GENERAL INFO

Title: /V V10O28-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115535
Program: ADF 2019
Author: Buils, Jordi
Formula: O28V10
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 0.65
System 0.02
Elapsed 0.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.05
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -250.5276 eV
Kinetic Energy 309.7876 eV
Coulomb (Steric+OrbInt) Energy -52.4783 eV
XC Energy -289.6578 eV
Solvation -48.8640 eV
Total Bonding Energy -331.7402 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061991
Orthogonalized Fragments: 0.00030024394490
SCF: 0.00012981014898

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
-117.74166234 -139.98802559 -266.34666787 323.11034314

Quadrupole moment

XX YY ZZ XY XZ YZ
821.86194035 -658.63767769 -1188.74060456 546.56938137 -1381.41953294 -1368.43132172

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.709846 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.452 37.798 146.901 231.150
Internal Energy (kcal.mol-1): 0.889 0.889 87.354 89.132
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 155.332 161.294
G (kJ.mol-1 // kcal.mol-1) -31921 // -7629.3

QTAIM

Geometry in the CP search

Atom x y z
O 5.077604 7.170577 10.870281
O 3.918710 4.809841 6.247079
O 8.175240 4.712063 8.287389
O 6.298722 5.816832 6.652513
O 5.302711 8.201660 7.228338
O 4.748660 7.100113 4.769961
O 7.240114 2.148375 9.838352
O 3.693905 3.781616 9.891210
O 2.057920 4.998082 8.250629
O 5.263081 2.562805 11.664347
O 6.882569 7.006623 8.982422
O 5.943378 9.534212 9.547640
O 2.598619 6.100701 10.407243
O 4.679549 1.373249 9.332728
O 3.093331 2.544432 7.613589
O -0.004240 5.002831 10.196474
O 1.288493 2.708256 9.501412
O 2.868285 1.513275 11.255606
O 2.227773 0.180678 8.936268
O 0.930970 7.566653 8.645560
O 4.477078 5.933316 8.592767
O 5.572418 3.614285 8.076591
O 3.491536 8.341836 9.151203
O 4.252238 4.905380 12.236977
O 1.872406 3.898090 11.831342
O 3.422332 2.614865 13.713918
O 6.113128 4.716914 10.233286
O 2.908022 7.152124 6.819610
V 4.672597 6.708082 6.355782
V 3.729378 4.130136 7.814014
V 5.723367 2.762246 9.906080
V 5.349089 8.087672 9.069989
V 2.447786 6.952918 8.577846
V 4.441508 5.584847 10.669945
V 1.522253 4.415591 10.112597
V 2.822051 1.627216 9.413937
V 6.648734 5.299306 8.371225
V 3.498466 3.006910 12.128103

Total CPs

Type CP Number
3,-3 38
3,-1 62
3,+1 31
3,+3 6

CP type: (3,-3) Atom

CP # x y z rho
1 5.077604 7.170577 10.870281 0.3192155E+03
2 3.918710 4.809841 6.247079 0.3192191E+03
3 8.175240 4.712063 8.287389 0.3194097E+03
4 6.298722 5.816832 6.652513 0.3191154E+03
5 5.302711 8.201660 7.228338 0.3191298E+03
6 4.748660 7.100113 4.769961 0.3194051E+03
7 7.240114 2.148375 9.838352 0.3194101E+03
8 3.693905 3.781616 9.891210 0.3188707E+03
9 2.057920 4.998082 8.250629 0.3189941E+03
10 5.263081 2.562805 11.664347 0.3191157E+03
11 6.882569 7.006623 8.982422 0.3191161E+03
12 5.943378 9.534212 9.547640 0.3194058E+03
13 2.598619 6.100701 10.407243 0.3189943E+03
14 4.679549 1.373249 9.332728 0.3191160E+03
15 3.093331 2.544432 7.613589 0.3192155E+03
16 -0.004240 5.002831 10.196474 0.3194097E+03
17 1.288493 2.708256 9.501412 0.3191161E+03
18 2.868285 1.513275 11.255606 0.3191298E+03
19 2.227773 0.180678 8.936268 0.3194058E+03
20 0.930970 7.566653 8.645560 0.3194101E+03
21 4.477078 5.933316 8.592767 0.3188707E+03
22 5.572418 3.614285 8.076591 0.3189944E+03
23 3.491536 8.341836 9.151203 0.3191160E+03
24 4.252238 4.905380 12.236977 0.3192191E+03
25 1.872406 3.898090 11.831342 0.3191154E+03
26 3.422332 2.614865 13.713918 0.3194051E+03
27 6.113128 4.716914 10.233286 0.3189940E+03
28 2.908022 7.152124 6.819610 0.3191157E+03
29 4.672597 6.708082 6.355782 0.1070680E+05
30 3.729378 4.130136 7.814014 0.1070685E+05
31 5.723367 2.762246 9.906080 0.1070680E+05
32 5.349089 8.087672 9.069989 0.1070681E+05
33 2.447786 6.952918 8.577846 0.1070680E+05
34 4.441508 5.584847 10.669945 0.1070685E+05
35 1.522253 4.415591 10.112597 0.1070680E+05
36 2.822051 1.627216 9.413937 0.1070681E+05
37 6.648734 5.299306 8.371225 0.1070680E+05
38 3.498466 3.006910 12.128103 0.1070680E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
39 3.248611 2.680543 9.652374 0.3658676E-01 0.1590486E+00 0.5490972E-01 0.1746988E+01 0.4870961E-01 0.3808543E-01 -0.3640871E-01 0.1676716E-02
41 2.058560 2.187098 9.459525 0.1247749E+00 0.5123031E+00 0.9618737E+00 0.4190813E+01 0.8682641E-02 0.1748408E+00 -0.2216058E+00 -0.4676502E-01
42 2.684023 3.462297 11.962675 0.1249189E+00 0.5128948E+00 0.9643409E+00 0.4194034E+01 0.9002519E-02 0.1751116E+00 -0.2219994E+00 -0.4688786E-01
45 2.588692 4.101231 10.005479 0.4670814E-01 0.2039128E+00 0.1021732E+00 0.2047181E+01 0.3610365E-02 0.5137908E-01 -0.5177994E-01 -0.4008649E-03
48 2.897499 4.571072 8.046248 0.1101785E+00 0.4341709E+00 0.6995720E+00 0.4018964E+01 0.1240871E-01 0.1450667E+00 -0.1815907E+00 -0.3652397E-01
52 3.516791 5.835559 10.524631 0.1106514E+00 0.4360489E+00 0.7065026E+00 0.4030319E+01 0.1228901E-01 0.1459005E+00 -0.1827888E+00 -0.3688827E-01
54 4.724724 3.260689 9.900510 0.4694361E-01 0.2049217E+00 0.1033949E+00 0.2054247E+01 0.3866477E-02 0.5169361E-01 -0.5215679E-01 -0.4631813E-03
55 3.592338 3.381650 11.032017 0.3639383E-01 0.1579941E+00 0.5410564E-01 0.1743218E+01 0.4937235E-01 0.3780811E-01 -0.3611770E-01 0.1690416E-02
56 3.873151 3.952068 12.171289 0.7895137E-01 0.3330817E+00 0.3536610E+00 0.3006043E+01 0.2507431E-01 0.9723270E-01 -0.1111950E+00 -0.1396227E-01
57 4.654161 3.879430 7.959267 0.1106155E+00 0.4359087E+00 0.7059751E+00 0.4029437E+01 0.1227567E-01 0.1458376E+00 -0.1826980E+00 -0.3686039E-01
59 3.830279 4.487656 7.016225 0.1893383E+00 0.8075009E+00 0.2501784E+01 0.5327631E+01 0.6989844E-01 0.3138363E+00 -0.4257973E+00 -0.1119610E+00
61 4.387040 2.791661 11.878838 0.1249392E+00 0.5127697E+00 0.9645233E+00 0.4196193E+01 0.8510454E-02 0.1751150E+00 -0.2220375E+00 -0.4692256E-01
63 5.487067 6.252664 6.521193 0.1248923E+00 0.5127738E+00 0.9638468E+00 0.4193536E+01 0.8985434E-02 0.1750596E+00 -0.2219257E+00 -0.4686615E-01
66 5.890117 4.143638 9.154245 0.3553433E-01 0.1359571E+00 0.2991613E-01 0.1946666E+01 0.1751801E+02 0.3368715E-01 -0.3338502E-01 0.3021306E-03
67 1.418753 3.549231 9.800520 0.1417031E+00 0.5905791E+00 0.1299450E+01 0.4494010E+01 0.3581044E-01 0.2090160E+00 -0.2703873E+00 -0.6137126E-01
68 1.714362 4.151442 10.979937 0.1415555E+00 0.5900413E+00 0.1296559E+01 0.4490299E+01 0.3615644E-01 0.2087345E+00 -0.2699586E+00 -0.6122414E-01
69 1.798786 4.704094 9.189004 0.8728466E-01 0.3445031E+00 0.4140544E+00 0.3435447E+01 0.1725149E-01 0.1067306E+00 -0.1273354E+00 -0.2060483E-01
72 2.280759 5.570792 9.329958 0.3553419E-01 0.1359734E+00 0.2992616E-01 0.1946421E+01 0.1739796E+02 0.3368978E-01 -0.3338623E-01 0.3035550E-03
74 5.273455 5.143917 10.437693 0.1101377E+00 0.4340045E+00 0.6989700E+00 0.4018021E+01 0.1239582E-01 0.1449940E+00 -0.1814870E+00 -0.3649292E-01
75 3.446349 6.454363 8.583441 0.4694974E-01 0.2049415E+00 0.1034235E+00 0.2054496E+01 0.3865661E-02 0.5170072E-01 -0.5216607E-01 -0.4653535E-03
76 4.071645 4.693077 10.280183 0.7173257E-01 0.2974374E+00 0.2683672E+00 0.2869095E+01 0.2100491E-01 0.8513023E-01 -0.9590112E-01 -0.1077089E-01
77 4.099294 5.021877 8.203792 0.7173267E-01 0.2974427E+00 0.2683751E+00 0.2869050E+01 0.2100724E-01 0.8513120E-01 -0.9590173E-01 -0.1077053E-01
78 4.578692 6.333321 7.451909 0.3638491E-01 0.1579491E+00 0.5406939E-01 0.1743002E+01 0.4935117E-01 0.3779593E-01 -0.3610457E-01 0.1691356E-02
80 4.297855 5.763023 6.312675 0.7898724E-01 0.3332432E+00 0.3540502E+00 0.3006861E+01 0.2507123E-01 0.9729121E-01 -0.1112716E+00 -0.1398040E-01
81 4.340642 5.227451 11.467788 0.1893463E+00 0.8075421E+00 0.2502011E+01 0.5327736E+01 0.6989054E-01 0.3138558E+00 -0.4258261E+00 -0.1119703E+00
85 5.477856 2.669855 10.794819 0.1416880E+00 0.5907305E+00 0.1299386E+01 0.4492062E+01 0.3643040E-01 0.2090217E+00 -0.2703607E+00 -0.6133904E-01
86 5.640255 3.191866 8.999556 0.8712886E-01 0.3440951E+00 0.4125951E+00 0.3429295E+01 0.1719805E-01 0.1065160E+00 -0.1270082E+00 -0.2049222E-01
87 5.582296 5.613691 8.478414 0.4670526E-01 0.2038952E+00 0.1021549E+00 0.2047148E+01 0.3601481E-02 0.5137434E-01 -0.5177489E-01 -0.4005499E-03
88 0.732952 4.719897 10.155638 0.2348229E+00 0.9882882E+00 0.3916250E+01 0.6232042E+01 0.5959707E-02 0.4213419E+00 -0.5956118E+00 -0.1742699E+00
90 2.850790 1.583179 10.346164 0.1349102E+00 0.5646170E+00 0.1169341E+01 0.4331123E+01 0.2683481E-01 0.1959956E+00 -0.2508369E+00 -0.5484132E-01
91 2.960818 2.092730 8.523002 0.8041832E-01 0.3391043E+00 0.3688604E+00 0.3044655E+01 0.2523888E-01 0.9953638E-01 -0.1142967E+00 -0.1476029E-01
92 3.784043 6.923305 6.605084 0.1249488E+00 0.5128136E+00 0.9647206E+00 0.4196370E+01 0.8489344E-02 0.1751338E+00 -0.2220641E+00 -0.4693036E-01
94 3.761858 1.516507 9.374779 0.1253615E+00 0.5147831E+00 0.9722486E+00 0.4203356E+01 0.8980134E-02 0.1759562E+00 -0.2232166E+00 -0.4726042E-01
98 6.456696 5.563472 7.503897 0.1415739E+00 0.5901328E+00 0.1296975E+01 0.4490575E+01 0.3615260E-01 0.2087736E+00 -0.2700141E+00 -0.6124042E-01
99 6.752272 6.165658 8.683309 0.1417026E+00 0.5905971E+00 0.1299507E+01 0.4493847E+01 0.3577789E-01 0.2090184E+00 -0.2703875E+00 -0.6136913E-01
100 2.066203 5.249212 10.255094 0.8775362E-01 0.3462204E+00 0.4190757E+00 0.3449072E+01 0.1742063E-01 0.1074592E+00 -0.1283633E+00 -0.2090410E-01
104 3.403755 3.316894 7.722671 0.1884257E+00 0.8040082E+00 0.2476784E+01 0.5307860E+01 0.6949008E-01 0.3118165E+00 -0.4226309E+00 -0.1108144E+00
105 3.713300 3.961306 8.843297 0.7084675E-01 0.2941097E+00 0.2609883E+00 0.2842085E+01 0.2094435E-01 0.8384681E-01 -0.9416620E-01 -0.1031939E-01
107 6.508048 2.445307 9.870700 0.2348400E+00 0.9888345E+00 0.3918395E+01 0.6229356E+01 0.6058827E-02 0.4214642E+00 -0.5957197E+00 -0.1742555E+00
108 2.514514 0.878703 9.166318 0.2368279E+00 0.9722261E+00 0.3917198E+01 0.6425408E+01 0.2133571E-02 0.4223273E+00 -0.6015980E+00 -0.1792707E+00
109 2.530841 6.523205 9.484323 0.8713088E-01 0.3441138E+00 0.4126370E+00 0.3429240E+01 0.1719256E-01 0.1065210E+00 -0.1270136E+00 -0.2049255E-01
110 2.693273 7.045190 7.689118 0.1417105E+00 0.5908487E+00 0.1299901E+01 0.4492348E+01 0.3645665E-01 0.2090705E+00 -0.2704289E+00 -0.6135836E-01
111 1.663070 7.269784 8.613219 0.2348323E+00 0.9888056E+00 0.3918107E+01 0.6229195E+01 0.6058436E-02 0.4214452E+00 -0.5956890E+00 -0.1742438E+00
112 4.409259 8.198480 9.109145 0.1253344E+00 0.5146760E+00 0.9717929E+00 0.4202713E+01 0.8939893E-02 0.1759058E+00 -0.2231426E+00 -0.4723680E-01
113 6.112546 7.527785 9.024354 0.1247922E+00 0.5123829E+00 0.9621839E+00 0.4191129E+01 0.8706053E-02 0.1748748E+00 -0.2216538E+00 -0.4677905E-01
115 4.767159 6.398099 10.761241 0.1884100E+00 0.8039283E+00 0.2476308E+01 0.5307654E+01 0.6950196E-01 0.3117786E+00 -0.4225751E+00 -0.1107965E+00
116 4.711810 6.910581 5.534970 0.2367377E+00 0.9716706E+00 0.3913215E+01 0.6424999E+01 0.2057026E-02 0.4220694E+00 -0.6012211E+00 -0.1791517E+00
117 2.263468 5.977865 8.418296 0.8801966E-01 0.3472232E+00 0.4219379E+00 0.3456505E+01 0.1754112E-01 0.1078780E+00 -0.1289502E+00 -0.2107218E-01
119 2.988571 7.647259 8.869387 0.1412878E+00 0.5887059E+00 0.1290728E+01 0.4486311E+01 0.3568431E-01 0.2081642E+00 -0.2691520E+00 -0.6098775E-01
120 4.457639 5.753650 9.640667 0.7085198E-01 0.2941331E+00 0.2610371E+00 0.2842208E+01 0.2093804E-01 0.8385501E-01 -0.9417673E-01 -0.1032172E-01
121 5.907635 3.737232 10.065626 0.8806318E-01 0.3473773E+00 0.4223942E+00 0.3457820E+01 0.1756243E-01 0.1079449E+00 -0.1290455E+00 -0.2110056E-01
124 6.104802 4.465721 8.228737 0.8777790E-01 0.3463085E+00 0.4193332E+00 0.3449785E+01 0.1741503E-01 0.1074968E+00 -0.1284165E+00 -0.2091970E-01
126 3.181536 2.257687 11.673860 0.1366384E+00 0.5717222E+00 0.1202641E+01 0.4369007E+01 0.2842190E-01 0.1993644E+00 -0.2557984E+00 -0.5643391E-01
128 4.922450 7.034369 8.831575 0.3658694E-01 0.1590432E+00 0.5490725E-01 0.1747062E+01 0.4868092E-01 0.3808463E-01 -0.3640846E-01 0.1676172E-02
129 4.989497 7.457277 6.810056 0.1366516E+00 0.5717991E+00 0.1202946E+01 0.4369122E+01 0.2841507E-01 0.1993940E+00 -0.2558383E+00 -0.5644425E-01
131 5.656631 8.836187 9.317598 0.2368274E+00 0.9722261E+00 0.3917185E+01 0.6425385E+01 0.2132376E-02 0.4223263E+00 -0.6015961E+00 -0.1792698E+00
132 5.320276 8.131734 8.137770 0.1349133E+00 0.5646453E+00 0.1169440E+01 0.4331073E+01 0.2681504E-01 0.1960042E+00 -0.2508471E+00 -0.5484289E-01
133 5.210220 7.622215 9.960901 0.8043484E-01 0.3391702E+00 0.3690328E+00 0.3045106E+01 0.2523879E-01 0.9956209E-01 -0.1143316E+00 -0.1476954E-01
134 6.372235 5.010851 9.294861 0.8727497E-01 0.3444790E+00 0.4139648E+00 0.3435051E+01 0.1724004E-01 0.1067175E+00 -0.1273152E+00 -0.2059771E-01
135 5.182548 2.067873 9.614544 0.1412522E+00 0.5885489E+00 0.1289996E+01 0.4485620E+01 0.3564515E-01 0.2080918E+00 -0.2690463E+00 -0.6095454E-01
136 3.459216 2.804404 12.948912 0.2367365E+00 0.9716791E+00 0.3913216E+01 0.6424888E+01 0.2060235E-02 0.4220686E+00 -0.6012174E+00 -0.1791488E+00
137 7.438042 4.994999 8.328206 0.2348165E+00 0.9882555E+00 0.3915984E+01 0.6231962E+01 0.5961216E-02 0.4213247E+00 -0.5955855E+00 -0.1742608E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
40 2.953883 3.687498 11.003506 0.2560999E-01 0.9207973E-01 0.1036316E-01 0.1665194E+01 -0.2603252E+01 0.2173540E-01 -0.2045086E-01 0.1284535E-02
43 2.646127 4.359205 9.295920 0.2702729E-01 0.9929927E-01 0.1094841E-01 0.1689162E+01 -0.2055327E+01 0.2353874E-01 -0.2225265E-01 0.1286082E-02
46 3.980519 7.668765 7.830297 0.1374716E-01 0.5600498E-01 0.1820219E-02 0.9706775E+00 -0.1138212E+01 0.1159928E-01 -0.9197313E-02 0.2401966E-02
49 3.160350 5.767325 8.443714 0.2714805E-01 0.9978177E-01 0.1106784E-01 0.1693531E+01 -0.2058118E+01 0.2367128E-01 -0.2239711E-01 0.1274168E-02
50 2.858561 4.792675 10.145976 0.2709560E-01 0.9962782E-01 0.1099051E-01 0.1690689E+01 -0.2045296E+01 0.2362296E-01 -0.2233896E-01 0.1283998E-02
51 3.373004 6.202595 9.295670 0.2705455E-01 0.9939020E-01 0.1098101E-01 0.1690455E+01 -0.2059085E+01 0.2356564E-01 -0.2228373E-01 0.1281908E-02
53 4.190518 2.046262 10.653653 0.1374603E-01 0.5599941E-01 0.1819711E-02 0.9706412E+00 -0.1138133E+01 0.1159804E-01 -0.9196229E-02 0.2401812E-02
58 3.839958 3.983555 11.243162 0.2442466E-01 0.8800700E-01 0.7075637E-02 0.1609942E+01 -0.1622212E+01 0.2057142E-01 -0.1914110E-01 0.1430326E-02
60 4.085463 4.857425 9.241906 0.2723314E-01 0.1002341E+00 0.1499622E-01 0.1694705E+01 -0.1254227E+02 0.2378347E-01 -0.2250843E-01 0.1275041E-02
62 4.797992 3.512451 9.188200 0.2705001E-01 0.9936730E-01 0.1097670E-01 0.1690371E+01 -0.2059355E+01 0.2355987E-01 -0.2227791E-01 0.1281958E-02
64 5.217177 6.027454 7.480416 0.2560355E-01 0.9204594E-01 0.1035463E-01 0.1665107E+01 -0.2602611E+01 0.2172709E-01 -0.2044269E-01 0.1284396E-02
65 5.550761 6.702829 8.808246 0.2566293E-01 0.9229514E-01 0.1044116E-01 0.1667035E+01 -0.2623081E+01 0.2179332E-01 -0.2051286E-01 0.1280461E-02
71 2.312213 5.675926 9.268368 0.3550967E-01 0.1347569E+00 0.2783188E-01 0.1961733E+01 -0.1024133E+02 0.3347435E-01 -0.3325949E-01 0.2148630E-03
73 2.234447 5.463595 9.396337 0.3550501E-01 0.1347096E+00 0.2774029E-01 0.1961992E+01 -0.9648597E+01 0.3346407E-01 -0.3325074E-01 0.2133336E-03
79 4.331088 5.731617 7.240838 0.2442679E-01 0.8802856E-01 0.7079115E-02 0.1609781E+01 -0.1622227E+01 0.2057587E-01 -0.1914460E-01 0.1431267E-02
82 5.312380 4.922269 8.337917 0.2709601E-01 0.9962890E-01 0.1099231E-01 0.1690714E+01 -0.2045770E+01 0.2362332E-01 -0.2233941E-01 0.1283909E-02
83 5.010605 3.947779 10.040246 0.2714767E-01 0.9977757E-01 0.1106898E-01 0.1693562E+01 -0.2058771E+01 0.2367041E-01 -0.2239642E-01 0.1273986E-02
84 5.524909 5.355730 9.187970 0.2702617E-01 0.9929731E-01 0.1094786E-01 0.1689079E+01 -0.2055308E+01 0.2353793E-01 -0.2225152E-01 0.1286403E-02
89 2.215955 2.823162 10.751718 0.1373662E-01 0.5596219E-01 0.1818513E-02 0.9701789E+00 -0.1138737E+01 0.1158925E-01 -0.9187961E-02 0.2401294E-02
96 3.931643 2.495345 9.610259 0.2571455E-01 0.9256179E-01 0.1048868E-01 0.1667809E+01 -0.2613940E+01 0.2185927E-01 -0.2057810E-01 0.1281176E-02
97 5.955094 6.891761 7.732123 0.1373684E-01 0.5596129E-01 0.1818568E-02 0.9702200E+00 -0.1138794E+01 0.1158916E-01 -0.9188004E-02 0.2401159E-02
101 3.284884 2.658061 10.567387 0.2282049E-01 0.7562715E-01 0.8155058E-02 0.1672927E+01 -0.6462059E+01 0.1787614E-01 -0.1684549E-01 0.1030649E-02
102 2.620304 3.012024 9.675646 0.2566305E-01 0.9229828E-01 0.1044107E-01 0.1666992E+01 -0.2622506E+01 0.2179390E-01 -0.2051323E-01 0.1280670E-02
103 3.277380 2.837667 8.985702 0.2451929E-01 0.8839095E-01 0.7203754E-02 0.1613312E+01 -0.1636602E+01 0.2067358E-01 -0.1924943E-01 0.1424154E-02
106 5.859018 4.039692 9.215134 0.3551063E-01 0.1347553E+00 0.2784668E-01 0.1961845E+01 -0.1037614E+02 0.3347459E-01 -0.3326036E-01 0.2142319E-03
114 4.886074 7.056757 7.916359 0.2281965E-01 0.7562330E-01 0.8154179E-02 0.1672909E+01 -0.6463091E+01 0.1787517E-01 -0.1684452E-01 0.1030654E-02
118 4.239388 7.219650 8.873682 0.2571271E-01 0.9254665E-01 0.1048468E-01 0.1667883E+01 -0.2613443E+01 0.2185598E-01 -0.2057530E-01 0.1280678E-02
123 4.893624 6.877285 9.498200 0.2452131E-01 0.8840153E-01 0.7205851E-02 0.1613341E+01 -0.1636680E+01 0.2067616E-01 -0.1925195E-01 0.1424218E-02
125 5.936604 4.251341 9.087567 0.3550491E-01 0.1346968E+00 0.2773340E-01 0.1962170E+01 -0.9633832E+01 0.3346188E-01 -0.3324957E-01 0.2123167E-03
127 3.910076 6.542631 7.543660 0.2564134E-01 0.9221218E-01 0.1036310E-01 0.1666196E+01 -0.2580597E+01 0.2177051E-01 -0.2048798E-01 0.1282532E-02
130 4.261167 3.172305 10.940174 0.2564138E-01 0.9220655E-01 0.1036477E-01 0.1666302E+01 -0.2582596E+01 0.2176959E-01 -0.2048754E-01 0.1282048E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 3.242222 5.189423 9.283806 0.1476930E-01 0.6111134E-01 0.1252096E-02 0.1002515E+01 -0.1232786E+00 0.1273793E-01 -0.1019803E-01 0.2539901E-02
47 4.928777 4.525487 9.200129 0.1476831E-01 0.6110510E-01 0.1251829E-02 0.1002506E+01 -0.1232801E+00 0.1273661E-01 -0.1019694E-01 0.2539666E-02
70 2.392953 2.917959 10.658937 0.1360151E-01 0.5183425E-01 0.1113574E-02 0.1030327E+01 -0.7670359E+00 0.1086430E-01 -0.8770040E-02 0.2094261E-02
93 4.052626 7.476776 7.910218 0.1361387E-01 0.5190085E-01 0.1117544E-02 0.1030564E+01 -0.7684626E+00 0.1087877E-01 -0.8782333E-02 0.2096440E-02
95 4.118462 2.238135 10.573784 0.1361300E-01 0.5189931E-01 0.1117598E-02 0.1030484E+01 -0.7686716E+00 0.1087828E-01 -0.8781727E-02 0.2096550E-02
122 5.778006 6.796907 7.824949 0.1360153E-01 0.5182992E-01 0.1113283E-02 0.1030415E+01 -0.7668764E+00 0.1086358E-01 -0.8769688E-02 0.2093895E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 133 1 14 2.038583 2.039471 23
2 115 1 18 1.720260 1.720552 21
3 80 2 3 2.045355 2.046283 26
4 59 2 8 1.718468 1.718751 21
5 63 3 5 1.877940 1.878754 21
6 129 3 6 1.840971 1.841428 26
7 116 3 7 1.635329 1.635346 20
8 78 3 30 2.375415 2.375499 27
9 92 3 38 1.877774 1.878587 21
10 137 4 28 1.637712 1.637741 20
11 98 5 28 1.828746 1.829293 21
12 132 6 14 1.845758 1.846202 21
13 105 8 11 2.106530 2.107117 25
14 48 8 12 1.933321 1.933884 23
15 104 8 23 1.720227 1.720521 21
16 77 8 30 2.101658 2.102261 25
17 57 8 31 1.931798 1.932357 23
18 107 9 10 1.637665 1.637694 20
19 54 9 11 2.271135 2.271205 27
20 85 9 13 1.828426 1.828969 21
21 135 9 20 1.829645 1.830198 21
22 86 9 31 2.023805 2.024655 24
23 121 9 37 2.019828 2.020641 23
24 76 11 18 2.101662 2.102260 25
25 45 11 21 2.273106 2.273162 25
26 39 11 22 2.372626 2.372708 27
27 55 11 33 2.375301 2.375382 27
28 117 12 15 2.020012 2.020826 23
29 72 12 19 2.481755 2.484325 27
30 69 12 21 2.023156 2.023979 23
31 61 13 33 1.877809 1.878621 21
32 113 14 16 1.878270 1.879090 21
33 131 14 17 1.635179 1.635195 21
34 128 14 30 2.372635 2.372715 27
35 112 14 32 1.876618 1.877434 21
36 109 15 19 2.023788 2.024617 23
37 111 15 29 1.637678 1.637708 20
38 75 15 30 2.271087 2.271143 25
39 119 15 32 1.829548 1.830124 24
40 110 15 38 1.828359 1.828926 23
41 99 16 28 1.828434 1.828984 21
42 52 18 19 1.931672 1.932230 23
43 120 18 30 2.106505 2.107086 25
44 81 18 34 1.718455 1.718734 21
45 74 18 37 1.933466 1.934029 24
46 100 19 21 2.021132 2.021948 23
47 94 20 22 1.876537 1.877353 21
48 88 21 24 1.637702 1.637731 20
49 67 21 25 1.828438 1.829012 23
50 68 21 35 1.828797 1.829367 23
51 91 22 23 2.038658 2.039547 23
52 41 22 25 1.878323 1.879238 24
53 90 22 26 1.845770 1.846244 23
54 108 22 27 1.635178 1.635192 20
55 126 26 33 1.841012 1.841467 23
56 87 28 30 2.273134 2.273191 25
57 124 28 31 2.021031 2.021845 23
58 134 28 37 2.023196 2.024020 23
59 66 31 37 2.481833 2.484410 27
60 56 33 34 2.045535 2.046453 23
61 42 33 35 1.877855 1.878759 23
62 136 33 36 1.635330 1.635346 21

Timing

Factor
Cpu 14792.93
System 884.57
Elapsed 16041.62


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