GENERAL INFO

Title: /AsTaW As01Ta07W02O34-3H-iso-92461
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114794
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO34Ta7W2
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: -13
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.77
System 0.05
Elapsed 1.91

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.07
Elapsed 2.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.70
System 0.08
Elapsed 3.78

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.09
Elapsed 3.44

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 1.97

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -286.7035 eV
Kinetic Energy 359.4271 eV
Coulomb (Steric+OrbInt) Energy 118.3708 eV
XC Energy -403.5116 eV
Solvation -207.8008 eV
Total Bonding Energy -420.2180 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050369
Orthogonalized Fragments: 0.00037208930496
SCF: 0.00024906519392

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
-46.31316429 -2.11781503 -1.95879722 46.40292247

Quadrupole moment

XX YY ZZ XY XZ YZ
132.29827914 34.31958546 4.57630122 -20.54778585 -24.14931988 -111.75049328

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.653249 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.007 41.079 219.293 309.379
Internal Energy (kcal.mol-1): 0.889 0.889 118.376 120.154
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 195.823 201.785
G (kJ.mol-1 // kcal.mol-1) -40425.6 // -9661.9

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.636757 -3.123450 -1.928174
Ta -0.492078 3.173258 1.763421
Ta 3.027612 -0.645970 1.930925
Ta -0.142501 -0.171811 -3.659084
Ta 2.532810 2.614458 0.054129
Ta -0.094669 -0.134111 3.695684
Ta 3.033216 -0.555414 -1.949679
O -0.109315 0.139760 -5.484793
O 3.979246 3.742731 0.009306
O -0.023913 0.086645 5.534411
O 0.507578 -0.738885 -1.400547
O -1.912981 0.023554 -0.027174
O 0.266505 1.677281 0.005202
O 0.494675 -0.737589 1.397878
O -1.252001 -3.171314 1.417527
O -0.014395 1.776679 -2.921271
O -1.910210 -0.320480 3.429402
O 2.990627 1.364333 -1.377346
O -2.238512 2.336007 -1.584894
O 3.275138 -0.949930 -0.016507
O -2.318126 2.317225 1.536081
O 0.992453 -3.389415 0.044199
O -0.025773 1.781132 3.047722
O -1.321128 -3.212980 -1.315281
O 3.050448 1.336501 1.388249
O -1.958006 -0.224058 -3.346284
O 2.002102 -0.126754 -3.538489
O -0.898875 4.496214 -2.890426
O 1.381641 3.612530 -1.432004
O 0.169920 -2.193852 3.550987
O 2.492269 -2.499067 -2.161754
O -0.877320 4.071505 -0.079483
O 2.418080 -2.524983 2.127320
O 0.748294 -4.806222 2.555234
O 2.040745 -0.133890 3.520046
O 0.065155 -2.192475 -3.577820
O 1.398752 3.642453 1.390160
O 0.827412 -4.832953 -2.569423
O 4.750513 -0.662819 -2.606056
O -0.989325 4.563650 2.843470
O 4.746503 -0.809413 2.570996
W 0.506989 -3.147456 1.910318
W -0.438239 3.205543 -1.750497
As -0.226352 -0.016788 -0.004367
H -2.225270 1.443040 1.064153
H -2.159252 1.401905 -1.245332
H -1.337498 -3.130424 -0.315939

Total CPs

Type CP Number
3,-3 47
3,-1 70
3,+1 34
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.636757 -3.123450 -1.928174 0.3882647E+07
2 -0.492078 3.173258 1.763421 0.3882647E+07
3 3.027612 -0.645970 1.930925 0.3882647E+07
4 -0.142501 -0.171811 -3.659084 0.3882647E+07
5 2.532810 2.614458 0.054129 0.3882647E+07
6 -0.094669 -0.134111 3.695684 0.3882647E+07
7 3.033216 -0.555414 -1.949679 0.3882647E+07
8 -0.109315 0.139760 -5.484793 0.3189626E+03
9 3.979246 3.742731 0.009306 0.3189942E+03
10 -0.023913 0.086645 5.534411 0.3189588E+03
11 0.507578 -0.738885 -1.400547 0.3190100E+03
12 -1.912981 0.023554 -0.027174 0.3191442E+03
13 0.266505 1.677281 0.005202 0.3189718E+03
14 0.494675 -0.737589 1.397878 0.3190477E+03
15 -1.252001 -3.171314 1.417527 0.3190755E+03
16 -0.014395 1.776679 -2.921271 0.3188550E+03
17 -1.910210 -0.320480 3.429402 0.3190172E+03
18 2.990627 1.364333 -1.377346 0.3188115E+03
19 -2.238512 2.336007 -1.584894 0.3186480E+03
20 3.275138 -0.949930 -0.016507 0.3188175E+03
21 -2.318126 2.317225 1.536081 0.3186214E+03
22 0.992453 -3.389415 0.044199 0.3188261E+03
23 -0.025773 1.781132 3.047722 0.3187869E+03
24 -1.321128 -3.212980 -1.315281 0.3186419E+03
25 3.050448 1.336501 1.388249 0.3188219E+03
26 -1.958006 -0.224058 -3.346284 0.3190257E+03
27 2.002102 -0.126754 -3.538489 0.3188666E+03
28 -0.898875 4.496214 -2.890426 0.3191130E+03
29 1.381641 3.612530 -1.432004 0.3189074E+03
30 0.169920 -2.193852 3.550987 0.3188550E+03
31 2.492269 -2.499067 -2.161754 0.3188293E+03
32 -0.877320 4.071505 -0.079483 0.3188812E+03
33 2.418080 -2.524983 2.127320 0.3188541E+03
34 0.748294 -4.806222 2.555234 0.3190673E+03
35 2.040745 -0.133890 3.520046 0.3188666E+03
36 0.065155 -2.192475 -3.577820 0.3188094E+03
37 1.398752 3.642453 1.390160 0.3188312E+03
38 0.827412 -4.832953 -2.569423 0.3189913E+03
39 4.750513 -0.662819 -2.606056 0.3189740E+03
40 -0.989325 4.563650 2.843470 0.3190072E+03
41 4.746503 -0.809413 2.570996 0.3189756E+03
42 0.506989 -3.147456 1.910318 0.4361415E+07
43 -0.438239 3.205543 -1.750497 0.4361415E+07
44 -0.226352 -0.016788 -0.004367 0.4276098E+05
45 -2.225270 1.443040 1.064153 0.4441066E+00
46 -2.159252 1.401905 -1.245332 0.4427179E+00
47 -1.337498 -3.130424 -0.315939 0.4411344E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -2.092747 0.974234 0.692308 0.3668283E-01 0.1055188E+00 0.5096628E-01 0.2644771E+01 0.4578271E-02 0.2921451E-01 -0.3204932E-01 -0.2834812E-02
49 -2.050981 0.993132 2.470252 0.6228144E-02 0.2134065E-01 0.7452255E-03 0.6807747E+00 0.2564016E+00 0.4162115E-02 -0.2989068E-02 0.1173047E-02
53 -2.252046 2.212327 -0.034461 0.8283197E-02 0.3107169E-01 0.1519928E-02 0.7520470E+00 0.1238552E+01 0.6152255E-02 -0.4536588E-02 0.1615667E-02
54 -1.845289 0.068969 -1.715863 0.5893521E-02 0.1936440E-01 0.5475790E-03 0.6842799E+00 0.1060845E+01 0.3779512E-02 -0.2717923E-02 0.1061589E-02
55 -1.722324 -0.052655 1.722205 0.4508364E-02 0.1490256E-01 0.3099038E-03 0.5689191E+00 0.1408441E+01 0.2837025E-02 -0.1948410E-02 0.8886156E-03
59 -2.060452 0.969753 -2.378301 0.8515263E-02 0.3049306E-01 0.1613676E-02 0.8024333E+00 0.3973525E+00 0.6101703E-02 -0.4580142E-02 0.1521561E-02
61 -2.047321 0.951611 -0.814311 0.3390634E-01 0.1001647E+00 0.4241599E-01 0.2443618E+01 0.8613015E-02 0.2689263E-01 -0.2874408E-01 -0.1851455E-02
63 -2.176184 1.611603 -1.322532 0.3174765E+00 -0.1589990E+01 0.5559811E+01 -0.6403315E+01 0.4521396E-02 0.1592186E+00 -0.7159347E+00 -0.5567161E+00
66 -1.376936 2.726411 -1.649450 0.1250083E+00 0.4680493E+00 0.7716135E+00 0.4601360E+01 0.8761711E-01 0.1677442E+00 -0.2184761E+00 -0.5073187E-01
67 -1.446409 2.707484 1.631008 0.1161730E+00 0.4580889E+00 0.7094009E+00 0.4160757E+01 0.7879616E-01 0.1557647E+00 -0.1970071E+00 -0.4124245E-01
73 1.028537 -0.134811 3.594203 0.8654678E-01 0.3616294E+00 0.3843572E+00 0.3226767E+01 0.8297290E-02 0.1088922E+00 -0.1273769E+00 -0.1848479E-01
75 -1.114625 -0.200575 -3.490248 0.1843474E+00 0.7404897E+00 0.1902593E+01 0.5556770E+01 0.8742754E-02 0.2948621E+00 -0.4046017E+00 -0.1097396E+00
77 -1.333640 -3.149618 -0.542813 0.3132770E+00 -0.1516479E+01 0.5250608E+01 -0.6566355E+01 0.5217754E-02 0.1621593E+00 -0.7034384E+00 -0.5412791E+00
78 -1.302550 -3.153743 0.263800 0.4267833E-01 0.1200303E+00 0.7262565E-01 0.2992275E+01 0.4075038E-02 0.3497019E-01 -0.3993282E-01 -0.4962625E-02
82 -0.118279 2.374783 0.870318 0.4313124E-01 0.1755351E+00 0.7748080E-01 0.2082424E+01 0.1514822E-01 0.4448661E-01 -0.4508945E-01 -0.6028455E-03
86 -0.249730 2.425582 2.439739 0.1364504E+00 0.5724204E+00 0.1051875E+01 0.4353674E+01 0.1117530E-01 0.1992422E+00 -0.2553794E+00 -0.5613713E-01
88 -0.078521 0.850372 -3.264004 0.9502255E-01 0.4075241E+00 0.4970794E+00 0.3345834E+01 0.4213420E-02 0.1247335E+00 -0.1475860E+00 -0.2285248E-01
90 -0.388788 -3.167798 -1.591047 0.1099283E+00 0.4322839E+00 0.6253309E+00 0.4021242E+01 0.9740300E-01 0.1444772E+00 -0.1808835E+00 -0.3640625E-01
91 -0.123558 -0.005988 -4.635646 0.1805673E+00 0.6884975E+00 0.1753284E+01 0.5773549E+01 0.2255055E-01 0.2803777E+00 -0.3886309E+00 -0.1082533E+00
92 0.166376 -0.442390 -2.479123 0.4336292E-01 0.1795624E+00 0.8119563E-01 0.2053976E+01 0.1527004E-01 0.4529443E-01 -0.4569826E-01 -0.4038332E-03
93 0.125667 -0.366302 -0.676672 0.1715295E+00 0.4235098E+00 0.1025184E+01 0.8616176E+01 0.9844426E-02 0.2226281E+00 -0.3393787E+00 -0.1167506E+00
94 0.119344 -0.366012 0.671078 0.1722921E+00 0.4215066E+00 0.1026985E+01 0.8721368E+01 0.7405481E-02 0.2234225E+00 -0.3414684E+00 -0.1180459E+00
95 -1.066597 -0.236089 3.551909 0.1837330E+00 0.7360592E+00 0.1885763E+01 0.5559201E+01 0.7455883E-02 0.2931724E+00 -0.4023300E+00 -0.1091576E+00
96 -0.055859 -0.016810 4.679081 0.1801544E+00 0.6848827E+00 0.1740871E+01 0.5781913E+01 0.2104830E-01 0.2791443E+00 -0.3870679E+00 -0.1079236E+00
97 0.012553 0.795735 -0.000720 0.1607933E+00 0.3825637E+00 0.8593279E+00 0.8564245E+01 0.5133653E-02 0.2002760E+00 -0.3049111E+00 -0.1046351E+00
99 -0.686340 3.900461 -2.363307 0.2160791E+00 0.8057742E+00 0.2517942E+01 0.6654074E+01 0.7578885E-02 0.3576991E+00 -0.5139546E+00 -0.1562555E+00
100 -0.669216 3.651356 -0.853653 0.1483329E+00 0.5730480E+00 0.1139270E+01 0.4998250E+01 0.3273049E-01 0.2148512E+00 -0.2864404E+00 -0.7158922E-01
101 -0.691584 3.636515 0.788873 0.9889056E-01 0.4034964E+00 0.5094066E+00 0.3611588E+01 0.1333570E-01 0.1279687E+00 -0.1550633E+00 -0.2709459E-01
102 -0.758501 3.918369 2.341070 0.1911699E+00 0.7343795E+00 0.1988477E+01 0.5952851E+01 0.3854107E-02 0.3045487E+00 -0.4255026E+00 -0.1209539E+00
104 -0.435276 -3.154831 1.641487 0.1934934E+00 0.7557231E+00 0.2048205E+01 0.5902382E+01 0.1882884E-01 0.3118108E+00 -0.4346908E+00 -0.1228800E+00
106 -0.059617 0.875189 3.346846 0.1128669E+00 0.4746137E+00 0.7057051E+00 0.3827226E+01 0.7288289E-02 0.1547878E+00 -0.1909223E+00 -0.3613443E-01
107 -0.092814 2.397799 -0.857469 0.4408982E-01 0.1662745E+00 0.6916268E-01 0.2280438E+01 0.2087178E-01 0.4351151E-01 -0.4545441E-01 -0.1942900E-02
110 0.488201 -1.911163 1.623078 0.3992694E-01 0.1520298E+00 0.5590163E-01 0.2114111E+01 0.1705985E-01 0.3873030E-01 -0.3945314E-01 -0.7228465E-03
111 0.048361 -1.215305 3.609420 0.9907607E-01 0.4044340E+00 0.5157454E+00 0.3614488E+01 0.1912198E-01 0.1283149E+00 -0.1555213E+00 -0.2720641E-01
113 0.553864 -1.897325 -1.626466 0.4050400E-01 0.1678455E+00 0.6882851E-01 0.1961251E+01 0.2332007E-01 0.4169040E-01 -0.4141940E-01 0.2709916E-03
115 -0.028807 -1.236268 -3.606130 0.1130437E+00 0.4494339E+00 0.6681461E+00 0.4052207E+01 0.1073755E-01 0.1507889E+00 -0.1892194E+00 -0.3843046E-01
117 1.618380 -2.782289 -2.047748 0.1318285E+00 0.5383605E+00 0.9516037E+00 0.4370744E+01 0.2489912E-01 0.1877699E+00 -0.2409497E+00 -0.5317978E-01
119 0.182436 -0.420951 2.497298 0.4016106E-01 0.1656926E+00 0.6790425E-01 0.1958778E+01 0.1779608E-01 0.4113857E-01 -0.4085398E-01 0.2845877E-03
120 0.532770 3.411540 -1.570621 0.1636039E+00 0.6349931E+00 0.1423881E+01 0.5310885E+01 0.3881224E-01 0.2463478E+00 -0.3339474E+00 -0.8759955E-01
121 0.510199 3.413900 1.559210 0.1285275E+00 0.5181898E+00 0.8901137E+00 0.4352955E+01 0.1601571E-01 0.1803507E+00 -0.2311539E+00 -0.5080323E-01
124 1.375910 2.100164 0.030682 0.4009491E-01 0.1643213E+00 0.6655030E-01 0.1969706E+01 0.2710608E-01 0.4087290E-01 -0.4066549E-01 0.2074130E-03
127 1.731154 -0.674546 1.636441 0.2900021E-01 0.1162767E+00 0.2955942E-01 0.1622267E+01 0.7200097E-01 0.2723911E-01 -0.2540905E-01 0.1830063E-02
129 0.813523 -3.257021 -0.881318 0.1132569E+00 0.4828945E+00 0.7177517E+00 0.3783280E+01 0.1113369E-01 0.1566043E+00 -0.1924850E+00 -0.3588068E-01
130 1.513661 -2.803656 2.018696 0.1183185E+00 0.4699070E+00 0.7076232E+00 0.4181725E+01 0.1013512E-01 0.1601937E+00 -0.2029107E+00 -0.4271698E-01
133 1.739796 -0.632934 -1.649446 0.2899038E-01 0.1163159E+00 0.2945391E-01 0.1620805E+01 0.8852445E-01 0.2724120E-01 -0.2540343E-01 0.1837767E-02
135 0.985374 -0.148138 -3.586335 0.8552885E-01 0.3567578E+00 0.3732509E+00 0.3206964E+01 0.1036288E-01 0.1071309E+00 -0.1250723E+00 -0.1794141E-01
137 2.475559 -0.327688 -2.788009 0.1436521E+00 0.5721556E+00 0.1115537E+01 0.4745542E+01 0.1373649E-01 0.2084921E+00 -0.2739454E+00 -0.6545323E-01
138 3.951968 -0.613213 -2.301549 0.1856257E+00 0.6990900E+00 0.1836848E+01 0.5954021E+01 0.2231572E-02 0.2899482E+00 -0.4051239E+00 -0.1151757E+00
139 2.493744 -0.372641 2.769752 0.1444010E+00 0.5766482E+00 0.1131283E+01 0.4749549E+01 0.1566889E-01 0.2102255E+00 -0.2762889E+00 -0.6606344E-01
140 3.154686 -0.759868 -0.922269 0.1246101E+00 0.5269335E+00 0.8730951E+00 0.4065491E+01 0.2288913E-01 0.1770824E+00 -0.2224314E+00 -0.4534901E-01
141 3.035663 0.398548 1.638456 0.1042950E+00 0.4426350E+00 0.5997220E+00 0.3597550E+01 0.1929368E-01 0.1401226E+00 -0.1695864E+00 -0.2946381E-01
142 3.306719 3.219287 0.030089 0.1887751E+00 0.7179310E+00 0.1920323E+01 0.5962636E+01 0.3106620E-02 0.2980202E+00 -0.4165577E+00 -0.1185375E+00
143 2.738445 -1.579699 -2.057343 0.1139261E+00 0.4654077E+00 0.6967560E+00 0.3964164E+01 0.2122126E-02 0.1544410E+00 -0.1925300E+00 -0.3808905E-01
144 2.694926 -1.638186 2.031019 0.1272145E+00 0.5169384E+00 0.8828336E+00 0.4289453E+01 0.2678969E-01 0.1785473E+00 -0.2278601E+00 -0.4931276E-01
145 3.152021 -0.801371 0.895708 0.1247987E+00 0.5303296E+00 0.8787216E+00 0.4049649E+01 0.1623504E-01 0.1778736E+00 -0.2231649E+00 -0.4529124E-01
146 3.005561 0.459035 -1.639729 0.1191285E+00 0.5021002E+00 0.7964662E+00 0.3958360E+01 0.1740420E-01 0.1664956E+00 -0.2074661E+00 -0.4097054E-01
147 3.947147 -0.733866 2.274143 0.1856327E+00 0.6998359E+00 0.1839653E+01 0.5948045E+01 0.2445000E-02 0.2900833E+00 -0.4052076E+00 -0.1151243E+00
149 -2.245768 1.640579 1.170926 0.3171786E+00 -0.1566873E+01 0.5481512E+01 -0.6487628E+01 0.9314925E-03 0.1624082E+00 -0.7165346E+00 -0.5541264E+00
150 -1.043388 0.001729 -0.015247 0.1907334E+00 0.5075535E+00 0.1350182E+01 0.8580431E+01 0.5223646E-02 0.2660518E+00 -0.4052151E+00 -0.1391634E+00
151 0.760019 -3.264573 0.916201 0.1411294E+00 0.5695157E+00 0.1070430E+01 0.4628815E+01 0.1747064E-01 0.2047603E+00 -0.2671416E+00 -0.6238132E-01
152 -0.219966 2.432450 -2.365501 0.1585068E+00 0.6551572E+00 0.1396303E+01 0.4882936E+01 0.1565613E-01 0.2424883E+00 -0.3211873E+00 -0.7869901E-01
153 0.332290 -2.619598 -2.796203 0.1295072E+00 0.5254910E+00 0.9098336E+00 0.4347149E+01 0.3140875E-01 0.1827647E+00 -0.2341566E+00 -0.5139191E-01
154 0.329902 -2.625524 2.774637 0.1492990E+00 0.5813610E+00 0.1168751E+01 0.4980378E+01 0.3913568E-01 0.2175351E+00 -0.2897299E+00 -0.7219482E-01
155 0.738847 -4.038407 -2.272143 0.1883947E+00 0.7173627E+00 0.1914664E+01 0.5947330E+01 0.5515308E-02 0.2973268E+00 -0.4153130E+00 -0.1179861E+00
156 0.636875 -4.039206 2.257727 0.2091289E+00 0.7697171E+00 0.2323783E+01 0.6596377E+01 0.8949563E-02 0.3398422E+00 -0.4872551E+00 -0.1474129E+00
157 1.297928 -0.439568 2.390866 0.2194414E-01 0.8176128E-01 0.1047893E-01 0.1449649E+01 0.1551063E+02 0.1856543E-01 -0.1669054E-01 0.1874891E-02
158 1.920462 3.134077 -0.722431 0.8816491E-01 0.3683701E+00 0.4066816E+00 0.3267044E+01 0.1172081E-01 0.1115401E+00 -0.1309876E+00 -0.1944755E-01
159 1.924692 3.151833 0.756296 0.1135866E+00 0.4653411E+00 0.6890809E+00 0.3945059E+01 0.1481162E-01 0.1540484E+00 -0.1917616E+00 -0.3771316E-01
160 2.770880 1.943183 -0.702288 0.1354766E+00 0.5687303E+00 0.1041301E+01 0.4329925E+01 0.1399958E-01 0.1973950E+00 -0.2526075E+00 -0.5521245E-01
161 2.803538 1.925997 0.759129 0.1486870E+00 0.6163233E+00 0.1256981E+01 0.4665800E+01 0.1886087E-01 0.2225389E+00 -0.2909971E+00 -0.6845812E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
50 -1.718450 1.128553 2.561784 0.5966240E-02 0.2236129E-01 0.4810555E-03 0.6048080E+00 -0.1749182E+01 0.4290394E-02 -0.2990465E-02 0.1299929E-02
52 -2.210081 1.894234 -0.047386 0.8116469E-02 0.3188277E-01 0.1215285E-02 0.7084932E+00 -0.2760269E+01 0.6254991E-02 -0.4539291E-02 0.1715700E-02
56 -1.899078 0.258181 -1.745448 0.5859854E-02 0.1916709E-01 0.4307429E-03 0.6847546E+00 -0.2843101E+01 0.3741380E-02 -0.2690987E-02 0.1050393E-02
57 -1.921339 2.644224 -0.020210 0.7358320E-02 0.2965786E-01 0.7358341E-03 0.6468016E+00 -0.1485804E+01 0.5742258E-02 -0.4070051E-02 0.1672207E-02
58 -1.900902 0.338701 1.793483 0.4305258E-02 0.1422179E-01 0.2004618E-03 0.5520659E+00 -0.1839945E+01 0.2697438E-02 -0.1839430E-02 0.8580089E-03
64 -1.592741 1.174984 -2.535509 0.7385782E-02 0.2985643E-01 0.7046872E-03 0.6465013E+00 -0.1420117E+01 0.5780331E-02 -0.4096554E-02 0.1683777E-02
65 -1.146024 1.464856 -0.728201 0.1050478E-01 0.4132456E-01 0.1430576E-02 0.8402011E+00 -0.1506149E+01 0.8334132E-02 -0.6337124E-02 0.1997007E-02
68 -1.349851 -0.078251 -1.717671 0.5472942E-02 0.1859780E-01 0.3343059E-03 0.6297761E+00 -0.1761328E+01 0.3587653E-02 -0.2525855E-02 0.1061798E-02
69 -1.171067 1.486675 0.680219 0.1058497E-01 0.4081591E-01 0.1463010E-02 0.8615219E+00 -0.1570978E+01 0.8267811E-02 -0.6331643E-02 0.1936168E-02
71 0.043511 0.944041 1.610403 0.7525343E-02 0.2766709E-01 0.6030628E-03 0.7197695E+00 -0.1430194E+01 0.5440929E-02 -0.3965085E-02 0.1475844E-02
74 1.609945 -0.664695 0.002684 0.6586662E-02 0.2431921E-01 0.4677939E-03 0.6558018E+00 -0.1434596E+01 0.4717727E-02 -0.3355650E-02 0.1362077E-02
76 1.502836 1.480625 2.223898 0.3945743E-02 0.1477246E-01 0.2403363E-03 0.4595949E+00 -0.2505988E+01 0.2744965E-02 -0.1796817E-02 0.9481486E-03
79 0.544886 -1.792437 -0.006416 0.7214835E-02 0.2797167E-01 0.5980602E-03 0.6636495E+00 -0.1398697E+01 0.5435419E-02 -0.3877921E-02 0.1557498E-02
81 -0.323826 2.840533 0.218397 0.2443482E-01 0.8927994E-01 0.1015358E-01 0.1588088E+01 -0.2824247E+01 0.2078767E-01 -0.1925536E-01 0.1532313E-02
84 0.051243 0.919952 -1.563802 0.8343619E-02 0.3207057E-01 0.8298354E-03 0.7375033E+00 -0.1455365E+01 0.6330601E-02 -0.4643560E-02 0.1687041E-02
85 -1.528253 -0.091488 1.722065 0.4488607E-02 0.1510084E-01 0.2646420E-03 0.5573542E+00 -0.3098484E+01 0.2867496E-02 -0.1959780E-02 0.9077154E-03
89 -0.461540 -3.237317 0.073439 0.1484172E-01 0.6653034E-01 0.3649875E-02 0.9283974E+00 -0.1485511E+01 0.1366200E-01 -0.1069141E-01 0.2970587E-02
98 1.467787 0.685336 -0.891049 0.6071366E-02 0.2231352E-01 0.3699272E-03 0.6240065E+00 -0.1370388E+01 0.4299078E-02 -0.3019775E-02 0.1279303E-02
103 1.401645 -1.506136 -2.930257 0.1082670E-01 0.4271933E-01 0.1077297E-02 0.8547036E+00 -0.1156410E+01 0.8641237E-02 -0.6602641E-02 0.2038596E-02
105 1.495566 0.677023 0.896450 0.5762936E-02 0.2081426E-01 0.3208562E-03 0.6132794E+00 -0.1366988E+01 0.4000917E-02 -0.2798269E-02 0.1202649E-02
108 1.008318 2.579705 0.595692 0.2443371E-01 0.8838901E-01 0.1088951E-01 0.1603973E+01 -0.4242735E+01 0.2063874E-01 -0.1918022E-01 0.1458517E-02
109 2.118240 -2.163384 -0.160202 0.5092145E-02 0.1953819E-01 0.4633975E-03 0.5315738E+00 -0.4471424E+01 0.3689114E-02 -0.2493681E-02 0.1195433E-02
112 0.246803 -1.338370 -2.523124 0.2440893E-01 0.9064084E-01 0.1213762E-01 0.1561483E+01 -0.8673559E+01 0.2100406E-01 -0.1934791E-01 0.1656148E-02
114 0.248469 -1.195914 2.599184 0.2397030E-01 0.9072064E-01 0.1026450E-01 0.1513664E+01 -0.2676621E+01 0.2084180E-01 -0.1900343E-01 0.1838364E-02
116 1.491743 1.403572 -2.225898 0.4533294E-02 0.1732913E-01 0.3452753E-03 0.4937718E+00 -0.3014707E+01 0.3244714E-02 -0.2157147E-02 0.1087568E-02
122 0.643423 3.539324 -0.011336 0.1140531E-01 0.4904169E-01 0.1389542E-02 0.8120070E+00 -0.1134918E+01 0.9832873E-02 -0.7405324E-02 0.2427549E-02
123 1.456425 -1.520585 2.956947 0.1125775E-01 0.4806917E-01 0.1424797E-02 0.8106481E+00 -0.1196429E+01 0.9635161E-02 -0.7253029E-02 0.2382132E-02
125 1.660157 -1.367966 -1.760255 0.2017653E-01 0.7020060E-01 0.6099271E-02 0.1467856E+01 -0.2670980E+01 0.1599361E-01 -0.1443708E-01 0.1556536E-02
126 1.618812 -1.393762 1.738378 0.2073438E-01 0.7486760E-01 0.7153689E-02 0.1440359E+01 -0.2964694E+01 0.1697111E-01 -0.1522532E-01 0.1745790E-02
128 1.092343 2.568765 -0.544708 0.2314012E-01 0.8508957E-01 0.8455312E-02 0.1521760E+01 -0.2255157E+01 0.1957684E-01 -0.1788129E-01 0.1695551E-02
132 1.454917 -0.465864 -2.278564 0.2239689E-01 0.8046923E-01 0.9087829E-02 0.1523922E+01 -0.4823877E+01 0.1852107E-01 -0.1692484E-01 0.1596234E-02
134 1.407764 -0.465398 2.309741 0.2192782E-01 0.7953878E-01 0.9408729E-02 0.1488310E+01 -0.1093634E+02 0.1818889E-01 -0.1649309E-01 0.1695800E-02
136 3.069514 0.585857 -0.000155 0.1129423E-01 0.4985765E-01 0.1672019E-02 0.7857945E+00 -0.1266977E+01 0.9942020E-02 -0.7419627E-02 0.2522393E-02
148 1.098724 -0.402504 2.526901 0.2187144E-01 0.7955649E-01 0.9156171E-02 0.1481608E+01 -0.6642761E+01 0.1817073E-01 -0.1645233E-01 0.1718395E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
51 1.302918 -1.410527 -2.739714 0.1070258E-01 0.4174574E-01 0.7252783E-03 0.8579896E+00 -0.7274024E+00 0.8450016E-02 -0.6463596E-02 0.1986420E-02
60 -1.511224 2.025958 -0.022784 0.6004553E-02 0.2479700E-01 0.2660355E-03 0.5512499E+00 -0.6717980E+00 0.4702389E-02 -0.3205529E-02 0.1496861E-02
62 -1.229871 0.624894 1.817813 0.3662584E-02 0.1292673E-01 0.7121395E-04 0.4639137E+00 -0.4650925E+00 0.2404325E-02 -0.1576968E-02 0.8273572E-03
70 -1.113073 0.655432 -1.782711 0.4394995E-02 0.1568280E-01 0.9947639E-04 0.5181476E+00 -0.3880843E+00 0.2952384E-02 -0.1984067E-02 0.9683164E-03
72 1.808892 0.352751 0.021976 0.3860392E-02 0.1384151E-01 0.7706041E-04 0.4729502E+00 -0.4292443E+00 0.2579683E-02 -0.1698988E-02 0.8806948E-03
80 0.607503 3.342159 -0.005968 0.1132041E-01 0.4797210E-01 0.1000354E-02 0.8198375E+00 -0.7809320E+00 0.9634072E-02 -0.7275119E-02 0.2358953E-02
83 1.192281 1.127633 1.744297 0.3332255E-02 0.1295883E-01 0.7279187E-04 0.3953160E+00 -0.1142247E+00 0.2373256E-02 -0.1506805E-02 0.8664512E-03
87 1.170873 1.102118 -1.682971 0.3721025E-02 0.1482983E-01 0.9533990E-04 0.4151909E+00 -0.2264434E+00 0.2728190E-02 -0.1748921E-02 0.9792690E-03
118 1.298576 -1.377907 2.682558 0.1084159E-01 0.4562457E-01 0.8009702E-03 0.8021142E+00 -0.5545553E+00 0.9128934E-02 -0.6851724E-02 0.2277210E-02
131 1.549194 -1.628660 0.003710 0.3843991E-02 0.1531208E-01 0.9493282E-04 0.4245052E+00 -0.2578000E+00 0.2822849E-02 -0.1817678E-02 0.1005171E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 113 1 13 2.445654 2.447743 29
2 129 1 24 2.021760 2.022150 26
3 90 1 26 2.053525 2.053884 25
4 117 1 33 1.971634 1.971848 27
5 153 1 39 1.978578 1.978831 26
6 155 1 41 1.835742 1.835746 24
7 91 2 5 1.852402 1.852410 23
8 82 3 15 2.429965 2.431879 27
9 67 3 23 2.029514 2.030098 27
10 86 3 25 1.950612 1.950843 26
11 101 3 34 2.086038 2.086247 25
12 121 3 40 1.983609 1.983805 25
13 102 3 43 1.829467 1.829471 25
14 127 4 16 2.590040 2.592142 29
15 145 4 22 1.986493 1.986694 27
16 141 4 27 2.055532 2.055663 26
17 144 4 35 1.985142 1.985346 27
18 139 4 38 1.939442 1.939679 25
19 147 4 44 1.841464 1.841470 25
20 92 5 13 2.417678 2.419893 27
21 88 5 18 2.087436 2.087591 25
22 75 5 28 1.842995 1.843017 25
23 135 5 29 2.148464 2.148700 28
24 115 5 39 2.032932 2.033100 27
25 142 6 8 1.834989 1.834992 25
26 124 6 15 2.452923 2.454929 29
27 160 6 20 1.954874 1.955076 26
28 161 6 27 1.918594 1.918806 27
29 158 6 31 2.128362 2.128606 28
30 159 6 40 2.031708 2.031916 27
31 96 7 9 1.853283 1.853292 23
32 119 7 16 2.447739 2.450129 29
33 95 7 19 1.844405 1.844430 24
34 106 7 25 2.023056 2.023144 25
35 111 7 32 2.081701 2.081889 25
36 73 7 38 2.142625 2.142886 30
37 110 10 16 2.463779 2.465439 29
38 104 10 17 1.826872 1.826997 25
39 151 10 24 1.943353 1.943656 26
40 154 10 32 1.927374 1.927804 27
41 130 10 35 2.021591 2.021978 25
42 156 10 37 1.796009 1.796032 25
43 133 11 13 2.591149 2.593032 29
44 146 11 20 2.003699 2.003853 26
45 140 11 22 1.987793 1.987983 26
46 137 11 29 1.941973 1.942217 26
47 143 11 33 2.028641 2.028812 25
48 138 11 42 1.841596 1.841600 24
49 107 12 15 2.432022 2.433589 29
50 152 12 18 1.895259 1.895675 27
51 66 12 21 2.006116 2.007177 26
52 99 12 30 1.782541 1.782552 24
53 120 12 31 1.891836 1.892165 27
54 100 12 34 1.932607 1.933049 25
55 93 13 36 1.734761 1.734780 22
56 55 14 19 3.473656 3.507461 37
57 54 14 28 3.328638 3.357089 37
58 150 14 36 1.687266 1.687326 23
59 48 14 45 1.817542 1.821509 30
60 61 14 46 1.855912 1.864442 28
61 97 15 36 1.764332 1.764353 24
62 94 16 36 1.733702 1.733724 23
63 157 16 38 2.694139 2.699938 31
64 78 17 47 1.736054 1.737517 25
65 49 19 23 3.272391 3.278047 37
66 53 21 23 3.122046 3.138627 36
67 59 21 28 3.120114 3.157137 37
68 63 21 46 0.997061 0.997125 19
69 149 23 45 0.997766 0.997808 20
70 77 26 47 1.002881 1.002929 20

Timing

Factor
Cpu 174889.20
System 516.82
Elapsed 176487.35


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