GENERAL INFO

Title: /AsMoW As01Mo08W01O31-2H-iso-46224
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115638
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo8O31W
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 0.55
System 0.03
Elapsed 1.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 1.83

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.07
System 0.05
Elapsed 2.05

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 3.05

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.09

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -268.7533 eV
Kinetic Energy 318.6291 eV
Coulomb (Steric+OrbInt) Energy -132.3012 eV
XC Energy -253.3638 eV
Solvation -2.4671 eV
Total Bonding Energy -338.2564 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000069592
Orthogonalized Fragments: 0.00043403073985
SCF: 0.00018291860749

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
-2.65246298 5.69601396 6.34358886 8.92867597

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.03621473 -26.94695770 -5.03756269 -4.09049045 6.92788761 25.12670518

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.310844 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.869 39.823 193.838 281.530
Internal Energy (kcal.mol-1): 0.889 0.889 107.609 109.386
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 175.406 181.367
G (kJ.mol-1 // kcal.mol-1) -32527.8 // -7774.3

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.641567 -2.791966 2.148561
Mo -0.751527 3.719361 -0.671347
Mo 3.487708 0.598525 0.378966
Mo -2.181460 -2.003879 0.289322
Mo 1.161876 1.354277 -2.400708
Mo 2.084737 0.454694 3.593720
Mo 1.283921 -2.160246 -1.124956
Mo -2.217676 0.989065 -2.123477
O -2.953765 -3.315356 -0.521219
O 1.939948 1.524154 -3.913870
O 2.701994 4.934447 2.243632
O -0.151614 -1.043364 0.618781
O -1.565378 0.922526 2.086637
O -0.462252 1.417596 -0.534563
O 1.266788 1.176701 1.536856
O 0.394149 0.848913 4.387014
O -2.381732 -0.523117 -1.007113
O 2.268586 -3.158462 -2.117281
O 1.131393 -0.573282 -2.151817
O 5.114935 0.482816 -0.135588
O 2.750713 -0.969074 -0.127399
O -1.957856 3.634339 0.813613
O 1.398108 -1.280878 3.010813
O 0.753371 3.767694 0.590080
O -0.919085 5.341520 -1.164040
O 2.551013 1.457510 -1.187177
O -3.355486 -1.481683 1.428796
O -0.340799 -2.826221 -1.273490
O -3.546625 0.831662 -3.197401
O -0.757360 0.894564 -3.189666
O 2.345380 2.445907 3.429377
O 1.605216 -3.192257 0.661025
O -2.231502 2.822569 -1.725528
O 3.572762 0.304624 2.248564
O 3.027313 0.092474 4.964400
O 3.541098 2.672863 0.877774
O -1.124539 -3.097150 1.687835
O 0.453320 3.116622 -2.129970
O 0.984197 -4.074068 3.232603
W 2.155358 3.362685 1.799455
As -0.337259 0.663825 1.035789
H -2.370746 4.499777 1.029453
H 0.371308 0.757092 5.365244

Total CPs

Type CP Number
3,-3 43
3,+1 21
3,-1 60
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.641567 -2.791966 2.148561 0.1240650E+06
2 -0.751527 3.719361 -0.671347 0.1240647E+06
3 3.487708 0.598525 0.378966 0.1240647E+06
4 -2.181460 -2.003879 0.289322 0.1240644E+06
5 1.161876 1.354277 -2.400708 0.1240647E+06
6 2.084737 0.454694 3.593720 0.1240648E+06
7 1.283921 -2.160246 -1.124956 0.1240646E+06
8 -2.217676 0.989065 -2.123477 0.1240649E+06
9 -2.953765 -3.315356 -0.521219 0.3195366E+03
10 1.939948 1.524154 -3.913870 0.3195961E+03
11 2.701994 4.934447 2.243632 0.3194323E+03
12 -0.151614 -1.043364 0.618781 0.3190430E+03
13 -1.565378 0.922526 2.086637 0.3194051E+03
14 -0.462252 1.417596 -0.534563 0.3189990E+03
15 1.266788 1.176701 1.536856 0.3189932E+03
16 0.394149 0.848913 4.387014 0.3188828E+03
17 -2.381732 -0.523117 -1.007113 0.3189162E+03
18 2.268586 -3.158462 -2.117281 0.3195491E+03
19 1.131393 -0.573282 -2.151817 0.3189964E+03
20 5.114935 0.482816 -0.135588 0.3195844E+03
21 2.750713 -0.969074 -0.127399 0.3191504E+03
22 -1.957856 3.634339 0.813613 0.3188875E+03
23 1.398108 -1.280878 3.010813 0.3189344E+03
24 0.753371 3.767694 0.590080 0.3188678E+03
25 -0.919085 5.341520 -1.164040 0.3196384E+03
26 2.551013 1.457510 -1.187177 0.3190618E+03
27 -3.355486 -1.481683 1.428796 0.3195717E+03
28 -0.340799 -2.826221 -1.273490 0.3194077E+03
29 -3.546625 0.831662 -3.197401 0.3195605E+03
30 -0.757360 0.894564 -3.189666 0.3192208E+03
31 2.345380 2.445907 3.429377 0.3190614E+03
32 1.605216 -3.192257 0.661025 0.3191785E+03
33 -2.231502 2.822569 -1.725528 0.3191420E+03
34 3.572762 0.304624 2.248564 0.3191371E+03
35 3.027313 0.092474 4.964400 0.3196461E+03
36 3.541098 2.672863 0.877774 0.3191508E+03
37 -1.124539 -3.097150 1.687835 0.3191327E+03
38 0.453320 3.116622 -2.129970 0.3191485E+03
39 0.984197 -4.074068 3.232603 0.3195725E+03
40 2.155358 3.362685 1.799455 0.4361415E+07
41 -0.337259 0.663825 1.035789 0.4276109E+05
42 -2.370746 4.499777 1.029453 0.4531408E+00
43 0.371308 0.757092 5.365244 0.4524651E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -2.022448 -0.464357 1.328422 0.8033908E-02 0.2704536E-01 0.8639592E-03 0.8211048E+00 -0.2656431E+01 0.5432854E-02 -0.4104369E-02 0.1328485E-02
45 -1.317712 2.138217 -1.109257 0.2918430E-01 0.1185042E+00 0.2087994E-01 0.1608649E+01 -0.1250765E+02 0.2769369E-01 -0.2576133E-01 0.1932362E-02
46 -1.280287 0.000190 -0.145601 0.1220436E-01 0.4696182E-01 0.1999218E-02 0.9492782E+00 -0.1614186E+01 0.9684463E-02 -0.7628471E-02 0.2055992E-02
53 1.234954 1.270221 -0.173872 0.6888257E-02 0.2688676E-01 0.5305510E-03 0.6391314E+00 -0.1359800E+01 0.5197135E-02 -0.3672578E-02 0.1524556E-02
54 0.324378 -0.112427 -0.759975 0.6754821E-02 0.2637825E-01 0.5161916E-03 0.6305559E+00 -0.1370741E+01 0.5089415E-02 -0.3584268E-02 0.1505148E-02
56 2.069949 -0.955444 1.452459 0.4257284E-02 0.1728048E-01 0.3190044E-03 0.4459420E+00 -0.2365701E+01 0.3201168E-02 -0.2082215E-02 0.1118953E-02
58 -1.296756 2.251553 0.909113 0.7030342E-02 0.2830153E-01 0.7894743E-03 0.6281993E+00 -0.1809622E+01 0.5457712E-02 -0.3840044E-02 0.1617669E-02
63 0.402317 2.260000 0.618480 0.1008108E-01 0.4099227E-01 0.1299944E-02 0.7908422E+00 -0.1408432E+01 0.8182812E-02 -0.6117557E-02 0.2065255E-02
65 0.032195 0.814628 2.883946 0.6793478E-02 0.2753478E-01 0.7179387E-03 0.6098437E+00 -0.1709092E+01 0.5288792E-02 -0.3693891E-02 0.1594902E-02
73 -0.414032 -2.079760 1.272375 0.3042648E-01 0.1228222E+00 0.2050234E-01 0.1663754E+01 -0.3989222E+01 0.2898478E-01 -0.2726401E-01 0.1720769E-02
74 -0.362316 1.192217 -1.859812 0.2199209E-01 0.7975200E-01 0.7484353E-02 0.1491589E+01 -0.2314189E+01 0.1824855E-01 -0.1655910E-01 0.1689449E-02
77 0.179577 2.010025 -1.439055 0.2909534E-01 0.1157101E+00 0.1703333E-01 0.1639133E+01 -0.2853544E+01 0.2718770E-01 -0.2544787E-01 0.1739830E-02
78 0.718853 -0.402506 1.935823 0.9900547E-02 0.3864319E-01 0.1274084E-02 0.8140270E+00 -0.1524583E+01 0.7751224E-02 -0.5841650E-02 0.1909574E-02
80 1.438703 2.534869 -0.416006 0.4354236E-02 0.1778292E-01 0.3040393E-03 0.4499144E+00 -0.1738968E+01 0.3297187E-02 -0.2148643E-02 0.1148544E-02
87 1.389196 -0.274881 0.547007 0.6549741E-02 0.2568592E-01 0.4936971E-03 0.6151177E+00 -0.1378583E+01 0.4939315E-02 -0.3457149E-02 0.1482166E-02
93 0.743730 -2.056040 0.427302 0.2039487E-01 0.7282496E-01 0.6301812E-02 0.1440570E+01 -0.2368519E+01 0.1650872E-01 -0.1481120E-01 0.1697518E-02
94 2.113821 -0.022806 -1.123482 0.1143872E-01 0.5630686E-01 0.2153139E-02 0.7106911E+00 -0.1275475E+01 0.1105184E-01 -0.8026971E-02 0.3024872E-02
99 -0.713165 -1.985134 -0.239256 0.2082874E-01 0.7601450E-01 0.5946164E-02 0.1429404E+01 -0.1823481E+01 0.1719639E-01 -0.1538916E-01 0.1807232E-02
103 1.812901 1.640629 2.561854 0.3078004E-01 0.1245177E+00 0.2104612E-01 0.1673005E+01 -0.3827974E+01 0.2943291E-01 -0.2773638E-01 0.1696528E-02
106 2.489842 0.759525 1.517983 0.2584619E-01 0.9963276E-01 0.1218581E-01 0.1562687E+01 -0.2587308E+01 0.2309274E-01 -0.2127730E-01 0.1815447E-02
116 2.497147 1.636986 1.090106 0.2012663E-01 0.6927127E-01 0.4886812E-02 0.1481420E+01 -0.1824336E+01 0.1582104E-01 -0.1432426E-01 0.1496778E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -2.929477 0.905027 -2.697099 0.2402198E+00 0.8749708E+00 0.3092122E+01 0.7310843E+01 0.4448842E-02 0.4123607E+00 -0.6059788E+00 -0.1936180E+00
48 -2.810079 -1.724665 0.900458 0.2395879E+00 0.8648249E+00 0.3070493E+01 0.7364217E+01 0.2030449E-01 0.4095024E+00 -0.6027986E+00 -0.1932962E+00
49 -2.268049 -0.367980 1.562795 0.8232903E-02 0.2995338E-01 0.1499289E-02 0.7722460E+00 0.1311424E+01 0.5956038E-02 -0.4423730E-02 0.1532308E-02
50 -2.297132 0.191942 -1.527699 0.1486512E+00 0.6264607E+00 0.1232797E+01 0.4588457E+01 0.2255643E-01 0.2241805E+00 -0.2917457E+00 -0.6756527E-01
51 -2.274254 -1.220351 -0.388856 0.1176218E+00 0.4983181E+00 0.7555946E+00 0.3904689E+01 0.2375834E-01 0.1641271E+00 -0.2036746E+00 -0.3954754E-01
52 -2.276012 4.308226 0.977792 0.3303513E+00 -0.1752528E+01 0.6235008E+01 -0.6207380E+01 0.4147332E-02 0.1611873E+00 -0.7605065E+00 -0.5993192E+00
55 -1.143464 -1.485483 0.460411 0.6363168E-01 0.2339906E+00 0.1622573E+00 0.2986784E+01 0.1860494E-01 0.6811840E-01 -0.7773915E-01 -0.9620756E-02
57 -1.669510 2.302104 1.370222 0.8061864E-02 0.3241871E-01 0.1872146E-02 0.6889852E+00 0.3907051E+00 0.6333786E-02 -0.4562894E-02 0.1770892E-02
59 -1.515605 3.225231 -1.220218 0.1108284E+00 0.4120315E+00 0.5851274E+00 0.4276626E+01 0.1682792E-01 0.1420930E+00 -0.1811780E+00 -0.3908507E-01
60 -1.216150 -2.415455 -0.508659 0.3132470E-01 0.1205291E+00 0.3407196E-01 0.1779644E+01 0.1455333E+00 0.2902562E-01 -0.2791899E-01 0.1106640E-02
61 -1.606023 -2.559786 1.014879 0.9918351E-01 0.3783320E+00 0.4717268E+00 0.3870846E+01 0.3290197E-01 0.1240747E+00 -0.1535664E+00 -0.2949171E-01
62 -1.324486 1.197007 -1.283044 0.4473822E-01 0.1814234E+00 0.7931483E-01 0.2141499E+01 0.3232999E-01 0.4642548E-01 -0.4749511E-01 -0.1069631E-02
64 -0.936768 0.791086 1.549369 0.2122491E+00 0.6195077E+00 0.1807062E+01 0.8400586E+01 0.2972749E-02 0.3200941E+00 -0.4853113E+00 -0.1652172E+00
66 -0.483815 0.851987 3.201609 0.7928108E-02 0.3198769E-01 0.1840708E-02 0.6790673E+00 0.3184166E+00 0.6236357E-02 -0.4475791E-02 0.1760566E-02
67 -1.434203 0.941825 -2.680697 0.1880354E+00 0.6941199E+00 0.1856431E+01 0.6126957E+01 0.5552849E-01 0.2928884E+00 -0.4122469E+00 -0.1193584E+00
68 -1.392643 3.695512 0.107116 0.1467772E+00 0.5636163E+00 0.1129581E+01 0.4993371E+01 0.1484051E+00 0.2112004E+00 -0.2814968E+00 -0.7029636E-01
69 -0.117931 3.378364 -1.430181 0.1219596E+00 0.4831183E+00 0.7656758E+00 0.4278119E+01 0.4736094E-01 0.1666380E+00 -0.2124964E+00 -0.4585838E-01
70 -0.841046 4.587252 -0.937209 0.2477167E+00 0.9243568E+00 0.3400511E+01 0.7283929E+01 0.1587222E-02 0.4345990E+00 -0.6381089E+00 -0.2035098E+00
71 -0.602600 2.529660 -0.570916 0.5496513E-01 0.2179155E+00 0.1263431E+00 0.2512680E+01 0.2319914E-01 0.5913392E-01 -0.6378896E-01 -0.4655036E-02
72 -0.295591 -2.937727 1.894744 0.1702993E+00 0.6349197E+00 0.1504011E+01 0.5678700E+01 0.6068780E-01 0.2560499E+00 -0.3533699E+00 -0.9731997E-01
75 0.335740 1.375618 -1.427123 0.3814339E-01 0.1496856E+00 0.5236939E-01 0.1989750E+01 0.7922972E-01 0.3735748E-01 -0.3729355E-01 0.6392608E-04
76 -0.398910 1.025108 0.281253 0.1665227E+00 0.4203639E+00 0.9856672E+00 0.8262478E+01 0.1729311E-02 0.2147793E+00 -0.3244676E+00 -0.1096883E+00
79 -0.246524 -0.155774 0.836901 0.1593332E+00 0.3844889E+00 0.8519531E+00 0.8392788E+01 0.1163639E-01 0.1985371E+00 -0.3009519E+00 -0.1024148E+00
81 0.548032 -1.570324 -0.229389 0.3410997E-01 0.1350274E+00 0.4085864E-01 0.1830881E+01 0.1027727E+00 0.3280537E-01 -0.3185388E-01 0.9514856E-03
82 0.413280 -2.510503 -1.194217 0.2146835E+00 0.7854877E+00 0.2445565E+01 0.6752606E+01 0.5481821E-01 0.3519183E+00 -0.5074647E+00 -0.1555464E+00
84 0.228219 -1.872417 1.381255 0.4011504E-01 0.1609975E+00 0.6001989E-01 0.2012053E+01 0.7683422E-01 0.4033023E-01 -0.4041109E-01 -0.8085288E-04
88 0.824191 -3.477928 2.729430 0.2417380E+00 0.8724384E+00 0.3113397E+01 0.7409462E+01 0.3350227E-02 0.4147522E+00 -0.6113948E+00 -0.1966426E+00
89 1.146022 -2.995085 1.350778 0.1846386E+00 0.6835965E+00 0.1787475E+01 0.6035094E+01 0.5728350E-01 0.2858315E+00 -0.4007638E+00 -0.1149323E+00
90 0.432681 0.911596 1.276917 0.1622588E+00 0.4019133E+00 0.9110103E+00 0.8276139E+01 0.7829470E-02 0.2055810E+00 -0.3106836E+00 -0.1051026E+00
91 1.203873 0.660139 4.033371 0.1486263E+00 0.5746615E+00 0.1168689E+01 0.5000657E+01 0.1495390E+00 0.2155138E+00 -0.2873622E+00 -0.7184842E-01
92 0.149163 1.116927 -2.785023 0.8515951E-01 0.3344355E+00 0.3412481E+00 0.3396431E+01 0.7241399E-02 0.1030679E+00 -0.1225269E+00 -0.1945900E-01
95 1.140158 0.339526 -2.255091 0.1299178E+00 0.5461531E+00 0.9289833E+00 0.4204812E+01 0.1102331E-01 0.1867118E+00 -0.2368853E+00 -0.5017353E-01
96 1.402902 3.568139 1.155016 0.1546760E+00 0.6592906E+00 0.1377241E+01 0.4658448E+01 0.2372376E-01 0.2378514E+00 -0.3108801E+00 -0.7302875E-01
97 1.204982 -1.310623 -1.652156 0.1456345E+00 0.6058450E+00 0.1180507E+01 0.4585202E+01 0.1897373E-01 0.2167209E+00 -0.2819806E+00 -0.6525966E-01
98 1.037854 -1.987811 2.598020 0.1443787E+00 0.6119600E+00 0.1167395E+01 0.4474334E+01 0.1582900E-01 0.2160814E+00 -0.2791728E+00 -0.6309140E-01
100 2.043558 -1.530196 -0.600332 0.8048829E-01 0.3403869E+00 0.3283037E+00 0.3037584E+01 0.3271964E-01 0.9981254E-01 -0.1145284E+00 -0.1471583E-01
101 1.717559 -0.454852 3.277411 0.1251859E+00 0.5282908E+00 0.8605097E+00 0.4086323E+01 0.2664372E-01 0.1779971E+00 -0.2239215E+00 -0.4592439E-01
102 1.665255 2.238049 1.659152 0.5028339E-01 0.1969905E+00 0.9787193E-01 0.2396305E+01 0.3496804E-01 0.5250048E-01 -0.5575332E-01 -0.3252849E-02
104 1.810912 -2.695762 -1.655650 0.2396728E+00 0.8528481E+00 0.3025370E+01 0.7472044E+01 0.1223565E-01 0.4076630E+00 -0.6021139E+00 -0.1944509E+00
105 2.341272 0.892391 0.969817 0.3109015E-01 0.1194050E+00 0.3109223E-01 0.1774034E+01 0.1239171E+00 0.2872703E-01 -0.2760280E-01 0.1124230E-02
107 2.213843 1.498374 3.480848 0.1137775E+00 0.4254397E+00 0.6233219E+00 0.4327155E+01 0.2064797E-01 0.1476126E+00 -0.1888653E+00 -0.4125267E-01
108 1.891535 1.390782 -1.747170 0.1656767E+00 0.6900418E+00 0.1553910E+01 0.4990838E+01 0.3248412E-01 0.2585022E+00 -0.3444940E+00 -0.8599179E-01
109 2.850626 0.382135 2.867188 0.1139000E+00 0.4553313E+00 0.6622988E+00 0.4050346E+01 0.4507806E-01 0.1527323E+00 -0.1916317E+00 -0.3889944E-01
110 2.591311 0.261573 4.326635 0.2484329E+00 0.9266548E+00 0.3423136E+01 0.7300911E+01 0.2590618E-02 0.4363351E+00 -0.6410066E+00 -0.2046714E+00
111 2.450706 4.214125 2.040792 0.2536379E+00 0.9372166E+00 0.3512344E+01 0.7472457E+01 0.4003804E-02 0.4480074E+00 -0.6617106E+00 -0.2137032E+00
112 3.082065 -0.226862 0.102904 0.1853823E+00 0.7649098E+00 0.1957008E+01 0.5429796E+01 0.3499547E-01 0.3005393E+00 -0.4098511E+00 -0.1093118E+00
113 3.485648 1.679345 0.649034 0.8297775E-01 0.3323869E+00 0.3275287E+00 0.3272694E+01 0.1974112E-01 0.1007228E+00 -0.1183490E+00 -0.1762612E-01
114 3.513251 0.453294 1.369554 0.1528309E+00 0.5765780E+00 0.1198583E+01 0.5221242E+01 0.4044288E-01 0.2215319E+00 -0.2989193E+00 -0.7738738E-01
115 2.983237 1.046635 -0.436454 0.1088802E+00 0.4461816E+00 0.6181629E+00 0.3834274E+01 0.2991623E-01 0.1456462E+00 -0.1797470E+00 -0.3410081E-01
117 4.359817 0.537047 0.103490 0.2443690E+00 0.8575509E+00 0.3124878E+01 0.7675327E+01 0.1991587E-02 0.4171745E+00 -0.6199612E+00 -0.2027867E+00
118 -2.591985 -2.708527 -0.146275 0.2359830E+00 0.8451438E+00 0.2950507E+01 0.7347682E+01 0.2980809E-01 0.3996010E+00 -0.5879160E+00 -0.1883150E+00
119 -2.211668 1.957195 -1.900825 0.1594410E+00 0.6037859E+00 0.1318518E+01 0.5350530E+01 0.5865980E-01 0.2352383E+00 -0.3195300E+00 -0.8429178E-01
120 0.772432 2.275372 -2.242459 0.1440148E+00 0.5510257E+00 0.1065275E+01 0.4948266E+01 0.4380044E-01 0.2054468E+00 -0.2731373E+00 -0.6769042E-01
121 1.637507 0.814851 2.534503 0.5457213E-01 0.2154754E+00 0.1240204E+00 0.2510925E+01 0.2755557E-01 0.5845600E-01 -0.6304316E-01 -0.4587158E-02
122 0.380682 0.776354 5.146903 0.3301039E+00 -0.1758961E+01 0.6260908E+01 -0.6176960E+01 0.4253536E-02 0.1595495E+00 -0.7588393E+00 -0.5992898E+00
123 2.247540 2.858894 2.663107 0.1680009E+00 0.6461095E+00 0.1511405E+01 0.5455395E+01 0.5839814E-01 0.2545509E+00 -0.3475743E+00 -0.9302349E-01
124 1.439007 -2.678982 -0.178522 0.9308353E-01 0.3652281E+00 0.4194907E+00 0.3607201E+01 0.2315477E-01 0.1157652E+00 -0.1402233E+00 -0.2445813E-01
125 2.896397 2.983245 1.303254 0.2055641E+00 0.7574017E+00 0.2268699E+01 0.6514270E+01 0.5116604E-01 0.3318136E+00 -0.4742767E+00 -0.1424632E+00
126 0.039404 3.731345 -0.005259 0.1227232E+00 0.5171795E+00 0.8244382E+00 0.4038154E+01 0.2924047E-01 0.1732154E+00 -0.2171358E+00 -0.4392048E-01
127 1.577365 1.445584 -3.211833 0.2445244E+00 0.8702202E+00 0.3164108E+01 0.7571601E+01 0.1030258E-02 0.4195767E+00 -0.6215983E+00 -0.2020216E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
83 1.691160 -0.752139 1.302974 0.4008291E-02 0.1627246E-01 0.1406332E-03 0.4283105E+00 -0.1801684E+00 0.3002479E-02 -0.1936844E-02 0.1065636E-02
85 1.292187 2.228957 -0.178973 0.4182200E-02 0.1702284E-01 0.1570987E-03 0.4394633E+00 -0.4357958E+00 0.3148844E-02 -0.2041979E-02 0.1106865E-02
86 1.207670 0.209633 -0.319208 0.3775703E-02 0.1478315E-01 0.7943813E-04 0.4267523E+00 -0.1861810E+00 0.2726723E-02 -0.1757658E-02 0.9690649E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 84 1 13 2.454990 2.456667 27
2 98 1 24 1.897160 1.897360 25
3 89 1 33 1.817035 1.817371 24
4 72 1 39 1.850551 1.851126 27
5 88 1 41 1.713572 1.713602 22
6 118 2 5 1.724356 1.724413 22
7 71 3 15 2.323900 2.325522 31
8 68 3 23 1.915088 1.915946 28
9 126 3 25 1.964244 1.964577 24
10 70 3 26 1.703590 1.703618 25
11 59 3 34 2.026291 2.027224 27
12 69 3 40 1.985581 1.986564 26
13 105 4 16 2.570503 2.571733 29
14 117 4 21 1.710563 1.710582 26
15 112 4 22 1.804698 1.805159 24
16 115 4 27 2.016942 2.017382 25
17 114 4 35 1.894468 1.895122 25
18 113 4 38 2.134136 2.135460 27
19 55 5 13 2.269671 2.270770 29
20 51 5 18 1.978259 1.978604 28
21 48 5 28 1.717389 1.717439 26
22 60 5 29 2.550816 2.551481 31
23 61 5 39 2.065954 2.066986 30
24 127 6 8 1.709946 1.709956 22
25 75 6 15 2.474731 2.476272 31
26 95 6 20 1.943801 1.944265 25
27 108 6 27 1.847436 1.848087 24
28 92 6 31 2.125384 2.126550 26
29 120 6 40 1.918647 1.919413 26
30 111 7 9 1.722364 1.722379 22
31 102 7 16 2.374245 2.376265 29
32 96 7 25 1.895307 1.895556 25
33 123 7 32 1.879691 1.880225 26
34 125 7 38 1.801562 1.801827 23
35 121 10 16 2.328309 2.329809 27
36 91 10 17 1.908616 1.909572 24
37 101 10 24 1.955365 1.955629 26
38 107 10 32 2.014912 2.015951 25
39 109 10 35 2.011512 2.012510 26
40 110 10 37 1.702474 1.702505 25
41 81 11 13 2.519683 2.520982 30
42 104 11 19 1.717763 1.717797 24
43 97 11 20 1.896355 1.896897 25
44 100 11 22 2.136701 2.137241 26
45 82 11 29 1.762186 1.762422 23
46 124 11 33 2.087583 2.088564 26
47 62 12 15 2.406201 2.408020 29
48 50 12 18 1.886764 1.886966 26
49 47 12 30 1.715865 1.715901 24
50 67 12 31 1.810584 1.810875 24
51 119 12 34 1.876244 1.876807 25
52 79 13 36 1.767159 1.767187 24
53 66 14 17 3.022730 3.035564 33
54 57 14 23 3.021351 3.036737 33
55 49 14 28 3.068788 3.137824 33
56 64 14 36 1.636913 1.636941 26
57 76 15 36 1.746368 1.746415 24
58 90 16 36 1.757007 1.757070 24
59 122 17 43 0.982796 0.983067 21
60 52 23 42 0.982877 0.983154 22

Timing

Factor
Cpu 121094.65
System 293.49
Elapsed 122066.38


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