173457E-03 0.8158789E+00 -0.1415890E+01 0.6904933E-02 -0.5207158E-02 0.1697775E-02
85 0.507065 -0.493315 -1.661171 0.9233322E-02 0.3426735E-01 0.9099063E-03 0.8172016E+00 -0.1416139E+01 0.6878031E-02 -0.5189224E-02 0.1688807E-02
86 0.479119 -1.659141 -0.506101 0.9287184E-02 0.3496810E-01 0.9298874E-03 0.8086262E+00 -0.1396189E+01 0.7006189E-02 -0.5270352E-02 0.1735837E-02
87 -0.478768 -1.657223 0.478939 0.8926772E-02 0.3239864E-01 0.8161278E-03 0.8170408E+00 -0.1419807E+01 0.6502733E-02 -0.4905805E-02 0.1596928E-02
89 0.189456 -0.180356 2.890675 0.5682508E-02 0.2352324E-01 0.5988777E-03 0.5300897E+00 -0.2335223E+01 0.4440100E-02 -0.2999389E-02 0.1440711E-02
90 -0.165131 -0.193315 -2.838593 0.5626546E-02 0.2321909E-01 0.5770780E-03 0.5282480E+00 -0.2368466E+01 0.4380907E-02 -0.2957043E-02 0.1423864E-02
91 1.334607 2.162052 -1.160850 0.2988303E-01 0.1188200E+00 0.2061989E-01 0.1668904E+01 -0.7019972E+01 0.2806580E-01 -0.2642660E-01 0.1639204E-02
93 -0.490024 -0.486575 1.633900 0.8141745E-02 0.2843859E-01 0.6215969E-03 0.7984252E+00 -0.1407470E+01 0.5685853E-02 -0.4262057E-02 0.1423796E-02
95 -0.201748 0.207729 2.887244 0.5680256E-02 0.2352241E-01 0.5965793E-03 0.5297583E+00 -0.2309211E+01 0.4439619E-02 -0.2998634E-02 0.1440985E-02
96 0.201610 -2.855127 0.218702 0.5951087E-02 0.2508023E-01 0.6747835E-03 0.5369603E+00 -0.2354837E+01 0.4741166E-02 -0.3212276E-02 0.1528890E-02
99 1.736983 -1.730806 -1.702241 0.1260692E-01 0.6443524E-01 0.2762951E-02 0.7303062E+00 -0.1250898E+01 0.1269993E-01 -0.9291058E-02 0.3408876E-02
100 1.671398 -0.464598 -0.514264 0.9230273E-02 0.3478355E-01 0.9252541E-03 0.8046311E+00 -0.1402125E+01 0.6963422E-02 -0.5230957E-02 0.1732466E-02
101 2.174888 -1.039298 1.437052 0.3084806E-01 0.1200697E+00 0.1796888E-01 0.1741378E+01 -0.2619363E+01 0.2872355E-01 -0.2742969E-01 0.1293862E-02
103 0.496901 0.499547 1.632408 0.8187457E-02 0.2857826E-01 0.6283292E-03 0.8019717E+00 -0.1408504E+01 0.5718000E-02 -0.4291435E-02 0.1426565E-02
106 1.279721 -1.208498 2.159670 0.2910877E-01 0.1162103E+00 0.2034325E-01 0.1633335E+01 -0.1338418E+02 0.2727714E-01 -0.2550171E-01 0.1775429E-02
107 0.492332 1.669470 0.472461 0.8913185E-02 0.3237387E-01 0.8151837E-03 0.8155930E+00 -0.1420213E+01 0.6495807E-02 -0.4898147E-02 0.1597660E-02
117 -0.216041 -2.869548 -0.208025 0.5839725E-02 0.2466036E-01 0.6057023E-03 0.5291771E+00 -0.1875709E+01 0.4653798E-02 -0.3142505E-02 0.1511293E-02
123 -2.145299 -1.333096 -1.144275 0.3007984E-01 0.1193070E+00 0.2055196E-01 0.1680376E+01 -0.6034183E+01 0.2823785E-01 -0.2664896E-01 0.1588892E-02
127 0.203796 0.178675 -2.838705 0.5626665E-02 0.2322661E-01 0.5780196E-03 0.5280954E+00 -0.2375087E+01 0.4382180E-02 -0.2957707E-02 0.1424473E-02
128 1.672544 0.500384 0.485457 0.8809041E-02 0.3186633E-01 0.7916301E-03 0.8125102E+00 -0.1422680E+01 0.6389877E-02 -0.4813171E-02 0.1576706E-02
129 2.878105 0.202331 -0.178144 0.5557595E-02 0.2333560E-01 0.5559103E-03 0.5149190E+00 -0.1991727E+01 0.4389932E-02 -0.2945962E-02 0.1443969E-02
132 1.723961 1.740012 1.740699 0.1249891E-01 0.6381476E-01 0.2696088E-02 0.7269075E+00 -0.1240646E+01 0.1256860E-01 -0.9183516E-02 0.3385087E-02
137 -2.859800 -0.199290 -0.205247 0.5590016E-02 0.2353515E-01 0.5593828E-03 0.5155269E+00 -0.1938327E+01 0.4428066E-02 -0.2972346E-02 0.1455721E-02
146 1.039258 -2.154790 1.453238 0.3085846E-01 0.1209084E+00 0.1732725E-01 0.1730270E+01 -0.2317372E+01 0.2886823E-01 -0.2750937E-01 0.1358861E-02
150 -1.312623 -2.160952 -1.152648 0.2984195E-01 0.1184770E+00 0.2046302E-01 0.1669903E+01 -0.6824118E+01 0.2798971E-01 -0.2636017E-01 0.1629539E-02
152 -1.166477 -1.299617 -2.186556 0.2978558E-01 0.1179087E+00 0.2029757E-01 0.1672672E+01 -0.6785546E+01 0.2786905E-01 -0.2626093E-01 0.1608118E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -2.731752 1.784662 -0.551793 0.1641304E+00 0.6960317E+00 0.1553768E+01 0.4871163E+01 0.1395112E-01 0.2572755E+00 -0.3405430E+00 -0.8326752E-01
59 -2.996953 0.869370 1.980311 0.1374135E+00 0.5444156E+00 0.9992660E+00 0.4631604E+01 0.4495586E-01 0.1957991E+00 -0.2554944E+00 -0.5969525E-01
60 -2.972518 1.976168 0.840761 0.1510509E+00 0.5861215E+00 0.1196706E+01 0.5036914E+01 0.3705965E-01 0.2206970E+00 -0.2948637E+00 -0.7416668E-01
62 -1.957891 -0.882597 -3.018199 0.1501886E+00 0.5880049E+00 0.1198575E+01 0.4973098E+01 0.4315207E-01 0.2198427E+00 -0.2926842E+00 -0.7284150E-01
63 -1.700543 -0.563472 -1.751541 0.4907364E-01 0.2016817E+00 0.9790443E-01 0.2247469E+01 0.1302126E-01 0.5250001E-01 -0.5457959E-01 -0.2079582E-02
66 -1.808164 -0.542519 2.778207 0.1384105E+00 0.5855182E+00 0.1079591E+01 0.4358674E+01 0.8430158E-02 0.2039232E+00 -0.2614668E+00 -0.5754360E-01
77 -0.856517 2.000150 2.978729 0.1413521E+00 0.5588671E+00 0.1057175E+01 0.4729424E+01 0.3246595E-01 0.2032745E+00 -0.2668322E+00 -0.6355772E-01
79 0.875195 2.988250 -1.994951 0.1456777E+00 0.5754425E+00 0.1128494E+01 0.4829845E+01 0.3908094E-01 0.2117112E+00 -0.2795618E+00 -0.6785056E-01
80 -0.861283 2.989264 1.971951 0.1289669E+00 0.5108304E+00 0.8700739E+00 0.4440859E+01 0.4201408E-01 0.1796603E+00 -0.2316130E+00 -0.5195271E-01
81 -0.539948 2.764810 -1.796492 0.1326436E+00 0.5547156E+00 0.9756739E+00 0.4285682E+01 0.1422609E-01 0.1915082E+00 -0.2443375E+00 -0.5282932E-01
82 -0.028042 2.881857 0.032443 0.5938469E-02 0.2403593E-01 0.8154519E-03 0.5583113E+00 0.1913930E+01 0.4565135E-02 -0.3121288E-02 0.1443847E-02
84 0.573006 -1.813916 -2.747723 0.1391724E+00 0.5879102E+00 0.1089074E+01 0.4380838E+01 0.9297996E-02 0.2052992E+00 -0.2636208E+00 -0.5832163E-01
97 0.858659 -2.966294 2.004692 0.1262253E+00 0.5020271E+00 0.8327809E+00 0.4359769E+01 0.3966117E-01 0.1748679E+00 -0.2242291E+00 -0.4936116E-01
98 1.809347 -0.557510 -2.757650 0.1430464E+00 0.6051229E+00 0.1156099E+01 0.4455513E+01 0.8882694E-02 0.2131927E+00 -0.2751046E+00 -0.6191196E-01
102 1.753075 -0.552892 1.730933 0.4411208E-01 0.1777532E+00 0.7384752E-01 0.2134970E+01 0.1271951E-01 0.4543793E-01 -0.4643757E-01 -0.9996378E-03
104 1.988782 -0.837487 3.004756 0.1421827E+00 0.5614248E+00 0.1069972E+01 0.4754076E+01 0.3206789E-01 0.2047815E+00 -0.2692067E+00 -0.6442526E-01
105 1.730497 0.556592 -1.740381 0.4871484E-01 0.1999809E+00 0.9605463E-01 0.2239031E+01 0.1315081E-01 0.5198695E-01 -0.5397869E-01 -0.1991735E-02
108 -1.717538 -1.723691 -0.555937 0.4524301E-01 0.1839118E+00 0.7929617E-01 0.2152399E+01 0.1137276E-01 0.4714579E-01 -0.4831362E-01 -0.1167830E-02
109 -3.193871 -3.190861 0.074795 0.2588873E+00 0.9303925E+00 0.3594256E+01 0.7788697E+01 0.1279754E-02 0.4570048E+00 -0.6814115E+00 -0.2244067E+00
110 -1.770947 0.541144 -2.776328 0.1423592E+00 0.6024090E+00 0.1144623E+01 0.4439807E+01 0.8936411E-02 0.2118423E+00 -0.2730824E+00 -0.6124006E-01
111 -2.729457 0.543998 -1.804939 0.1181995E+00 0.4909928E+00 0.7546307E+00 0.3995435E+01 0.1350684E-01 0.1635709E+00 -0.2043935E+00 -0.4082267E-01
113 -1.749509 0.574368 1.712426 0.4431546E-01 0.1786818E+00 0.7477534E-01 0.2140219E+01 0.1325934E-01 0.4571440E-01 -0.4675834E-01 -0.1043941E-02
114 -1.997782 0.871443 2.982779 0.1444000E+00 0.5708476E+00 0.1108010E+01 0.4797758E+01 0.3449167E-01 0.2092575E+00 -0.2758030E+00 -0.6654555E-01
116 0.096308 -3.224322 -3.169270 0.2591999E+00 0.9369557E+00 0.3619821E+01 0.7749712E+01 0.3042788E-02 0.4587067E+00 -0.6831744E+00 -0.2244678E+00
118 0.037341 -2.871864 0.050228 0.6003074E-02 0.2430920E-01 0.8395981E-03 0.5620806E+00 0.1736541E+01 0.4620856E-02 -0.3164411E-02 0.1456445E-02
119 -0.556705 -2.749132 1.814829 0.1429309E+00 0.6044545E+00 0.1152666E+01 0.4454442E+01 0.7196870E-02 0.2129302E+00 -0.2747468E+00 -0.6181660E-01
120 -0.075747 -3.182721 3.217983 0.2596871E+00 0.9339037E+00 0.3623845E+01 0.7799411E+01 0.2630360E-02 0.4591464E+00 -0.6848169E+00 -0.2256705E+00
121 -0.535648 -1.734527 -1.730833 0.4793990E-01 0.1963938E+00 0.9226130E-01 0.2219800E+01 0.1450974E-01 0.5089709E-01 -0.5269573E-01 -0.1798643E-02
122 -0.568841 -1.779905 2.788071 0.1471600E+00 0.6213776E+00 0.1230255E+01 0.4548911E+01 0.7895790E-02 0.2213376E+00 -0.2873307E+00 -0.6599317E-01
124 0.561850 -1.729739 1.730515 0.4469845E-01 0.1795354E+00 0.7618179E-01 0.2160813E+01 0.2200614E-01 0.4608684E-01 -0.4728982E-01 -0.1202987E-02
125 0.847131 -1.968593 3.003827 0.1431135E+00 0.5658816E+00 0.1085779E+01 0.4768210E+01 0.3498654E-01 0.2067404E+00 -0.2720103E+00 -0.6526997E-01
126 -0.005080 0.012474 2.891873 0.5752544E-02 0.2294401E-01 0.7507277E-03 0.5546816E+00 0.2039709E+01 0.4354278E-02 -0.2972553E-02 0.1381725E-02
130 2.769821 0.573175 1.823635 0.1425672E+00 0.6029942E+00 0.1147912E+01 0.4446305E+01 0.7650781E-02 0.2122114E+00 -0.2736742E+00 -0.6146284E-01
131 1.798174 0.573831 2.787843 0.1398439E+00 0.5912044E+00 0.1103098E+01 0.4391516E+01 0.8559352E-02 0.2067126E+00 -0.2656240E+00 -0.5891145E-01
133 2.751984 -1.779444 -0.513494 0.1613295E+00 0.6829527E+00 0.1480477E+01 0.4824054E+01 0.2676240E-01 0.2511005E+00 -0.3314627E+00 -0.8036229E-01
135 1.738258 1.729919 -0.557119 0.4527820E-01 0.1842251E+00 0.7952498E-01 0.2151524E+01 0.1109286E-01 0.4721939E-01 -0.4838249E-01 -0.1163107E-02
136 -3.166419 0.051783 -3.215562 0.2592455E+00 0.9398726E+00 0.3629677E+01 0.7727927E+01 0.4224011E-02 0.4592815E+00 -0.6835949E+00 -0.2243134E+00
138 -2.760852 -1.791428 0.564315 0.1417937E+00 0.6000990E+00 0.1136848E+01 0.4427431E+01 0.8741036E-02 0.2107205E+00 -0.2714163E+00 -0.6069579E-01
139 -3.216608 -0.045401 3.199039 0.2596029E+00 0.9328869E+00 0.3618432E+01 0.7803693E+01 0.2510432E-02 0.4588130E+00 -0.6844042E+00 -0.2255912E+00
140 -2.852222 0.097313 0.100024 0.5742812E-02 0.2364941E-01 0.7207055E-03 0.5366205E+00 0.1473580E+02 0.4470349E-02 -0.3028347E-02 0.1442002E-02
141 0.526596 -0.512127 0.480760 0.1913512E+00 0.7900351E+00 0.2529098E+01 0.5542242E+01 0.1787276E-01 0.3141128E+00 -0.4307167E+00 -0.1166040E+00
143 0.019439 -0.007245 -2.850463 0.5679563E-02 0.2273239E-01 0.7107501E-03 0.5480577E+00 0.2318085E+01 0.4307843E-02 -0.2932588E-02 0.1375255E-02
144 1.801914 2.771127 0.555642 0.1385591E+00 0.5835823E+00 0.1075892E+01 0.4380962E+01 0.1037618E-01 0.2037909E+00 -0.2616862E+00 -0.5789531E-01
145 1.998871 0.864227 -3.006074 0.1486874E+00 0.5826275E+00 0.1173398E+01 0.4935667E+01 0.4164547E-01 0.2169235E+00 -0.2881902E+00 -0.7126667E-01
147 -3.204554 3.190077 -0.113088 0.1813542E+00 0.7155470E+00 0.1843842E+01 0.5595697E+01 0.1124484E+00 0.2860905E+00 -0.3932943E+00 -0.1072037E+00
148 -1.979575 -2.984031 -0.848027 0.1392838E+00 0.5495856E+00 0.1023704E+01 0.4692584E+01 0.2968840E-01 0.1990549E+00 -0.2607135E+00 -0.6165855E-01
149 -1.788518 -2.756651 0.564743 0.1394403E+00 0.5872954E+00 0.1090580E+01 0.4399504E+01 0.1001884E-01 0.2055412E+00 -0.2642586E+00 -0.5871739E-01
151 -0.838119 -2.005851 -2.995464 0.1382260E+00 0.5433686E+00 0.1003119E+01 0.4686350E+01 0.3189790E-01 0.1966621E+00 -0.2574820E+00 -0.6081993E-01
153 0.558201 1.809090 2.774920 0.1456582E+00 0.6150251E+00 0.1203309E+01 0.4517991E+01 0.7337439E-02 0.2182824E+00 -0.2828086E+00 -0.6452615E-01
154 1.743379 -1.718756 0.548815 0.6082947E-01 0.2491808E+00 0.1590503E+00 0.2601888E+01 0.1209031E-01 0.6854432E-01 -0.7479344E-01 -0.6249124E-02
155 2.001593 2.987841 -0.857121 0.1400050E+00 0.5522889E+00 0.1035194E+01 0.4709985E+01 0.3034122E-01 0.2004345E+00 -0.2627968E+00 -0.6236228E-01
156 3.211660 -3.189250 -0.032067 0.1804652E+00 0.7052280E+00 0.1810218E+01 0.5631266E+01 0.1195181E+00 0.2830099E+00 -0.3897129E+00 -0.1067029E+00
157 2.978924 -1.956700 0.885634 0.1516491E+00 0.5883045E+00 0.1208614E+01 0.5051391E+01 0.4054153E-01 0.2218739E+00 -0.2966717E+00 -0.7479779E-01
158 2.772786 1.807015 0.571178 0.1404685E+00 0.5941517E+00 0.1113214E+01 0.4402310E+01 0.9188390E-02 0.2080103E+00 -0.2674827E+00 -0.5947236E-01
159 1.790849 -2.739646 -0.514262 0.1505773E+00 0.6312577E+00 0.1271677E+01 0.4652349E+01 0.2006056E-01 0.2275776E+00 -0.2973407E+00 -0.6976316E-01
160 1.985036 -2.950119 0.876441 0.1605471E+00 0.6317534E+00 0.1393233E+01 0.5172929E+01 0.4827379E-01 0.2414596E+00 -0.3249807E+00 -0.8352120E-01
161 2.999036 1.980745 -0.845901 0.1413173E+00 0.5559656E+00 0.1053885E+01 0.4752158E+01 0.3180329E-01 0.2027458E+00 -0.2665002E+00 -0.6375440E-01
162 -1.775377 2.747478 -0.554706 0.1519740E+00 0.6370114E+00 0.1299303E+01 0.4681819E+01 0.1707895E-01 0.2304341E+00 -0.3016153E+00 -0.7118121E-01
163 -1.980752 2.965940 0.834009 0.1580977E+00 0.6180673E+00 0.1328225E+01 0.5153712E+01 0.3238834E-01 0.2357337E+00 -0.3169507E+00 -0.8121693E-01
164 -0.844857 -2.995902 -1.977663 0.1463739E+00 0.5781742E+00 0.1140365E+01 0.4845374E+01 0.3952792E-01 0.2130903E+00 -0.2816370E+00 -0.6854674E-01
165 2.762345 -0.552376 -1.778133 0.1205114E+00 0.5001166E+00 0.7860254E+00 0.4051247E+01 0.1332784E-01 0.1677734E+00 -0.2105177E+00 -0.4274428E-01
166 2.996296 -0.840684 2.012997 0.1370597E+00 0.5430485E+00 0.9937999E+00 0.4623356E+01 0.4373700E-01 0.1951209E+00 -0.2544796E+00 -0.5935873E-01
167 3.209097 -0.071834 -3.187539 0.2592507E+00 0.9389869E+00 0.3626918E+01 0.7735473E+01 0.4050577E-02 0.4591440E+00 -0.6835413E+00 -0.2243973E+00
168 3.203374 0.086344 3.226588 0.2596071E+00 0.9323618E+00 0.3616892E+01 0.7808295E+01 0.2278390E-02 0.4587335E+00 -0.6843765E+00 -0.2256430E+00
169 3.924178 -4.411661 0.136474 0.3242713E+00 -0.1822504E+01 0.6330370E+01 -0.5787070E+01 0.3032196E-02 0.1357060E+00 -0.7270380E+00 -0.5913320E+00
170 -2.975427 -1.977391 -0.852780 0.1398718E+00 0.5498279E+00 0.1029691E+01 0.4723565E+01 0.3036407E-01 0.1998525E+00 -0.2622480E+00 -0.6239551E-01
171 -0.487013 -0.497180 -0.514199 0.2013657E+00 0.8309251E+00 0.2833331E+01 0.5737117E+01 0.8321212E-03 0.3371173E+00 -0.4665033E+00 -0.1293860E+00
172 0.564962 1.729216 -1.740404 0.4803967E-01 0.1968851E+00 0.9277093E-01 0.2221947E+01 0.1396761E-01 0.5104203E-01 -0.5286278E-01 -0.1820755E-02
173 0.878671 1.989186 -3.004115 0.1394169E+00 0.5475265E+00 0.1021153E+01 0.4717738E+01 0.3324042E-01 0.1988830E+00 -0.2608844E+00 -0.6200141E-01
174 -2.960853 -0.863165 -2.002068 0.1454748E+00 0.5747520E+00 0.1124608E+01 0.4824428E+01 0.4023261E-01 0.2113274E+00 -0.2789668E+00 -0.6763939E-01
175 -1.730119 1.734885 0.524346 0.5868058E-01 0.2389140E+00 0.1454806E+00 0.2555813E+01 0.7424786E-02 0.6526146E-01 -0.7079444E-01 -0.5532974E-02
176 -0.511114 0.519408 0.473107 0.1925577E+00 0.7939528E+00 0.2560618E+01 0.5572970E+01 0.1596400E-01 0.3166869E+00 -0.4348857E+00 -0.1181987E+00
177 0.568231 -2.770122 -1.768242 0.1343569E+00 0.5623227E+00 0.1004026E+01 0.4319109E+01 0.1560062E-01 0.1949177E+00 -0.2492547E+00 -0.5433699E-01
178 -2.768824 -0.545975 1.804940 0.1412676E+00 0.5974175E+00 0.1125108E+01 0.4419835E+01 0.7868982E-02 0.2095899E+00 -0.2698254E+00 -0.6023550E-01
179 -0.535175 1.799132 -2.766374 0.1400701E+00 0.5920640E+00 0.1105350E+01 0.4396970E+01 0.9106639E-02 0.2071477E+00 -0.2662793E+00 -0.5913166E-01
180 -0.559577 1.749698 1.708870 0.4478144E-01 0.1800022E+00 0.7649501E-01 0.2161883E+01 0.1641872E-01 0.4621469E-01 -0.4742883E-01 -0.1214136E-02
181 2.992905 0.853840 -1.983275 0.1440832E+00 0.5692980E+00 0.1101482E+01 0.4793237E+01 0.3842208E-01 0.2085822E+00 -0.2748398E+00 -0.6625767E-01
182 0.508218 0.501459 -0.513336 0.2015374E+00 0.8312018E+00 0.2837841E+01 0.5743362E+01 0.6228492E-03 0.3374458E+00 -0.4670912E+00 -0.1296454E+00
183 -0.054292 3.203686 -3.199217 0.2592714E+00 0.9374742E+00 0.3622981E+01 0.7748983E+01 0.3175863E-02 0.4589320E+00 -0.6834955E+00 -0.2245635E+00
184 0.063137 3.216846 3.188647 0.2596277E+00 0.9339414E+00 0.3622788E+01 0.7796123E+01 0.2353547E-02 0.4590370E+00 -0.6845886E+00 -0.2255516E+00
185 0.558464 2.773256 1.794966 0.1439122E+00 0.6092408E+00 0.1171276E+01 0.4470128E+01 0.7484034E-02 0.2150145E+00 -0.2777188E+00 -0.6270428E-01
186 3.210639 3.202182 0.070895 0.2589462E+00 0.9306441E+00 0.3596158E+01 0.7789544E+01 0.1285095E-02 0.4571612E+00 -0.6816614E+00 -0.2245002E+00
187 -4.256563 3.830584 -0.853325 0.3248755E+00 -0.1834813E+01 0.6387063E+01 -0.5766110E+01 0.2636010E-02 0.1350201E+00 -0.7287433E+00 -0.5937233E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 -1.050783 -1.042140 1.075455 0.5133731E-02 0.1752443E-01 0.1071751E-03 0.6007464E+00 -0.5124551E-01 0.3359393E-02 -0.2337680E-02 0.1021713E-02
69 -1.048873 1.063524 -1.086661 0.5315908E-02 0.1914732E-01 0.1268147E-03 0.5827304E+00 -0.1788171E+00 0.3656125E-02 -0.2525420E-02 0.1130705E-02
73 0.037261 2.310006 -0.033355 0.5144091E-02 0.2078787E-01 0.2118196E-03 0.5081409E+00 -0.4011331E+00 0.3904778E-02 -0.2612587E-02 0.1292191E-02
88 1.075860 -1.062358 -1.071427 0.5347288E-02 0.1909336E-01 0.1260298E-03 0.5901377E+00 -0.1615413E+00 0.3651715E-02 -0.2530090E-02 0.1121626E-02
92 1.060134 1.059268 1.073347 0.5141885E-02 0.1751860E-01 0.1070788E-03 0.6025381E+00 -0.4774559E-01 0.3359584E-02 -0.2339518E-02 0.1020066E-02
94 0.018571 -0.004414 -2.331440 0.5114391E-02 0.2057080E-01 0.2190776E-03 0.5085712E+00 -0.3438405E+00 0.3864372E-02 -0.2586043E-02 0.1278329E-02
112 -2.314978 -0.042999 -0.042431 0.5048789E-02 0.2051332E-01 0.2121321E-03 0.4991402E+00 -0.4212286E+00 0.3845512E-02 -0.2562695E-02 0.1282817E-02
115 -0.024594 -2.298245 -0.016643 0.5192811E-02 0.2098520E-01 0.2155603E-03 0.5113336E+00 -0.4015150E+00 0.3944635E-02 -0.2642970E-02 0.1301665E-02
134 2.335259 0.050030 -0.022982 0.5021643E-02 0.2034712E-01 0.2098071E-03 0.4987159E+00 -0.4136279E+00 0.3813996E-02 -0.2541213E-02 0.1272784E-02
142 -0.000158 0.007292 2.257014 0.4812254E-02 0.1852743E-01 0.1593262E-03 0.5101668E+00 -0.3666602E+00 0.3481742E-02 -0.2331626E-02 0.1150116E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 124 1 13 2.416535 2.416834 30
2 122 1 24 1.918147 1.918509 26
3 119 1 26 1.930240 1.930627 27
4 125 1 33 1.941766 1.942477 29
5 97 1 39 1.989720 1.990078 23
6 120 1 41 1.714234 1.714238 22
7 121 2 14 2.382566 2.382792 27
8 84 2 21 1.940888 1.941230 23
9 177 2 28 1.955391 1.955796 23
10 151 2 36 1.955455 1.956141 25
11 164 2 37 1.933112 1.933772 23
12 116 2 42 1.714821 1.714827 24
13 172 3 15 2.381572 2.381799 27
14 179 3 23 1.938258 1.938641 25
15 81 3 25 1.960563 1.960993 28
16 173 3 34 1.952183 1.952866 25
17 79 3 40 1.934986 1.935648 23
18 183 3 43 1.714707 1.714710 20
19 180 4 16 2.415553 2.415833 27
20 153 4 22 1.922229 1.922595 26
21 185 4 27 1.927424 1.927764 23
22 77 4 35 1.946668 1.947338 23
23 80 4 38 1.982184 1.982582 27
24 184 4 44 1.714306 1.714311 21
25 154 5 13 2.277609 2.277985 27
26 133 5 18 1.883478 1.884042 23
27 159 5 28 1.911533 1.911977 23
28 157 5 29 1.921762 1.922544 23
29 160 5 39 1.898201 1.899064 23
30 156 5 45 1.846178 1.848304 23
31 135 6 15 2.407107 2.407348 27
32 158 6 20 1.936671 1.937010 23
33 144 6 27 1.942467 1.942849 27
34 161 6 31 1.947095 1.947755 23
35 155 6 40 1.950655 1.951314 23
36 186 6 46 1.715325 1.715330 22
37 175 7 16 2.294423 2.294577 27
38 57 7 19 1.876937 1.877499 23
39 162 7 25 1.907957 1.908416 23
40 60 7 32 1.923094 1.923923 24
41 163 7 38 1.904313 1.905150 23
42 147 7 47 1.842794 1.844648 23
43 108 8 14 2.407666 2.407912 27
44 138 8 17 1.932981 1.933363 25
45 149 8 26 1.939939 1.940282 23
46 170 8 30 1.951268 1.951966 25
47 148 8 37 1.952740 1.953406 23
48 109 8 48 1.715418 1.715421 23
49 63 9 14 2.372505 2.372751 27
50 111 9 19 2.007105 2.007510 25
51 110 9 23 1.931641 1.932063 25
52 174 9 30 1.935534 1.936247 25
53 62 9 36 1.922809 1.923443 24
54 136 9 49 1.714662 1.714667 23
55 113 10 16 2.419276 2.419536 27
56 178 10 17 1.934713 1.935055 23
57 66 10 24 1.941938 1.942261 23
58 59 10 32 1.956879 1.957337 23
59 114 10 35 1.938161 1.938851 26
60 139 10 50 1.714351 1.714359 23
61 102 11 13 2.421588 2.421850 27
62 130 11 20 1.931071 1.931408 23
63 131 11 22 1.938047 1.938373 23
64 166 11 29 1.957935 1.958392 23
65 104 11 33 1.944425 1.945119 25
66 168 11 51 1.714366 1.714370 21
67 105 12 15 2.375734 2.375979 27
68 165 12 18 1.999714 2.000162 23
69 98 12 21 1.929804 1.930179 23
70 181 12 31 1.939321 1.940035 26
71 145 12 34 1.926733 1.927382 27
72 167 12 52 1.714681 1.714684 20
73 141 13 53 1.712591 1.712659 26
74 171 14 53 1.693460 1.693467 21
75 182 15 53 1.693187 1.693190 20
76 176 16 53 1.710352 1.710408 23
77 140 17 19 3.224566 3.245046 35
78 143 21 23 3.242790 3.253511 35
79 126 22 24 3.228940 3.238116 35
80 82 25 27 3.206648 3.216283 35
81 118 26 28 3.200823 3.209950 35
82 169 45 55 0.983466 0.983788 18
83 187 47 54 0.982801 0.983111 19

Timing

Factor
Cpu 45000.86
System 1688.29
Elapsed 47632.39


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