GENERAL INFO

Title: /AsTaW As01Ta07W02O31-2H-iso-81512
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114763
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO31Ta7W2
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: -8
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 0.56
System 0.03
Elapsed 8.64

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.05
Elapsed 2.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.06
Elapsed 3.75

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.06
Elapsed 3.76

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.71
System 0.03
Elapsed 3.67

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -283.2536 eV
Kinetic Energy 339.2429 eV
Coulomb (Steric+OrbInt) Energy -9.2606 eV
XC Energy -351.2161 eV
Solvation -78.8845 eV
Total Bonding Energy -383.3719 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000047057
Orthogonalized Fragments: 0.00040403112969
SCF: 0.00028148607811

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
-19.09861771 -7.84088375 -15.77849970 25.98456675

Quadrupole moment

XX YY ZZ XY XZ YZ
0.98532806 -65.54894679 -93.15052472 -20.66581326 22.41879649 19.68048521

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.270909 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.942 40.916 196.968 286.825
Internal Energy (kcal.mol-1): 0.889 0.889 106.372 108.150
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 177.303 183.265
G (kJ.mol-1 // kcal.mol-1) -36892.6 // -8817.5

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.646217 -2.817038 2.194669
Ta 3.508993 0.652613 0.393654
Ta -2.218745 -2.085399 0.281165
Ta 1.124041 1.364282 -2.454979
Ta 2.247859 3.441008 1.822296
Ta 2.122959 0.488838 3.653635
Ta -2.263306 1.040096 -2.100087
O -3.115839 -3.433938 -0.543982
O 1.972832 1.623146 -4.010880
O 2.797871 5.106377 2.232509
O -0.202702 -0.980853 0.771803
O -1.362928 1.274355 2.149946
O -0.478543 1.450949 -0.524598
O 1.362680 1.200666 1.508457
O 0.292525 0.919673 4.379272
O -2.444109 -0.538032 -1.036063
O 2.275888 -3.198238 -2.147484
O 1.143808 -0.630181 -2.214451
O 5.205754 0.417624 -0.152831
O 2.718767 -1.036583 -0.146739
O -1.884934 3.604954 0.945774
O 1.374373 -1.320176 3.176182
O 0.729498 3.853900 0.610738
O -1.035698 5.449281 -1.009029
O 2.563082 1.464054 -1.203710
O -3.431217 -1.442275 1.458157
O -0.347078 -2.711952 -1.166866
O -3.690066 0.966207 -3.199422
O -0.776407 0.975279 -3.248227
O 2.355097 2.548171 3.513258
O 1.616433 -3.229888 0.617902
O -2.261965 2.950801 -1.613192
O 3.616336 0.255643 2.332274
O 2.978481 0.178152 5.202547
O 3.688897 2.693423 0.894655
O -1.181605 -3.148172 1.726835
O 0.435372 3.266428 -2.057775
O 1.021013 -4.204803 3.282361
W -0.741860 3.761981 -0.640674
W 1.370040 -2.129802 -1.083397
As -0.227367 0.716992 1.029204
H -1.745130 2.754285 1.473058
H -0.379215 1.085949 3.665737

Total CPs

Type CP Number
3,-3 43
3,+1 22
3,-1 61
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.646217 -2.817038 2.194669 0.3882648E+07
2 3.508993 0.652613 0.393654 0.3882647E+07
3 -2.218745 -2.085399 0.281165 0.3882647E+07
4 1.124041 1.364282 -2.454979 0.3882647E+07
5 2.247859 3.441008 1.822296 0.3882648E+07
6 2.122959 0.488838 3.653635 0.3882647E+07
7 -2.263306 1.040096 -2.100087 0.3882648E+07
8 -3.115839 -3.433938 -0.543982 0.3190400E+03
9 1.972832 1.623146 -4.010880 0.3191151E+03
10 2.797871 5.106377 2.232509 0.3190932E+03
11 -0.202702 -0.980853 0.771803 0.3190487E+03
12 -1.362928 1.274355 2.149946 0.3191922E+03
13 -0.478543 1.450949 -0.524598 0.3189669E+03
14 1.362680 1.200666 1.508457 0.3189681E+03
15 0.292525 0.919673 4.379272 0.3186458E+03
16 -2.444109 -0.538032 -1.036063 0.3187660E+03
17 2.275888 -3.198238 -2.147484 0.3192106E+03
18 1.143808 -0.630181 -2.214451 0.3188325E+03
19 5.205754 0.417624 -0.152831 0.3190916E+03
20 2.718767 -1.036583 -0.146739 0.3188347E+03
21 -1.884934 3.604954 0.945774 0.3187067E+03
22 1.374373 -1.320176 3.176182 0.3187732E+03
23 0.729498 3.853900 0.610738 0.3187910E+03
24 -1.035698 5.449281 -1.009029 0.3192525E+03
25 2.563082 1.464054 -1.203710 0.3188395E+03
26 -3.431217 -1.442275 1.458157 0.3190643E+03
27 -0.347078 -2.711952 -1.166866 0.3190963E+03
28 -3.690066 0.966207 -3.199422 0.3190887E+03
29 -0.776407 0.975279 -3.248227 0.3189095E+03
30 2.355097 2.548171 3.513258 0.3188723E+03
31 1.616433 -3.229888 0.617902 0.3188911E+03
32 -2.261965 2.950801 -1.613192 0.3188875E+03
33 3.616336 0.255643 2.332274 0.3188451E+03
34 2.978481 0.178152 5.202547 0.3190979E+03
35 3.688897 2.693423 0.894655 0.3189214E+03
36 -1.181605 -3.148172 1.726835 0.3188476E+03
37 0.435372 3.266428 -2.057775 0.3189121E+03
38 1.021013 -4.204803 3.282361 0.3190854E+03
39 -0.741860 3.761981 -0.640674 0.4361415E+07
40 1.370040 -2.129802 -1.083397 0.4361415E+07
41 -0.227367 0.716992 1.029204 0.4276090E+05
42 -1.745130 2.754285 1.473058 0.4283780E+00
43 -0.379215 1.085949 3.665737 0.4489471E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -1.449264 1.968841 -1.176446 0.2838370E-01 0.1087586E+00 0.1505549E-01 0.1673393E+01 -0.2845735E+01 0.2570959E-01 -0.2422953E-01 0.1480055E-02
45 1.222960 1.271702 -0.210340 0.7283931E-02 0.2775228E-01 0.5748382E-03 0.6796066E+00 -0.1376272E+01 0.5411239E-02 -0.3884409E-02 0.1526830E-02
46 0.406989 2.324340 0.668770 0.9970379E-02 0.3833769E-01 0.1214663E-02 0.8301820E+00 -0.1482146E+01 0.7715751E-02 -0.5847079E-02 0.1868672E-02
54 -1.265519 -0.019195 -0.159101 0.1025311E-01 0.3883323E-01 0.1298643E-02 0.8586885E+00 -0.1539891E+01 0.7861606E-02 -0.6014906E-02 0.1846700E-02
57 -1.107684 2.235961 0.699157 0.1232588E-01 0.4907612E-01 0.2010624E-02 0.9235054E+00 -0.1502213E+01 0.1006777E-01 -0.7866516E-02 0.2201258E-02
60 2.097350 -1.010925 1.534130 0.3885564E-02 0.1434354E-01 0.1929295E-03 0.4613672E+00 -0.1663588E+01 0.2666326E-02 -0.1746765E-02 0.9195603E-03
61 -0.383003 1.238694 -1.867835 0.2122822E-01 0.7130993E-01 0.6257992E-02 0.1572724E+01 -0.2529016E+01 0.1655794E-01 -0.1528840E-01 0.1269542E-02
63 0.772761 -0.347357 2.060897 0.9206606E-02 0.3386540E-01 0.9777360E-03 0.8229174E+00 -0.1526129E+01 0.6805418E-02 -0.5144485E-02 0.1660932E-02
64 0.321447 0.981826 2.743116 0.1085848E-01 0.4054321E-01 0.1426042E-02 0.9049891E+00 -0.1553428E+01 0.8285999E-02 -0.6436197E-02 0.1849802E-02
66 0.211815 2.023062 -1.472900 0.2580453E-01 0.9843215E-01 0.1037441E-01 0.1577501E+01 -0.1936317E+01 0.2287523E-01 -0.2114241E-01 0.1732813E-02
69 0.713862 -2.009587 0.506675 0.1755320E-01 0.5828091E-01 0.4014146E-02 0.1401783E+01 -0.2411154E+01 0.1311754E-01 -0.1166484E-01 0.1452692E-02
70 -0.431667 -2.074144 1.373918 0.2771427E-01 0.1060536E+00 0.1504416E-01 0.1649149E+01 -0.3563485E+01 0.2496304E-01 -0.2341266E-01 0.1550374E-02
71 -0.718683 -1.890945 -0.105391 0.2107666E-01 0.7641731E-01 0.6181691E-02 0.1450188E+01 -0.1897828E+01 0.1735370E-01 -0.1560307E-01 0.1750630E-02
72 -0.874679 -2.007194 1.103685 0.2788767E-01 0.1065475E+00 0.1588532E-01 0.1658659E+01 -0.4421829E+01 0.2512149E-01 -0.2360612E-01 0.1515374E-02
77 0.086598 -1.752832 -0.230243 0.2364818E-01 0.8635051E-01 0.1090728E-01 0.1554811E+01 -0.8299255E+01 0.1998587E-01 -0.1838411E-01 0.1601761E-02
81 0.380248 -0.125891 -0.725569 0.5726926E-02 0.2104896E-01 0.3339900E-03 0.6001389E+00 -0.1383861E+01 0.4034507E-02 -0.2806772E-02 0.1227734E-02
85 1.506525 2.604032 -0.365029 0.4197212E-02 0.1595402E-01 0.2553821E-03 0.4717130E+00 -0.1928576E+01 0.2972575E-02 -0.1956645E-02 0.1015930E-02
86 1.383890 -0.279922 0.532312 0.6862347E-02 0.2592552E-01 0.5206954E-03 0.6586785E+00 -0.1413004E+01 0.5032444E-02 -0.3583508E-02 0.1448936E-02
96 2.119643 -0.037915 -1.164997 0.1142251E-01 0.5292559E-01 0.1873990E-02 0.7543099E+00 -0.1251783E+01 0.1048436E-01 -0.7737324E-02 0.2747037E-02
105 2.560661 0.744677 1.604838 0.2677993E-01 0.1003064E+00 0.1281801E-01 0.1646772E+01 -0.2829146E+01 0.2360031E-01 -0.2212401E-01 0.1476291E-02
109 1.864411 1.659388 2.610717 0.2671882E-01 0.9879645E-01 0.1311277E-01 0.1665587E+01 -0.3546999E+01 0.2332250E-01 -0.2194588E-01 0.1376617E-02
111 2.553835 1.772880 1.126344 0.2048446E-01 0.6739679E-01 0.5466541E-02 0.1568008E+01 -0.2419665E+01 0.1563608E-01 -0.1442296E-01 0.1213121E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -3.029283 1.000775 -2.690427 0.2054785E+00 0.7819319E+00 0.2283924E+01 0.6305527E+01 0.7474424E-02 0.3357592E+00 -0.4760354E+00 -0.1402762E+00
48 -2.698650 -2.810457 -0.162242 0.1981413E+00 0.7435033E+00 0.2101448E+01 0.6241495E+01 0.2120511E-01 0.3172744E+00 -0.4486729E+00 -0.1313985E+00
49 -2.870548 -1.740622 0.913417 0.2028294E+00 0.7670442E+00 0.2229137E+01 0.6290392E+01 0.6663875E-02 0.3288827E+00 -0.4660044E+00 -0.1371217E+00
50 -2.252157 2.050405 -1.832662 0.1313684E+00 0.5303186E+00 0.9324173E+00 0.4411246E+01 0.5123564E-01 0.1858600E+00 -0.2391404E+00 -0.5328037E-01
51 -2.330369 -1.266950 -0.412527 0.1054024E+00 0.4555123E+00 0.6285769E+00 0.3557929E+01 0.2885223E-01 0.1434471E+00 -0.1730161E+00 -0.2956900E-01
52 -1.193816 -1.479374 0.540562 0.5098181E-01 0.2147112E+00 0.1191413E+00 0.2249662E+01 0.1439224E-01 0.5591135E-01 -0.5814490E-01 -0.2233550E-02
53 -1.658877 -2.634631 1.038213 0.1013947E+00 0.4123787E+00 0.5394658E+00 0.3684196E+01 0.8838310E-02 0.1320333E+00 -0.1609719E+00 -0.2893860E-01
55 -1.464636 1.004818 -2.707205 0.1671310E+00 0.6440214E+00 0.1510426E+01 0.5425934E+01 0.3273916E-01 0.2529376E+00 -0.3448699E+00 -0.9193228E-01
56 -1.347007 1.236647 -1.264971 0.4382097E-01 0.1869139E+00 0.8387149E-01 0.2008052E+01 0.2822086E-01 0.4679118E-01 -0.4685389E-01 -0.6270882E-04
58 -1.239489 -2.403254 -0.463747 0.4092329E-01 0.1643408E+00 0.6921721E-01 0.2037755E+01 0.3669118E-01 0.4134373E-01 -0.4160226E-01 -0.2585292E-03
59 -1.600380 2.270898 1.672303 0.5119596E-01 0.1297891E+00 0.1060483E+00 0.3747725E+01 0.8708540E-02 0.4189877E-01 -0.5135026E-01 -0.9451487E-02
62 -0.777299 0.987675 1.571746 0.1905134E+00 0.4955585E+00 0.1314431E+01 0.8771236E+01 0.8992767E-02 0.2637039E+00 -0.4035183E+00 -0.1398143E+00
65 -0.683087 1.138904 3.132425 0.3638261E-01 0.1084095E+00 0.5140529E-01 0.2539230E+01 0.1609334E-01 0.2953812E-01 -0.3197386E-01 -0.2435737E-02
68 -0.901253 4.672187 -0.840232 0.2343372E+00 0.8807940E+00 0.3002645E+01 0.6968527E+01 0.3777148E-02 0.4025422E+00 -0.5848858E+00 -0.1823437E+00
73 -0.691661 -2.036790 1.230176 0.2804274E-01 0.1114278E+00 0.1999060E-01 0.1600738E+01 0.5686349E+01 0.2600324E-01 -0.2414954E-01 0.1853701E-02
74 -0.602911 2.565602 -0.550582 0.5614737E-01 0.2220026E+00 0.1292144E+00 0.2555471E+01 0.1218037E-01 0.6063881E-01 -0.6577697E-01 -0.5138162E-02
76 -0.053971 -1.781224 -0.219846 0.2367923E-01 0.9211930E-01 0.1346744E-01 0.1460636E+01 0.7265719E+01 0.2095958E-01 -0.1888934E-01 0.2070244E-02
78 0.312123 1.390472 -1.443168 0.3549296E-01 0.1442526E+00 0.4847910E-01 0.1831161E+01 0.3001940E-01 0.3504835E-01 -0.3403353E-01 0.1014814E-02
79 0.115761 1.161184 -2.854647 0.9552520E-01 0.4002170E+00 0.4818692E+00 0.3437011E+01 0.2337374E-01 0.1240174E+00 -0.1479806E+00 -0.2396317E-01
80 -0.350096 1.068738 0.282373 0.1701366E+00 0.4361195E+00 0.1049792E+01 0.8254118E+01 0.9370188E-02 0.2226775E+00 -0.3363251E+00 -0.1136476E+00
82 0.443849 -2.434971 -1.115978 0.2001437E+00 0.7563639E+00 0.2149949E+01 0.6239055E+01 0.4136393E-01 0.3226855E+00 -0.4562800E+00 -0.1335945E+00
83 -0.327350 -2.983286 1.939366 0.1524134E+00 0.5997988E+00 0.1250863E+01 0.4996272E+01 0.5088026E-01 0.2248314E+00 -0.2997131E+00 -0.7488167E-01
84 0.212880 -1.845511 1.476294 0.3779464E-01 0.1597953E+00 0.5868112E-01 0.1835550E+01 0.7466057E-01 0.3885389E-01 -0.3775896E-01 0.1094930E-02
88 0.039493 3.799187 0.027071 0.1429503E+00 0.5880610E+00 0.1128364E+01 0.4579653E+01 0.3898665E-01 0.2102233E+00 -0.2734314E+00 -0.6320807E-01
89 1.032701 -2.015935 2.710575 0.1413268E+00 0.6023357E+00 0.1137966E+01 0.4386811E+01 0.3349516E-01 0.2104865E+00 -0.2703890E+00 -0.5990255E-01
90 0.525608 -1.555365 -0.143778 0.2493487E-01 0.8908283E-01 0.1494892E-01 0.1646257E+01 0.6415900E+00 0.2095769E-01 -0.1964467E-01 0.1313016E-02
91 0.753982 2.359945 -2.234374 0.1046774E+00 0.4266000E+00 0.5801377E+00 0.3755610E+01 0.6474978E-02 0.1378560E+00 -0.1690619E+00 -0.3120597E-01
92 0.846949 -3.562530 2.778648 0.2055051E+00 0.7761336E+00 0.2274284E+01 0.6354007E+01 0.6105710E-02 0.3348372E+00 -0.4756410E+00 -0.1408038E+00
93 1.134330 0.310174 -2.317158 0.1159959E+00 0.4966994E+00 0.7677844E+00 0.3827576E+01 0.2753853E-01 0.1619980E+00 -0.1998212E+00 -0.3782317E-01
94 1.147827 0.719386 4.011173 0.1202108E+00 0.4721123E+00 0.7625296E+00 0.4273730E+01 0.5861424E-01 0.1627554E+00 -0.2074827E+00 -0.4472733E-01
95 1.252803 -1.320202 -1.674695 0.1586175E+00 0.6558420E+00 0.1420258E+01 0.4883515E+01 0.1555540E-01 0.2427576E+00 -0.3215547E+00 -0.7879709E-01
97 1.440939 3.650553 1.178989 0.1214796E+00 0.5365266E+00 0.8557824E+00 0.3827022E+01 0.4068576E-01 0.1749752E+00 -0.2158188E+00 -0.4084357E-01
98 2.077319 -1.542646 -0.582894 0.1307350E+00 0.5324201E+00 0.9125773E+00 0.4358580E+01 0.4221156E-01 0.1854282E+00 -0.2377513E+00 -0.5232313E-01
99 1.762610 2.288187 1.651012 0.4258474E-01 0.1791110E+00 0.7693814E-01 0.1997932E+01 0.4102960E-01 0.4476233E-01 -0.4474690E-01 0.1543227E-04
100 1.724035 -0.465501 3.394887 0.1146162E+00 0.4864662E+00 0.7399974E+00 0.3830925E+01 0.4934229E-01 0.1587284E+00 -0.1958401E+00 -0.3711180E-01
101 2.384224 0.923967 0.951869 0.3775865E-01 0.1568731E+00 0.5744226E-01 0.1866775E+01 0.6422205E-01 0.3834747E-01 -0.3747666E-01 0.8708106E-03
102 2.300056 2.955745 2.718048 0.1529862E+00 0.5976345E+00 0.1254257E+01 0.5045816E+01 0.4699503E-01 0.2252538E+00 -0.3010990E+00 -0.7584520E-01
103 2.904432 0.369409 2.944737 0.1207587E+00 0.4888416E+00 0.7806405E+00 0.4158873E+01 0.5395780E-02 0.1661832E+00 -0.2101560E+00 -0.4397279E-01
104 2.583028 0.322967 4.485385 0.2087823E+00 0.7947589E+00 0.2370588E+01 0.6370897E+01 0.1534334E-02 0.3434318E+00 -0.4881739E+00 -0.1447421E+00
106 2.543639 4.335191 2.043140 0.2063354E+00 0.7828949E+00 0.2301423E+01 0.6341608E+01 0.1760367E-02 0.3373497E+00 -0.4789757E+00 -0.1416260E+00
107 3.014248 3.035046 1.325369 0.1718016E+00 0.6556947E+00 0.1589024E+01 0.5579864E+01 0.3715667E-01 0.2617278E+00 -0.3595318E+00 -0.9780408E-01
108 2.242348 1.571170 3.563636 0.1012840E+00 0.4045251E+00 0.5276979E+00 0.3748890E+01 0.1675236E-01 0.1306092E+00 -0.1600871E+00 -0.2947791E-01
110 3.076942 -0.239636 0.101166 0.1374079E+00 0.5931389E+00 0.1108882E+01 0.4250856E+01 0.1910351E-01 0.2039126E+00 -0.2595405E+00 -0.5562791E-01
112 3.585464 1.723974 0.666304 0.9236418E-01 0.3830531E+00 0.4449411E+00 0.3395160E+01 0.3229467E-01 0.1180308E+00 -0.1402983E+00 -0.2226751E-01
113 4.420796 0.526698 0.100543 0.2083689E+00 0.7786570E+00 0.2327689E+01 0.6481197E+01 0.2771500E-02 0.3400524E+00 -0.4854405E+00 -0.1453882E+00
114 -2.353054 0.200613 -1.529426 0.1490441E+00 0.6334382E+00 0.1269300E+01 0.4557921E+01 0.3475060E-01 0.2258714E+00 -0.2933833E+00 -0.6751187E-01
115 -1.540034 3.313656 -1.150494 0.1324417E+00 0.4996332E+00 0.8776607E+00 0.4746093E+01 0.7347594E-02 0.1820766E+00 -0.2392449E+00 -0.5716830E-01
116 -1.336027 3.650114 0.204750 0.1392290E+00 0.5239193E+00 0.9871909E+00 0.4919245E+01 0.7014944E-01 0.1947069E+00 -0.2584339E+00 -0.6372703E-01
117 -0.215553 -0.101603 0.907593 0.1780690E+00 0.4600020E+00 0.1163159E+01 0.8443074E+01 0.1416021E-01 0.2384933E+00 -0.3619861E+00 -0.1234928E+00
118 -0.114689 3.480160 -1.388925 0.1567325E+00 0.6157437E+00 0.1312716E+01 0.5098921E+01 0.3611813E-01 0.2334418E+00 -0.3129477E+00 -0.7950588E-01
119 0.537534 0.951035 1.257832 0.1728337E+00 0.4468625E+00 0.1091427E+01 0.8269642E+01 0.8611083E-03 0.2284518E+00 -0.3451879E+00 -0.1167362E+00
120 1.490316 -2.693649 -0.175394 0.1116073E+00 0.4358127E+00 0.6192263E+00 0.4090734E+01 0.2354644E-01 0.1469185E+00 -0.1848839E+00 -0.3796534E-01
121 1.158730 -3.028005 1.348571 0.1586965E+00 0.6255967E+00 0.1380546E+01 0.5123865E+01 0.5125883E-01 0.2378275E+00 -0.3192558E+00 -0.8142833E-01
122 1.698282 0.841692 2.545796 0.4799487E-01 0.2016125E+00 0.1022533E+00 0.2166475E+01 0.1339525E-01 0.5180161E-01 -0.5320009E-01 -0.1398478E-02
123 1.580095 1.503887 -3.291669 0.2122323E+00 0.7881901E+00 0.2410088E+01 0.6601883E+01 0.6978592E-02 0.3481791E+00 -0.4993107E+00 -0.1511316E+00
124 1.886569 1.407490 -1.780956 0.1509139E+00 0.6401170E+00 0.1323587E+01 0.4605064E+01 0.1617460E-01 0.2295103E+00 -0.2989914E+00 -0.6948108E-01
125 3.002539 1.079949 -0.447586 0.1125373E+00 0.4727377E+00 0.7016417E+00 0.3823730E+01 0.4410211E-01 0.1541072E+00 -0.1900299E+00 -0.3592275E-01
126 3.552578 0.446573 1.422046 0.1292907E+00 0.5147413E+00 0.8892240E+00 0.4425575E+01 0.1235319E-01 0.1807080E+00 -0.2327306E+00 -0.5202265E-01
127 -1.774919 2.944126 1.353729 0.3049790E+00 -0.1493886E+01 0.5077789E+01 -0.6374005E+01 0.3368280E-02 0.1477705E+00 -0.6690124E+00 -0.5212419E+00
128 1.858944 -2.707694 -1.658133 0.2306721E+00 0.8257585E+00 0.2799940E+01 0.7240222E+01 0.1018163E-01 0.3867379E+00 -0.5670361E+00 -0.1802982E+00
129 -0.225956 1.048187 3.826574 0.3216500E+00 -0.1595336E+01 0.5613301E+01 -0.6522290E+01 0.1542876E-02 0.1676625E+00 -0.7341592E+00 -0.5664966E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
67 1.173662 0.190011 -0.375208 0.3920845E-02 0.1452764E-01 0.7916960E-04 0.4624351E+00 -0.2259684E+00 0.2701194E-02 -0.1770478E-02 0.9307165E-03
75 1.305669 2.311285 -0.183514 0.4038363E-02 0.1580360E-01 0.1377312E-03 0.4465456E+00 -0.2912395E+00 0.2927977E-02 -0.1905053E-02 0.1022924E-02
87 1.745955 -0.786789 1.407786 0.3712760E-02 0.1417751E-01 0.1060880E-03 0.4326879E+00 -0.3679652E+00 0.2618519E-02 -0.1692662E-02 0.9258573E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 84 1 13 2.473213 2.475221 29
2 89 1 24 1.932401 1.932543 27
3 121 1 33 1.896828 1.897045 25
4 83 1 39 1.915581 1.915852 26
5 92 1 41 1.802620 1.802627 26
6 48 2 5 1.817747 1.817767 23
7 74 3 15 2.328880 2.330359 29
8 116 3 23 1.961655 1.962973 25
9 88 3 25 1.933747 1.933991 26
10 68 3 26 1.751858 1.751874 26
11 115 3 34 1.978516 1.979095 24
12 118 3 40 1.907780 1.908297 25
13 101 4 16 2.479880 2.481507 30
14 113 4 21 1.798017 1.798021 23
15 110 4 22 1.941614 1.941961 24
16 125 4 27 2.026019 2.026154 26
17 126 4 35 1.981756 1.982061 25
18 112 4 38 2.109093 2.109649 25
19 52 5 13 2.350569 2.352837 28
20 51 5 18 2.044559 2.044655 25
21 49 5 28 1.808040 1.808060 24
22 58 5 29 2.447957 2.448199 28
23 53 5 39 2.072464 2.072895 26
24 123 6 8 1.791169 1.791175 23
25 78 6 15 2.510410 2.512090 29
26 93 6 20 2.009012 2.009244 27
27 124 6 27 1.909573 1.909841 25
28 79 6 31 2.095774 2.096332 27
29 91 6 40 2.061601 2.061894 27
30 106 7 9 1.801178 1.801185 23
31 99 7 16 2.429232 2.431133 30
32 97 7 25 1.985893 1.986114 28
33 102 7 32 1.915205 1.915471 25
34 107 7 38 1.869757 1.869852 23
35 122 10 16 2.384641 2.386460 27
36 94 10 17 2.015604 2.016677 28
37 100 10 24 2.015161 2.015289 29
38 108 10 32 2.077124 2.077493 25
39 103 10 35 2.007623 2.007941 24
40 104 10 37 1.796545 1.796555 23
41 90 11 13 2.689864 2.692892 31
42 128 11 19 1.759090 1.759111 23
43 95 11 20 1.891910 1.892252 27
44 98 11 22 1.972694 1.972947 27
45 82 11 29 1.815037 1.815347 24
46 120 11 33 2.040911 2.041491 25
47 56 12 15 2.415852 2.417746 28
48 114 12 18 1.911890 1.912023 24
49 47 12 30 1.802676 1.802686 24
50 55 12 31 1.879706 1.879814 25
51 50 12 34 1.971766 1.972149 25
52 76 13 29 2.603072 2.657532 29
53 117 13 36 1.717423 1.717460 23
54 73 13 39 2.562734 2.564483 29
55 62 14 36 1.690034 1.690057 22
56 59 14 42 1.671661 1.674675 25
57 65 14 43 1.816813 1.822308 27
58 80 15 36 1.736687 1.736710 24
59 119 16 36 1.729703 1.729749 24
60 129 17 43 0.993989 0.994038 19
61 127 23 42 1.010550 1.010615 18

Timing

Factor
Cpu 182386.94
System 463.65
Elapsed 184587.63


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