GENERAL INFO

Title: /AsTaW As01Ta05W04O31-1H-iso-181449
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114773
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO31Ta5W4
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: -7
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 0.53
System 0.04
Elapsed 1.78

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.06
Elapsed 2.35

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.53

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -288.6273 eV
Kinetic Energy 335.1969 eV
Coulomb (Steric+OrbInt) Energy -22.1114 eV
XC Energy -338.9502 eV
Solvation -60.7057 eV
Total Bonding Energy -375.1976 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000048250
Orthogonalized Fragments: 0.00036071882262
SCF: 0.00028666105057

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
-9.72028256 -19.05690885 -15.91952034 26.66609825

Quadrupole moment

XX YY ZZ XY XZ YZ
7.95290839 49.29066147 18.82270275 9.46163041 62.38448117 -17.41453880

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.017362 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.949 40.900 197.037 286.886
Internal Energy (kcal.mol-1): 0.889 0.889 100.297 102.075
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 174.390 180.352
G (kJ.mol-1 // kcal.mol-1) -36129.4 // -8635.1

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.366886 -2.382390 2.902157
Ta -0.184561 2.066690 -2.686044
Ta -2.421598 2.855982 0.410920
Ta -2.656236 0.044707 2.444338
Ta 2.774539 -0.090104 2.406250
O 3.492904 -3.884724 -0.285020
O 3.553689 4.065283 0.272227
O -3.601094 4.155027 0.028069
O 0.924716 -1.019500 0.995402
O -1.321037 -1.007122 -0.793088
O 0.869940 0.880909 -0.993335
O -0.941343 1.016998 1.089252
O -3.287868 -1.162829 1.022771
O 2.798035 -1.195463 -1.319138
O 4.157196 0.272875 3.482928
O 2.997147 1.294997 1.043816
O 0.266681 3.571585 4.112307
O 1.241433 1.177743 3.077569
O -1.231955 0.868886 -3.530371
O -1.240272 -1.321218 2.872445
O -1.506507 2.586367 -1.263598
O -0.185453 3.477410 -3.823626
O 1.126340 3.168581 1.348693
O 0.981872 -3.088603 -1.120809
O 3.411804 -1.559850 1.326717
O 4.171048 -0.056948 -3.493879
O 3.585595 1.740090 -1.419858
O -3.484383 1.589074 1.397516
O 1.770232 -1.395625 3.665326
O 1.587378 1.024262 -3.423098
O -1.519894 1.477061 3.524137
O -3.901042 -0.240296 3.692110
O -1.363666 3.619473 1.800910
O 1.353379 -3.482281 1.576846
O 1.421085 3.344494 -1.443653
O -0.013829 -3.633828 4.128809
W -0.079351 2.441621 2.822522
W 2.249082 -2.682955 0.044362
W 2.365267 2.803056 0.011261
W 2.905150 0.333690 -2.348268
As -0.165957 -0.097729 -0.006194
H -2.606852 -1.176096 0.276919

Total CPs

Type CP Number
3,-3 42
3,+1 21
3,-1 59
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.366886 -2.382390 2.902157 0.3882648E+07
2 -0.184561 2.066690 -2.686044 0.3882646E+07
3 -2.421598 2.855982 0.410920 0.3882648E+07
4 -2.656236 0.044707 2.444338 0.3882647E+07
5 2.774539 -0.090104 2.406250 0.3882647E+07
6 3.492904 -3.884724 -0.285020 0.3192241E+03
7 3.553689 4.065283 0.272227 0.3192447E+03
8 -3.601094 4.155027 0.028069 0.3191081E+03
9 0.924716 -1.019500 0.995402 0.3189719E+03
10 -1.321037 -1.007122 -0.793088 0.3192317E+03
11 0.869940 0.880909 -0.993335 0.3190430E+03
12 -0.941343 1.016998 1.089252 0.3189605E+03
13 -3.287868 -1.162829 1.022771 0.3186862E+03
14 2.798035 -1.195463 -1.319138 0.3188461E+03
15 4.157196 0.272875 3.482928 0.3191220E+03
16 2.997147 1.294997 1.043816 0.3188309E+03
17 0.266681 3.571585 4.112307 0.3192622E+03
18 1.241433 1.177743 3.077569 0.3189105E+03
19 -1.231955 0.868886 -3.530371 0.3190914E+03
20 -1.240272 -1.321218 2.872445 0.3187754E+03
21 -1.506507 2.586367 -1.263598 0.3187529E+03
22 -0.185453 3.477410 -3.823626 0.3190614E+03
23 1.126340 3.168581 1.348693 0.3188742E+03
24 0.981872 -3.088603 -1.120809 0.3192446E+03
25 3.411804 -1.559850 1.326717 0.3189040E+03
26 4.171048 -0.056948 -3.493879 0.3192546E+03
27 3.585595 1.740090 -1.419858 0.3190304E+03
28 -3.484383 1.589074 1.397516 0.3188660E+03
29 1.770232 -1.395625 3.665326 0.3189133E+03
30 1.587378 1.024262 -3.423098 0.3189802E+03
31 -1.519894 1.477061 3.524137 0.3189429E+03
32 -3.901042 -0.240296 3.692110 0.3191381E+03
33 -1.363666 3.619473 1.800910 0.3189114E+03
34 1.353379 -3.482281 1.576846 0.3188718E+03
35 1.421085 3.344494 -1.443653 0.3190922E+03
36 -0.013829 -3.633828 4.128809 0.3191182E+03
37 -0.079351 2.441621 2.822522 0.4361415E+07
38 2.249082 -2.682955 0.044362 0.4361414E+07
39 2.365267 2.803056 0.011261 0.4361415E+07
40 2.905150 0.333690 -2.348268 0.4361416E+07
41 -0.165957 -0.097729 -0.006194 0.4276095E+05
42 -2.606852 -1.176096 0.276919 0.4296483E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -0.631827 -0.612339 1.603385 0.9916274E-02 0.3677156E-01 0.1144338E-02 0.8577262E+00 -0.1510327E+01 0.7442757E-02 -0.5692624E-02 0.1750133E-02
48 -1.855690 -0.331575 0.760873 0.1049280E-01 0.3822021E-01 0.1102987E-02 0.9067187E+00 -0.1388871E+01 0.7813992E-02 -0.6072932E-02 0.1741060E-02
50 2.151901 1.471109 -1.023713 0.1747898E-01 0.5976144E-01 0.3755075E-02 0.1357434E+01 -0.1938922E+01 0.1334033E-01 -0.1174031E-01 0.1600028E-02
53 -0.738294 1.414127 -0.579475 0.1041616E-01 0.3811739E-01 0.1298406E-02 0.8981233E+00 -0.1593743E+01 0.7779319E-02 -0.6029292E-02 0.1750027E-02
54 -1.194707 2.284006 1.384195 0.2362393E-01 0.8449412E-01 0.9485135E-02 0.1586257E+01 -0.3370626E+01 0.1966691E-01 -0.1821029E-01 0.1456619E-02
56 -2.170264 1.395210 1.171697 0.2688195E-01 0.9984162E-01 0.1503003E-01 0.1664956E+01 -0.1556717E+02 0.2356660E-01 -0.2217279E-01 0.1393806E-02
57 -2.197621 1.210768 1.311491 0.2688247E-01 0.9955616E-01 0.1502802E-01 0.1669784E+01 -0.1616750E+02 0.2351925E-01 -0.2214945E-01 0.1369795E-02
62 -1.479924 0.988568 2.265913 0.2745311E-01 0.1040377E+00 0.1269691E-01 0.1654786E+01 -0.2252497E+01 0.2451295E-01 -0.2301648E-01 0.1496470E-02
63 0.564063 0.458883 1.757448 0.7370887E-02 0.2915014E-01 0.6335157E-03 0.6599416E+00 -0.1375044E+01 0.5659914E-02 -0.4032294E-02 0.1627620E-02
65 0.836347 2.111158 -1.532058 0.2337209E-01 0.8582473E-01 0.8001361E-02 0.1534016E+01 -0.1954970E+01 0.1978981E-01 -0.1812344E-01 0.1666374E-02
66 -0.061521 0.021985 2.854377 0.4078436E-02 0.1581315E-01 0.2420183E-03 0.4536812E+00 -0.1751598E+01 0.2934447E-02 -0.1915607E-02 0.1018841E-02
69 1.537255 -0.622351 -0.544691 0.8616743E-02 0.3483150E-01 0.9376462E-03 0.7164945E+00 -0.1408647E+01 0.6845108E-02 -0.4982340E-02 0.1862768E-02
72 0.164041 -1.813803 -0.667879 0.7757462E-02 0.2731977E-01 0.9300426E-03 0.7667764E+00 -0.3308004E+01 0.5426136E-02 -0.4022328E-02 0.1403808E-02
79 0.559392 1.753463 0.538234 0.6293609E-02 0.2376041E-01 0.4108331E-03 0.6221936E+00 -0.1351058E+01 0.4576051E-02 -0.3211999E-02 0.1364052E-02
85 1.638643 0.491401 0.512353 0.7150069E-02 0.2758740E-01 0.5728986E-03 0.6628564E+00 -0.1383584E+01 0.5359837E-02 -0.3822824E-02 0.1537013E-02
91 0.992710 -2.188978 1.507493 0.2864650E-01 0.1094778E+00 0.1516082E-01 0.1688132E+01 -0.2780765E+01 0.2594684E-01 -0.2452423E-01 0.1422607E-02
92 1.473689 -1.069933 2.255966 0.2097622E-01 0.6846873E-01 0.5672217E-02 0.1605707E+01 -0.2419297E+01 0.1599232E-01 -0.1486746E-01 0.1124864E-02
95 0.951035 1.150389 -2.256062 0.2731843E-01 0.1054720E+00 0.1343486E-01 0.1618957E+01 -0.2386217E+01 0.2469345E-01 -0.2301889E-01 0.1674558E-02
97 1.772520 1.841968 1.814103 0.1161179E-01 0.5574175E-01 0.2092606E-02 0.7360905E+00 -0.1267991E+01 0.1099992E-01 -0.8064393E-02 0.2935522E-02
101 2.148830 -1.026876 1.371833 0.2719149E-01 0.1033858E+00 0.1346376E-01 0.1638856E+01 -0.2758134E+01 0.2429073E-01 -0.2273501E-01 0.1555714E-02
105 2.885096 -0.117333 0.029943 0.4541034E-02 0.1777123E-01 0.3035435E-03 0.4828588E+00 -0.1748499E+01 0.3319414E-02 -0.2196019E-02 0.1123395E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -3.325571 -0.107148 3.115674 0.2151451E+00 0.8136483E+00 0.2514672E+01 0.6542276E+01 0.4151760E-02 0.3574044E+00 -0.5113967E+00 -0.1539923E+00
45 -3.077272 0.863981 1.886091 0.1105912E+00 0.4447682E+00 0.6434760E+00 0.3947727E+01 0.1208856E-01 0.1472874E+00 -0.1833827E+00 -0.3609530E-01
46 -1.763020 0.517565 1.725825 0.4800091E-01 0.1961354E+00 0.9878202E-01 0.2227441E+01 0.2846892E-01 0.5089258E-01 -0.5275130E-01 -0.1858719E-02
47 -2.758917 -1.171832 0.445534 0.3054947E+00 -0.1482013E+01 0.5023894E+01 -0.6443188E+01 0.1079442E-02 0.1508682E+00 -0.6722395E+00 -0.5213714E+00
49 -2.971987 -0.589326 1.679727 0.1355527E+00 0.5208713E+00 0.9732344E+00 0.4732198E+01 0.6908307E-01 0.1895146E+00 -0.2488114E+00 -0.5929681E-01
51 -3.055560 3.553797 0.205652 0.2092325E+00 0.7917555E+00 0.2363807E+01 0.6418065E+01 0.7992687E-02 0.3436900E+00 -0.4894411E+00 -0.1457511E+00
52 -1.652035 1.895219 0.736789 0.4044002E-01 0.1687973E+00 0.6721028E-01 0.1945061E+01 0.4131063E-01 0.4181292E-01 -0.4142652E-01 0.3863959E-03
55 -2.185955 1.301340 1.240858 0.2689119E-01 0.1006305E+00 0.1583147E-01 0.1652851E+01 0.2952281E+02 0.2370205E-01 -0.2224647E-01 0.1455575E-02
58 -1.929709 2.708636 -0.477177 0.1427657E+00 0.6126383E+00 0.1168448E+01 0.4386473E+01 0.3600519E-01 0.2140781E+00 -0.2749967E+00 -0.6091855E-01
59 -1.851752 3.253137 1.151761 0.1551817E+00 0.6103026E+00 0.1316551E+01 0.5059825E+01 0.4609342E-01 0.2303848E+00 -0.3081939E+00 -0.7780913E-01
60 -2.051828 0.797805 3.001061 0.8923607E-01 0.3704391E+00 0.4172408E+00 0.3314850E+01 0.9107429E-02 0.1129044E+00 -0.1331991E+00 -0.2029465E-01
64 -0.878911 2.337397 -1.928419 0.1149418E+00 0.4938601E+00 0.7536007E+00 0.3791454E+01 0.2583429E-01 0.1603287E+00 -0.1971923E+00 -0.3686365E-01
67 -0.851942 1.919481 3.181493 0.1731388E+00 0.6594210E+00 0.1589862E+01 0.5620494E+01 0.4422278E-01 0.2643315E+00 -0.3638078E+00 -0.9947625E-01
68 0.557351 2.813311 2.039153 0.1092164E+00 0.4527269E+00 0.6317108E+00 0.3798304E+01 0.2170060E-01 0.1471043E+00 -0.1810268E+00 -0.3392253E-01
71 -0.000336 -1.931054 -0.825104 0.7834798E-02 0.2787150E-01 0.1259797E-02 0.7641275E+00 0.1870647E+01 0.5532641E-02 -0.4097407E-02 0.1435234E-02
73 1.844008 0.590066 -1.650361 0.3653355E-01 0.1399596E+00 0.4391299E-01 0.1980449E+01 0.1415290E+00 0.3487588E-01 -0.3476187E-01 0.1140128E-03
74 1.577828 1.830982 -0.517086 0.2823163E-01 0.1013470E+00 0.2077865E-01 0.1779764E+01 0.5334560E+00 0.2440673E-01 -0.2347672E-01 0.9300118E-03
75 -0.727790 -0.540175 -0.387254 0.1992667E+00 0.5446156E+00 0.1509515E+01 0.8601632E+01 0.1143503E-01 0.2859602E+00 -0.4357665E+00 -0.1498063E+00
76 0.333909 0.370225 -0.482966 0.1717434E+00 0.4319792E+00 0.1047738E+01 0.8464808E+01 0.1595095E-01 0.2243557E+00 -0.3407167E+00 -0.1163609E+00
77 -0.758265 3.048054 2.265800 0.1182177E+00 0.4613742E+00 0.7007260E+00 0.4253018E+01 0.1170808E-01 0.1586554E+00 -0.2019672E+00 -0.4331185E-01
78 -0.535297 0.440136 0.520058 0.1670336E+00 0.4222161E+00 0.9908891E+00 0.8268337E+01 0.7604400E-02 0.2158287E+00 -0.3261034E+00 -0.1102747E+00
80 0.356719 -0.541932 0.475732 0.1672111E+00 0.4204688E+00 0.9924815E+00 0.8317406E+01 0.6880439E-02 0.2157952E+00 -0.3264732E+00 -0.1106780E+00
81 -0.182511 2.825094 -3.296620 0.2011563E+00 0.7540490E+00 0.2165908E+01 0.6311072E+01 0.2570637E-01 0.3239606E+00 -0.4594089E+00 -0.1354483E+00
82 -0.502405 1.698277 1.916067 0.4617067E-01 0.1813240E+00 0.8079845E-01 0.2258230E+01 0.3692054E-01 0.4728196E-01 -0.4923293E-01 -0.1950971E-02
83 -0.746543 1.422897 -3.140902 0.2063661E+00 0.7846484E+00 0.2317324E+01 0.6329004E+01 0.1186586E-01 0.3376932E+00 -0.4792243E+00 -0.1415311E+00
84 0.330831 1.436461 -1.799607 0.5573242E-01 0.2318722E+00 0.1439407E+00 0.2416634E+01 0.2710592E-01 0.6199331E-01 -0.6601855E-01 -0.4025246E-02
86 0.162508 -3.055294 3.561171 0.2107707E+00 0.7987060E+00 0.2404036E+01 0.6440358E+01 0.5842789E-02 0.3474490E+00 -0.4952216E+00 -0.1477725E+00
87 -0.485797 -1.813242 2.879456 0.1436501E+00 0.6116392E+00 0.1181491E+01 0.4439095E+01 0.2758180E-01 0.2150701E+00 -0.2772303E+00 -0.6216026E-01
88 0.653932 2.720343 -2.031477 0.4603021E-01 0.1880731E+00 0.9201537E-01 0.2166165E+01 0.3169393E-01 0.4832040E-01 -0.4962253E-01 -0.1302130E-02
89 0.106796 3.052238 3.519154 0.2363181E+00 0.8699583E+00 0.3012666E+01 0.7155002E+01 0.4890838E-02 0.4043494E+00 -0.5912093E+00 -0.1868599E+00
90 0.630889 -1.667675 1.908026 0.4504973E-01 0.1890663E+00 0.8752593E-01 0.2078832E+01 0.2881642E-01 0.4788758E-01 -0.4850861E-01 -0.6210224E-03
93 0.889391 -2.952627 2.189971 0.1264603E+00 0.5164697E+00 0.8679693E+00 0.4251007E+01 0.5312955E-01 0.1775581E+00 -0.2259988E+00 -0.4844071E-01
94 0.746743 1.521461 -3.052505 0.7482488E-01 0.3176429E+00 0.2912137E+00 0.2882376E+01 0.1146723E-01 0.9108908E-01 -0.1027674E+00 -0.1167836E-01
96 0.631539 1.764532 2.943059 0.1789931E+00 0.7399709E+00 0.1835262E+01 0.5294105E+01 0.2287648E-01 0.2865570E+00 -0.3881212E+00 -0.1015642E+00
98 1.116640 -1.850415 3.302853 0.1680826E+00 0.6443405E+00 0.1523458E+01 0.5474811E+01 0.3425815E-01 0.2543752E+00 -0.3476652E+00 -0.9329005E-01
99 1.555986 -1.811198 0.512548 0.5579494E-01 0.2201918E+00 0.1283468E+00 0.2549588E+01 0.2015825E-01 0.6009023E-01 -0.6513252E-01 -0.5042285E-02
102 1.767839 -3.089379 0.862345 0.1425283E+00 0.5341520E+00 0.1032528E+01 0.5017072E+01 0.2276074E-01 0.2006870E+00 -0.2678359E+00 -0.6714896E-01
103 1.564647 -2.895913 -0.585167 0.2247016E+00 0.8732178E+00 0.2814034E+01 0.6553918E+01 0.1406060E-01 0.3839945E+00 -0.5496846E+00 -0.1656901E+00
104 1.965794 0.578705 2.751837 0.9188272E-01 0.4003162E+00 0.4699974E+00 0.3220572E+01 0.4818102E-01 0.1204380E+00 -0.1407970E+00 -0.2035895E-01
106 1.854165 3.078748 -0.774139 0.1995371E+00 0.7490284E+00 0.2121678E+01 0.6268367E+01 0.4563872E-01 0.3204708E+00 -0.4536845E+00 -0.1332137E+00
107 1.702192 2.981051 0.730857 0.1718531E+00 0.7069903E+00 0.1683170E+01 0.5177602E+01 0.2883193E-01 0.2703532E+00 -0.3639588E+00 -0.9360559E-01
108 2.692553 1.995060 0.558209 0.1436759E+00 0.5914478E+00 0.1135686E+01 0.4592015E+01 0.2950576E-01 0.2117387E+00 -0.2756154E+00 -0.6387672E-01
109 2.231124 -0.780067 3.054988 0.1008477E+00 0.4189659E+00 0.5403455E+00 0.3593724E+01 0.2455355E-01 0.1325630E+00 -0.1603845E+00 -0.2782150E-01
110 1.809309 -0.548638 1.671956 0.3612879E-01 0.1474547E+00 0.5009170E-01 0.1845200E+01 0.7016575E-01 0.3591259E-01 -0.3496151E-01 0.9510828E-03
111 2.190813 0.706127 -2.914680 0.1888717E+00 0.7118685E+00 0.1900277E+01 0.6018545E+01 0.4677732E-01 0.2971620E+00 -0.4163568E+00 -0.1191948E+00
112 2.985740 2.230677 -0.738326 0.8142286E-01 0.3260224E+00 0.3143233E+00 0.3233030E+01 0.1021468E-01 0.9825540E-01 -0.1150052E+00 -0.1674981E-01
113 2.920597 -3.331280 -0.132456 0.2292767E+00 0.8590641E+00 0.2864019E+01 0.6889494E+01 0.2338851E-01 0.3897822E+00 -0.5647984E+00 -0.1750162E+00
114 2.839144 -0.482795 -1.792389 0.1760487E+00 0.7429331E+00 0.1779147E+01 0.5129223E+01 0.4184024E-01 0.2826001E+00 -0.3794669E+00 -0.9686680E-01
115 3.100082 -0.871954 1.825291 0.1469105E+00 0.5783278E+00 0.1165944E+01 0.4873717E+01 0.2910089E-01 0.2138299E+00 -0.2830778E+00 -0.6924792E-01
116 3.518323 0.104287 2.985101 0.2131194E+00 0.7925830E+00 0.2431737E+01 0.6611096E+01 0.2451088E-02 0.3504239E+00 -0.5027021E+00 -0.1522782E+00
117 2.879769 0.648548 1.681249 0.1319572E+00 0.5731999E+00 0.1026830E+01 0.4111770E+01 0.1290444E-01 0.1937361E+00 -0.2441722E+00 -0.5043609E-01
118 3.261020 1.090692 -1.844297 0.1966795E+00 0.7388069E+00 0.2080560E+01 0.6204125E+01 0.5245184E-01 0.3141199E+00 -0.4435381E+00 -0.1294182E+00
119 3.588731 0.122661 -2.967488 0.2346856E+00 0.8617297E+00 0.2955209E+01 0.7140349E+01 0.7097392E-02 0.3999987E+00 -0.5845651E+00 -0.1845663E+00
120 -2.978291 2.174522 0.935720 0.1483609E+00 0.5864791E+00 0.1187004E+01 0.4885319E+01 0.4160307E-01 0.2171273E+00 -0.2876347E+00 -0.7050747E-01
121 -2.169867 -1.101435 -0.049338 0.4958151E-01 0.1287162E+00 0.9965562E-01 0.3582445E+01 0.5380952E-02 0.4066598E-01 -0.4915291E-01 -0.8486928E-02
122 -1.901925 -0.674628 2.666085 0.1151476E+00 0.4907675E+00 0.7500403E+00 0.3826738E+01 0.4874347E-01 0.1600462E+00 -0.1974005E+00 -0.3735432E-01
123 2.849374 -2.075414 0.720633 0.1070227E+00 0.4268022E+00 0.5671827E+00 0.3895048E+01 0.1069387E-01 0.1404010E+00 -0.1741014E+00 -0.3370044E-01
124 2.531354 -1.894534 -0.666206 0.9411598E-01 0.3941208E+00 0.4628480E+00 0.3404783E+01 0.2722233E-01 0.1215991E+00 -0.1446680E+00 -0.2306892E-01
125 3.007765 3.485393 0.151301 0.2342112E+00 0.8420810E+00 0.2899703E+01 0.7282359E+01 0.1373831E-01 0.3958608E+00 -0.5812014E+00 -0.1853406E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 0.008148 -0.014664 2.532411 0.3996044E-02 0.1571420E-01 0.1474546E-03 0.4412701E+00 -0.4434906E+00 0.2907959E-02 -0.1887367E-02 0.1020591E-02
70 1.059438 1.139494 1.103235 0.4070921E-02 0.1565030E-01 0.9392330E-04 0.4569952E+00 -0.3728937E+00 0.2906388E-02 -0.1900201E-02 0.1006187E-02
100 2.310263 -0.056947 0.016062 0.4063892E-02 0.1643264E-01 0.1248115E-03 0.4339864E+00 -0.3534790E+00 0.3035921E-02 -0.1963682E-02 0.1072239E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 90 1 13 2.409224 2.411126 27
2 87 1 24 1.926117 1.926280 25
3 98 1 33 1.877635 1.877756 26
4 93 1 39 1.984787 1.985240 23
5 86 1 41 1.793242 1.793248 23
6 113 2 5 1.760634 1.760660 24
7 84 3 15 2.320197 2.321998 27
8 83 3 23 1.801293 1.801313 25
9 64 3 25 2.010214 2.010340 26
10 81 3 26 1.812242 1.812265 25
11 94 3 34 2.183959 2.184604 26
12 88 3 40 2.398837 2.399177 27
13 82 4 16 2.403499 2.405416 27
14 89 4 21 1.749314 1.749325 23
15 96 4 22 1.845781 1.846133 25
16 68 4 27 2.038219 2.038484 27
17 67 4 35 1.870242 1.870641 27
18 77 4 38 2.020023 2.020693 27
19 99 5 13 2.329272 2.330610 28
20 124 5 18 2.091200 2.091380 25
21 103 5 28 1.768615 1.768760 24
22 123 5 29 2.063425 2.063952 24
23 102 5 39 1.946718 1.947242 25
24 125 6 8 1.753188 1.753201 24
25 74 6 15 2.634362 2.636372 31
26 108 6 20 1.933826 1.934100 25
27 107 6 27 1.859374 1.859830 25
28 112 6 31 2.160370 2.161169 28
29 106 6 40 1.816978 1.817369 24
30 51 7 9 1.795913 1.795918 23
31 52 7 16 2.456247 2.457850 29
32 58 7 25 1.927199 1.927310 25
33 120 7 32 1.925601 1.925860 24
34 59 7 38 1.906361 1.906578 26
35 46 10 16 2.392168 2.394014 28
36 49 10 17 1.969252 1.969998 25
37 122 10 24 2.013450 2.013580 24
38 45 10 32 2.041257 2.041687 26
39 60 10 35 2.123412 2.123737 27
40 44 10 37 1.785414 1.785431 24
41 110 11 13 2.505217 2.506753 29
42 116 11 19 1.789617 1.789625 25
43 117 11 20 1.955578 1.955880 24
44 104 11 22 2.099647 2.099819 26
45 115 11 29 1.931749 1.932116 24
46 109 11 33 2.073231 2.073793 27
47 73 12 15 2.505468 2.507394 30
48 114 12 18 1.846318 1.846509 22
49 119 12 30 1.751434 1.751442 22
50 118 12 31 1.817391 1.817698 23
51 111 12 34 1.835394 1.835678 23
52 80 13 36 1.744254 1.744279 23
53 71 14 28 3.121434 3.171709 35
54 75 14 36 1.667456 1.667488 23
55 121 14 42 1.681305 1.685497 23
56 76 15 36 1.733570 1.733649 23
57 55 16 32 2.624757 2.625970 29
58 78 16 36 1.744661 1.744716 25
59 47 17 42 1.010076 1.010129 19

Timing

Factor
Cpu 148664.41
System 371.00
Elapsed 149978.92


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