GENERAL INFO

Title: /AsTaW As01Ta02W09O39-1H-iso-32981760
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114735
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO39Ta2W9
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 0.55
System 0.03
Elapsed 2.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.86

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 3.20

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -374.0096 eV
Kinetic Energy 414.6888 eV
Coulomb (Steric+OrbInt) Energy -12.9390 eV
XC Energy -414.8524 eV
Solvation -76.0306 eV
Total Bonding Energy -463.1427 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062658
Orthogonalized Fragments: 0.00042486328469
SCF: 0.00031995507349

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
-0.78899695 -1.65564174 -5.60430377 5.89676916

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.00710722 2.76326254 -5.32656686 7.18312508 10.26268358 -2.17601786

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.816846 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.561 41.761 229.597 320.918
Internal Energy (kcal.mol-1): 0.889 0.889 124.964 126.742
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 216.945 222.906
G (kJ.mol-1 // kcal.mol-1) -44554 // -10648.7

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.113583 -2.582647 2.598750
Ta -0.088590 2.582770 2.543283
As -0.077059 -0.080566 -0.050757
W 0.120202 2.509425 -2.525788
W 2.458532 -2.663335 0.038608
W 2.602822 2.535667 -0.103079
W -2.578040 2.504280 0.096047
W -2.591528 -2.531265 -0.077363
W -2.533925 -0.231070 -2.671207
W -2.550978 0.131816 2.614536
W 2.573588 -0.139607 2.579478
W 2.511659 -0.027908 -2.612730
O 0.933946 -1.045618 0.936863
O -1.073863 -1.044711 -1.024778
O 0.946586 0.905989 -1.011808
O -0.981905 0.946604 0.989028
O -3.028961 -1.113295 1.147766
O 2.985742 -1.166293 -1.135989
O -2.965347 1.125348 -1.069485
O 3.049902 1.187509 1.183762
O 1.341425 -1.138742 -3.304474
O 1.193420 1.135428 3.018697
O -1.148755 1.127281 -2.991599
O -1.239324 -1.147587 3.079467
O -1.143488 3.009663 -1.142132
O -1.244162 -3.023198 1.191966
O 1.195781 3.051991 1.118916
O 1.231161 -3.262619 -1.097283
O 3.394061 -1.470601 1.534611
O -3.452749 -1.563715 -1.550955
O 3.409601 1.551093 -1.475168
O -3.453276 1.518561 1.551422
O 1.535568 -1.470339 3.496774
O 1.537991 1.544708 -3.406698
O -1.576796 1.508038 3.479528
O -1.869067 -1.394328 -3.816558
O -1.601104 -3.659897 -1.341821
O -1.570247 3.431846 1.487821
O 1.585634 -3.469036 1.579366
O 1.495299 3.415753 -1.497221
O -0.212495 -3.818118 3.853112
O 3.897136 -0.170449 -3.695791
O -0.215079 3.724705 -3.739980
O 0.227557 3.831067 3.792621
O 3.822516 -3.754650 -0.193219
O 3.802077 3.778017 0.200385
O -3.810477 3.703374 -0.264468
O -3.894504 -3.654723 0.248542
O -3.908352 0.399992 -3.579017
O -3.823648 -0.202045 3.771228
O 3.809008 0.208670 3.773760
H -0.632578 -3.422531 -1.332670

Total CPs

Type CP Number
3,-3 52
3,+1 40
3,-1 78
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.113583 -2.582647 2.598750 0.3882646E+07
2 -0.088590 2.582770 2.543283 0.3882646E+07
3 -0.077059 -0.080566 -0.050757 0.4276088E+05
4 0.120202 2.509425 -2.525788 0.4361414E+07
5 2.458532 -2.663335 0.038608 0.4361415E+07
6 2.602822 2.535667 -0.103079 0.4361415E+07
7 -2.578040 2.504280 0.096047 0.4361414E+07
8 -2.591528 -2.531265 -0.077363 0.4361415E+07
9 -2.533925 -0.231070 -2.671207 0.4361415E+07
10 -2.550978 0.131816 2.614536 0.4361415E+07
11 2.573588 -0.139607 2.579478 0.4361415E+07
12 2.511659 -0.027908 -2.612730 0.4361415E+07
13 0.933946 -1.045618 0.936863 0.3190202E+03
14 -1.073863 -1.044711 -1.024778 0.3190819E+03
15 0.946586 0.905989 -1.011808 0.3190325E+03
16 -0.981905 0.946604 0.989028 0.3190008E+03
17 -3.028961 -1.113295 1.147766 0.3188715E+03
18 2.985742 -1.166293 -1.135989 0.3188126E+03
19 -2.965347 1.125348 -1.069485 0.3189666E+03
20 3.049902 1.187509 1.183762 0.3188453E+03
21 1.341425 -1.138742 -3.304474 0.3193063E+03
22 1.193420 1.135428 3.018697 0.3188462E+03
23 -1.148755 1.127281 -2.991599 0.3188259E+03
24 -1.239324 -1.147587 3.079467 0.3188635E+03
25 -1.143488 3.009663 -1.142132 0.3188555E+03
26 -1.244162 -3.023198 1.191966 0.3188470E+03
27 1.195781 3.051991 1.118916 0.3188475E+03
28 1.231161 -3.262619 -1.097283 0.3192099E+03
29 3.394061 -1.470601 1.534611 0.3189775E+03
30 -3.452749 -1.563715 -1.550955 0.3189018E+03
31 3.409601 1.551093 -1.475168 0.3189892E+03
32 -3.453276 1.518561 1.551422 0.3189190E+03
33 1.535568 -1.470339 3.496774 0.3188928E+03
34 1.537991 1.544708 -3.406698 0.3189192E+03
35 -1.576796 1.508038 3.479528 0.3189219E+03
36 -1.869067 -1.394328 -3.816558 0.3192421E+03
37 -1.601104 -3.659897 -1.341821 0.3187002E+03
38 -1.570247 3.431846 1.487821 0.3189050E+03
39 1.585634 -3.469036 1.579366 0.3188821E+03
40 1.495299 3.415753 -1.497221 0.3189171E+03
41 -0.212495 -3.818118 3.853112 0.3191252E+03
42 3.897136 -0.170449 -3.695791 0.3191991E+03
43 -0.215079 3.724705 -3.739980 0.3192596E+03
44 0.227557 3.831067 3.792621 0.3191101E+03
45 3.822516 -3.754650 -0.193219 0.3192053E+03
46 3.802077 3.778017 0.200385 0.3192363E+03
47 -3.810477 3.703374 -0.264468 0.3192262E+03
48 -3.894504 -3.654723 0.248542 0.3192563E+03
49 -3.908352 0.399992 -3.579017 0.3192058E+03
50 -3.823648 -0.202045 3.771228 0.3192466E+03
51 3.809008 0.208670 3.773760 0.3192349E+03
52 -0.632578 -3.422531 -1.332670 0.4413980E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.693930 -0.538018 0.546646 0.9613184E-02 0.3676112E-01 0.1152926E-02 0.8147101E+00 -0.1529383E+01 0.7374757E-02 -0.5559232E-02 0.1815525E-02
55 0.016518 -3.073545 0.064982 0.4773432E-02 0.1851520E-01 0.4146492E-03 0.5036582E+00 -0.4106014E+01 0.3474422E-02 -0.2320044E-02 0.1154378E-02
57 -0.619938 -1.691416 0.544212 0.9032381E-02 0.3373408E-01 0.9553967E-03 0.8002299E+00 -0.1507766E+01 0.6747138E-02 -0.5060758E-02 0.1686381E-02
63 -2.239550 -1.202062 -1.353238 0.3153383E-01 0.1331403E+00 0.2578977E-01 0.1629039E+01 -0.7279806E+01 0.3122717E-01 -0.2916926E-01 0.2057910E-02
66 -1.999699 1.998994 2.021966 0.1208078E-01 0.5402005E-01 0.1553720E-02 0.8113658E+00 -0.1057720E+01 0.1082959E-01 -0.8154172E-02 0.2675420E-02
67 -1.666177 0.485812 -0.522234 0.1022956E-01 0.3910922E-01 0.1361109E-02 0.8493682E+00 -0.1591334E+01 0.7902291E-02 -0.6027278E-02 0.1875013E-02
68 -0.182312 2.966276 0.193542 0.5606419E-02 0.2249675E-01 0.5482900E-03 0.5419626E+00 -0.2311320E+01 0.4257475E-02 -0.2890762E-02 0.1366713E-02
69 -2.194734 1.218679 1.245733 0.2736688E-01 0.1089674E+00 0.1700977E-01 0.1571661E+01 -0.5966211E+01 0.2529705E-01 -0.2335226E-01 0.1944790E-02
76 -2.922039 -0.305240 -0.292842 0.6182130E-02 0.2588501E-01 0.5682400E-03 0.5543639E+00 -0.1454406E+01 0.4912074E-02 -0.3352894E-02 0.1559180E-02
78 -2.928941 0.239503 0.286913 0.6519826E-02 0.2771295E-01 0.7676700E-03 0.5657924E+00 -0.1888626E+01 0.5272148E-02 -0.3616060E-02 0.1656088E-02
81 -1.736727 1.718409 -1.729954 0.1196998E-01 0.5897151E-01 0.2335602E-02 0.7319134E+00 -0.1268745E+01 0.1162700E-01 -0.8511130E-02 0.3115874E-02
82 0.532695 0.468996 1.670658 0.7810443E-02 0.3012459E-01 0.7028272E-03 0.7033176E+00 -0.1413687E+01 0.5903563E-02 -0.4275979E-02 0.1627584E-02
83 -1.801726 -1.741305 1.796894 0.1208694E-01 0.5941233E-01 0.2344066E-02 0.7383530E+00 -0.1249776E+01 0.1172986E-01 -0.8606633E-02 0.3123224E-02
88 -0.036916 -2.271589 -1.038541 0.6335619E-02 0.2444978E-01 0.7956743E-03 0.6113923E+00 -0.6084803E+01 0.4697813E-02 -0.3283182E-02 0.1414631E-02
89 -0.562091 -0.603115 1.689846 0.8006764E-02 0.3062179E-01 0.7342832E-03 0.7211258E+00 -0.1423248E+01 0.6023722E-02 -0.4391996E-02 0.1631726E-02
91 -0.561379 1.626628 -0.541682 0.8568363E-02 0.3309929E-01 0.8630116E-03 0.7469488E+00 -0.1429771E+01 0.6546694E-02 -0.4818564E-02 0.1728130E-02
92 0.346901 -1.920244 -0.706249 0.5962961E-02 0.2301099E-01 0.5519249E-03 0.5871933E+00 -0.1991107E+01 0.4398161E-02 -0.3043575E-02 0.1354587E-02
94 -1.058572 1.409389 2.203800 0.2509377E-01 0.9517884E-01 0.1098960E-01 0.1557217E+01 -0.2472676E+01 0.2203873E-01 -0.2028275E-01 0.1755980E-02
96 -0.327090 -1.006104 -2.738434 0.3139963E-02 0.1242005E-01 0.1101927E-03 0.3735630E+00 -0.1266825E+01 0.2263329E-02 -0.1421644E-02 0.8416848E-03
97 -0.286946 -0.518203 -3.209263 0.3307115E-02 0.1303956E-01 0.1433392E-03 0.3879412E+00 -0.1482235E+01 0.2384034E-02 -0.1508178E-02 0.8758554E-03
98 -0.598896 0.470079 -1.665592 0.9282240E-02 0.3623951E-01 0.1099465E-02 0.7795647E+00 -0.1503771E+01 0.7217045E-02 -0.5374212E-02 0.1842832E-02
101 0.138976 2.967010 -0.129929 0.5691339E-02 0.2301489E-01 0.6470619E-03 0.5432026E+00 -0.4838488E+01 0.4356720E-02 -0.2959719E-02 0.1397001E-02
103 -1.075301 2.163868 1.391505 0.2621934E-01 0.1002722E+00 0.1308029E-01 0.1590264E+01 -0.3072420E+01 0.2335616E-01 -0.2164428E-01 0.1711880E-02
108 0.078679 -0.115242 2.972714 0.4995304E-02 0.1966710E-01 0.4662221E-03 0.5114572E+00 -0.4561339E+01 0.3696971E-02 -0.2477165E-02 0.1219805E-02
109 1.375998 2.121357 -1.067324 0.2568714E-01 0.9833494E-01 0.1257236E-01 0.1567106E+01 -0.3102761E+01 0.2281004E-01 -0.2103635E-01 0.1773694E-02
114 2.165809 1.027378 -1.404253 0.2537687E-01 0.9816543E-01 0.1273542E-01 0.1538337E+01 -0.3311556E+01 0.2265305E-01 -0.2076475E-01 0.1888306E-02
115 1.678654 0.495621 0.535267 0.7027253E-02 0.2711746E-01 0.5671467E-03 0.6551490E+00 -0.1408102E+01 0.5259826E-02 -0.3740287E-02 0.1519539E-02
121 2.971438 -0.108712 0.141320 0.5071768E-02 0.2049843E-01 0.4983852E-03 0.5032976E+00 -0.3767004E+01 0.3846272E-02 -0.2567937E-02 0.1278335E-02
122 1.154054 -1.306147 2.190765 0.2436009E-01 0.9241506E-01 0.1221703E-01 0.1526400E+01 -0.5753989E+01 0.2128011E-01 -0.1945645E-01 0.1823656E-02
123 0.565805 -1.629555 -1.710415 0.3084283E-02 0.1181103E-01 0.8126908E-04 0.3812844E+00 -0.1139035E+01 0.2156145E-02 -0.1359533E-02 0.7966125E-03
128 1.590527 -1.997251 -1.987838 0.6863499E-02 0.3042648E-01 0.9522654E-03 0.5613980E+00 -0.1953050E+01 0.5782803E-02 -0.3958986E-02 0.1823816E-02
133 0.525982 1.664845 0.498948 0.7461342E-02 0.2861213E-01 0.6281021E-03 0.6861585E+00 -0.1403697E+01 0.5586708E-02 -0.4020383E-02 0.1566325E-02
145 1.380851 1.016930 -2.193590 0.2833255E-01 0.1108921E+00 0.1648702E-01 0.1636272E+01 -0.3441481E+01 0.2604241E-01 -0.2436180E-01 0.1680607E-02
146 2.034932 2.013152 -2.014762 0.1225954E-01 0.5802520E-01 0.1952101E-02 0.7740822E+00 -0.1136775E+01 0.1154238E-01 -0.8578456E-02 0.2963922E-02
149 1.775631 1.781071 1.761810 0.1200915E-01 0.5813796E-01 0.2248787E-02 0.7464612E+00 -0.1247356E+01 0.1149790E-01 -0.8461308E-02 0.3036591E-02
151 1.072491 -2.232406 1.391189 0.2692865E-01 0.1037611E+00 0.1437685E-01 0.1606705E+01 -0.3456893E+01 0.2423992E-01 -0.2253956E-01 0.1700363E-02
152 2.962280 0.114254 -0.084464 0.5086256E-02 0.2050962E-01 0.5207118E-03 0.5054204E+00 -0.6893186E+01 0.3850185E-02 -0.2572966E-02 0.1277219E-02
153 1.623322 -0.581236 -0.547584 0.8839418E-02 0.3533328E-01 0.9794024E-03 0.7370019E+00 -0.1427106E+01 0.6973910E-02 -0.5114498E-02 0.1859411E-02
156 2.146984 -1.405446 1.068191 0.2651712E-01 0.1048067E+00 0.1503083E-01 0.1550367E+01 -0.4034127E+01 0.2423816E-01 -0.2227464E-01 0.1963521E-02
159 2.005677 -2.026628 2.053873 0.1183827E-01 0.5303329E-01 0.1581836E-02 0.7989967E+00 -0.1109320E+01 0.1060444E-01 -0.7950559E-02 0.2653881E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.044709 -3.113905 -0.741301 0.1395237E+00 0.5175407E+00 0.9830638E+00 0.4997455E+01 0.1111210E+00 0.1940229E+00 -0.2586606E+00 -0.6463770E-01
56 -1.812581 2.757974 -0.560872 0.1331979E+00 0.5487593E+00 0.9678088E+00 0.4362414E+01 0.1155496E-01 0.1912064E+00 -0.2452229E+00 -0.5401653E-01
58 -3.029298 -2.007680 -0.862528 0.1365288E+00 0.5378614E+00 0.9739489E+00 0.4637848E+01 0.6027143E-01 0.1935819E+00 -0.2526984E+00 -0.5911653E-01
59 -3.013145 0.866642 2.037324 0.1348121E+00 0.5345776E+00 0.9504210E+00 0.4568958E+01 0.4324656E-01 0.1908655E+00 -0.2480867E+00 -0.5722113E-01
60 -3.243330 3.151257 -0.097782 0.2315855E+00 0.8531452E+00 0.2885641E+01 0.7054114E+01 0.9494269E-02 0.3929485E+00 -0.5726107E+00 -0.1796622E+00
61 -3.295078 -3.137946 0.096731 0.2348902E+00 0.8793002E+00 0.3017187E+01 0.7007839E+01 0.3060345E-02 0.4032998E+00 -0.5867745E+00 -0.1834747E+00
65 -3.025713 1.972143 0.869772 0.1362212E+00 0.5271542E+00 0.9572270E+00 0.4714293E+01 0.3311415E-01 0.1914073E+00 -0.2510261E+00 -0.5961878E-01
70 -0.258836 -1.243401 -3.529025 0.4561309E-02 0.1726219E-01 0.5463579E-03 0.5008025E+00 0.1595707E+00 0.3237237E-02 -0.2158928E-02 0.1078309E-02
71 -2.807175 -1.774011 0.577936 0.1459629E+00 0.6126109E+00 0.1195006E+01 0.4551621E+01 0.1625270E-01 0.2182840E+00 -0.2834153E+00 -0.6513127E-01
72 -2.933875 0.026698 0.062037 0.6673481E-02 0.2655014E-01 0.1071302E-02 0.6139511E+00 0.9034510E+00 0.5104210E-02 -0.3570885E-02 0.1533325E-02
73 -2.788923 -0.528371 1.833387 0.1264944E+00 0.5247573E+00 0.8670508E+00 0.4185751E+01 0.7322715E-02 0.1789805E+00 -0.2267717E+00 -0.4779121E-01
74 -3.276273 0.109363 -3.159950 0.2275289E+00 0.8427656E+00 0.2796740E+01 0.6933738E+01 0.2144039E-01 0.3839407E+00 -0.5571901E+00 -0.1732493E+00
75 -2.747568 0.481648 -1.823238 0.8484008E-01 0.3588755E+00 0.3663716E+00 0.3145366E+01 0.1759053E-02 0.1068457E+00 -0.1239725E+00 -0.1712682E-01
77 -3.238294 -0.047627 3.238954 0.2346314E+00 0.8634714E+00 0.2967481E+01 0.7123205E+01 0.1395395E-02 0.4001904E+00 -0.5845129E+00 -0.1843225E+00
80 -1.868567 -2.780156 0.597556 0.1505879E+00 0.6179243E+00 0.1253012E+01 0.4753294E+01 0.2113073E-01 0.2253697E+00 -0.2962584E+00 -0.7088864E-01
84 -2.770722 1.761339 -0.528831 0.1794275E+00 0.7428242E+00 0.1837395E+01 0.5295117E+01 0.1471492E-01 0.2876933E+00 -0.3896805E+00 -0.1019872E+00
86 -1.745230 1.692289 0.533987 0.4626095E-01 0.1852055E+00 0.8335274E-01 0.2218112E+01 0.3443592E-01 0.4798453E-01 -0.4966768E-01 -0.1683149E-02
87 -1.795496 -1.746792 -0.537000 0.5543211E-01 0.2204063E+00 0.1281644E+00 0.2519561E+01 0.1952506E-01 0.5987301E-01 -0.6464445E-01 -0.4771441E-02
90 -2.030456 2.981858 0.835840 0.1403365E+00 0.5555239E+00 0.1030852E+01 0.4701047E+01 0.2283208E-01 0.2014017E+00 -0.2639224E+00 -0.6252069E-01
93 -1.768517 -0.619750 -1.805659 0.5197279E-01 0.2080338E+00 0.1127667E+00 0.2397577E+01 0.1877912E-01 0.5545468E-01 -0.5890091E-01 -0.3446229E-02
95 -1.846831 -0.551717 2.847928 0.1599804E+00 0.6627441E+00 0.1440697E+01 0.4902058E+01 0.1093176E-01 0.2458244E+00 -0.3259628E+00 -0.8013841E-01
99 -1.734472 0.527590 1.764196 0.4625590E-01 0.1845337E+00 0.8318942E-01 0.2225783E+01 0.1452066E-01 0.4786944E-01 -0.4960547E-01 -0.1736026E-02
100 -1.796959 0.489752 -2.824577 0.1305952E+00 0.5403972E+00 0.9338536E+00 0.4286589E+01 0.1530734E-01 0.1865854E+00 -0.2380715E+00 -0.5148609E-01
102 -2.021514 0.867356 3.061062 0.1621714E+00 0.6278954E+00 0.1395199E+01 0.5292769E+01 0.3632937E-01 0.2431203E+00 -0.3292668E+00 -0.8614645E-01
105 -0.872680 3.019836 1.976822 0.1203613E+00 0.4906743E+00 0.7841556E+00 0.4120639E+01 0.1336733E-01 0.1660245E+00 -0.2093805E+00 -0.4335596E-01
110 -0.849559 -3.474095 -1.333582 0.3190461E+00 -0.1645699E+01 0.5659564E+01 -0.6237614E+01 0.2557701E-02 0.1534350E+00 -0.7182947E+00 -0.5648597E+00
111 -0.606942 -2.803469 1.851134 0.1173481E+00 0.5082352E+00 0.7910427E+00 0.3813659E+01 0.4711590E-02 0.1654657E+00 -0.2038726E+00 -0.3840690E-01
112 -0.556603 1.770726 -2.757073 0.1419461E+00 0.6011951E+00 0.1131403E+01 0.4427277E+01 0.1729185E-01 0.2111015E+00 -0.2719043E+00 -0.6080279E-01
113 -0.521745 1.724906 1.727035 0.4218772E-01 0.1805820E+00 0.7821591E-01 0.1950962E+01 0.2065162E-01 0.4477653E-01 -0.4440755E-01 0.3689745E-03
118 -0.873295 2.007451 3.024965 0.1042378E+00 0.4336998E+00 0.5859062E+00 0.3668307E+01 0.7883487E-02 0.1385726E+00 -0.1687203E+00 -0.3014769E-01
119 0.032433 -2.206510 -1.015449 0.6339947E-02 0.2438269E-01 0.8742756E-03 0.6137726E+00 0.5147029E+01 0.4687341E-02 -0.3279010E-02 0.1408331E-02
120 -0.601156 -1.820254 2.842853 0.1098713E+00 0.4775859E+00 0.6906369E+00 0.3636655E+01 0.1686304E-01 0.1519650E+00 -0.1845334E+00 -0.3256848E-01
124 -0.554199 2.757461 -1.786257 0.1406257E+00 0.5871783E+00 0.1093447E+01 0.4462905E+01 0.1288861E-01 0.2070514E+00 -0.2673083E+00 -0.6025686E-01
125 0.054839 2.965850 -0.044929 0.5697106E-02 0.2256798E-01 0.7011733E-03 0.5548952E+00 0.4515368E+01 0.4283116E-02 -0.2924237E-02 0.1358879E-02
127 -0.563006 -0.543219 -0.519613 0.1876633E+00 0.5012024E+00 0.1341335E+01 0.8457314E+01 0.2736819E-01 0.2601515E+00 -0.3950024E+00 -0.1348509E+00
129 0.519776 1.670679 -1.732906 0.5168946E-01 0.2083242E+00 0.1100493E+00 0.2372521E+01 0.1230493E-01 0.5531461E-01 -0.5854816E-01 -0.3233549E-02
130 -0.513828 0.413131 0.449361 0.1775835E+00 0.4624662E+00 0.1169981E+01 0.8359961E+01 0.1203989E-02 0.2381693E+00 -0.3607221E+00 -0.1225528E+00
131 0.507357 -1.774639 1.727990 0.4460480E-01 0.1902196E+00 0.8849537E-01 0.2032328E+01 0.1530349E-01 0.4781113E-01 -0.4806736E-01 -0.2562296E-03
132 0.012707 -3.377219 -1.239145 0.2781102E-01 0.8927279E-01 0.3167259E-01 0.1970556E+01 0.5782834E-02 0.2220868E-01 -0.2209915E-01 0.1095219E-03
134 0.891776 -3.039838 2.048231 0.1225046E+00 0.5046499E+00 0.8212772E+00 0.4126137E+01 0.3555529E-01 0.1708689E+00 -0.2155754E+00 -0.4470645E-01
135 -0.060735 -3.246740 3.272758 0.2122579E+00 0.8011734E+00 0.2439228E+01 0.6496207E+01 0.2234205E-02 0.3503867E+00 -0.5004801E+00 -0.1500934E+00
136 0.866080 -1.985783 3.060590 0.1167034E+00 0.4811748E+00 0.7411296E+00 0.3991316E+01 0.1856380E-01 0.1602175E+00 -0.2001413E+00 -0.3992378E-01
137 0.591758 1.812287 2.783952 0.1217503E+00 0.5253339E+00 0.8536460E+00 0.3923087E+01 0.1414647E-01 0.1734277E+00 -0.2155220E+00 -0.4209428E-01
138 0.852352 2.973923 -1.967720 0.1435567E+00 0.5627312E+00 0.1079239E+01 0.4819677E+01 0.5049995E-01 0.2067962E+00 -0.2729095E+00 -0.6611336E-01
139 0.593822 2.819898 1.784330 0.1270160E+00 0.5439324E+00 0.9317506E+00 0.4065983E+01 0.1446467E-01 0.1828062E+00 -0.2296294E+00 -0.4682313E-01
140 -0.059757 3.165455 -3.181364 0.2354451E+00 0.8742752E+00 0.3012542E+01 0.7075888E+01 0.1470506E-02 0.4034739E+00 -0.5883791E+00 -0.1849051E+00
141 0.080480 3.253502 3.214574 0.2103104E+00 0.7911581E+00 0.2385168E+01 0.6478150E+01 0.2534695E-02 0.3454114E+00 -0.4930333E+00 -0.1476219E+00
143 0.408605 -0.546473 0.424420 0.1807871E+00 0.4763344E+00 0.1233785E+01 0.8362064E+01 0.9015294E-02 0.2453532E+00 -0.3716228E+00 -0.1262696E+00
144 0.413520 0.394967 -0.514519 0.1790265E+00 0.4667100E+00 0.1198156E+01 0.8396434E+01 0.2821633E-02 0.2410642E+00 -0.3654508E+00 -0.1243867E+00
147 0.875160 1.983664 -2.977736 0.1485097E+00 0.5878048E+00 0.1170305E+01 0.4882455E+01 0.6675843E-01 0.2175479E+00 -0.2881446E+00 -0.7059671E-01
148 1.695089 0.429253 -1.779064 0.4356951E-01 0.1708328E+00 0.7172380E-01 0.2176104E+01 0.1782487E-01 0.4396172E-01 -0.4521524E-01 -0.1253517E-02
150 1.361286 -2.150039 -2.150332 0.7094734E-02 0.2845627E-01 0.1365392E-02 0.6343498E+00 0.5877900E+00 0.5494845E-02 -0.3875624E-02 0.1619221E-02
154 1.722557 -0.586946 1.724108 0.3737158E-01 0.1467849E+00 0.4838818E-01 0.1961105E+01 0.6258710E-01 0.3645835E-01 -0.3622046E-01 0.2378829E-03
155 1.662167 -1.818755 0.477114 0.4653661E-01 0.1846017E+00 0.8480073E-01 0.2247512E+01 0.1605304E-01 0.4805422E-01 -0.4995801E-01 -0.1903799E-02
157 2.010103 -0.847791 3.053367 0.1515307E+00 0.5879769E+00 0.1207387E+01 0.5047625E+01 0.2259234E-01 0.2216581E+00 -0.2963220E+00 -0.7466389E-01
158 1.877948 -0.625831 -2.986130 0.2326235E+00 0.8949779E+00 0.3017128E+01 0.6774703E+01 0.1240342E-01 0.4017967E+00 -0.5798490E+00 -0.1780522E+00
161 1.834491 0.538971 2.798826 0.1451773E+00 0.5998866E+00 0.1161324E+01 0.4606545E+01 0.1477154E-01 0.2151230E+00 -0.2802743E+00 -0.6515132E-01
162 1.989977 0.806384 -3.013556 0.1204935E+00 0.4611736E+00 0.7254397E+00 0.4392262E+01 0.2426963E-01 0.1612621E+00 -0.2072307E+00 -0.4596866E-01
163 1.987503 -3.074415 0.860910 0.1431207E+00 0.5442537E+00 0.1051336E+01 0.4958106E+01 0.1646289E-01 0.2031451E+00 -0.2702268E+00 -0.6708168E-01
164 1.792135 -2.983517 -0.570007 0.2191956E+00 0.8533848E+00 0.2674397E+01 0.6434594E+01 0.1934899E-01 0.3710302E+00 -0.5287142E+00 -0.1576840E+00
166 1.742716 1.688458 -0.552432 0.3704349E-01 0.1454155E+00 0.4748165E-01 0.1950694E+01 0.5489146E-01 0.3605512E-01 -0.3575637E-01 0.2987468E-03
167 1.848928 2.797130 0.546639 0.1434151E+00 0.5986925E+00 0.1142748E+01 0.4522732E+01 0.1232079E-01 0.2126040E+00 -0.2755349E+00 -0.6293086E-01
168 2.004911 2.985211 -0.840839 0.1283792E+00 0.5001386E+00 0.8434943E+00 0.4501397E+01 0.2484504E-01 0.1771615E+00 -0.2292884E+00 -0.5212688E-01
169 2.722691 -1.866825 -0.586373 0.1284590E+00 0.5296473E+00 0.8942794E+00 0.4255010E+01 0.7305517E-02 0.1821768E+00 -0.2319419E+00 -0.4976501E-01
170 2.969168 0.802690 -2.004856 0.8738020E-01 0.3511204E+00 0.3671552E+00 0.3376853E+01 0.7869406E-02 0.1079235E+00 -0.1280669E+00 -0.2014338E-01
171 2.996061 -0.851056 2.010369 0.1682096E+00 0.6601738E+00 0.1524230E+01 0.5350233E+01 0.5031243E-01 0.2571991E+00 -0.3493548E+00 -0.9215566E-01
172 2.748515 -0.635622 -1.823985 0.1461588E+00 0.5976383E+00 0.1175708E+01 0.4676090E+01 0.8626359E-02 0.2160485E+00 -0.2826874E+00 -0.6663890E-01
173 3.259384 -0.104167 -3.197498 0.2272503E+00 0.8345560E+00 0.2769452E+01 0.6987658E+01 0.1752712E-01 0.3820757E+00 -0.5555123E+00 -0.1734367E+00
174 2.964261 0.042418 -0.010614 0.5088594E-02 0.2031039E-01 0.5503023E-03 0.5107691E+00 0.8008926E+01 0.3817311E-02 -0.2557025E-02 0.1260286E-02
175 2.809785 0.565268 1.836756 0.1251674E+00 0.5240493E+00 0.8557572E+00 0.4118380E+01 0.1111319E-01 0.1772680E+00 -0.2235236E+00 -0.4625565E-01
176 3.194624 -3.252379 -0.085792 0.2284592E+00 0.8429829E+00 0.2809422E+01 0.6979251E+01 0.1313931E-01 0.3856384E+00 -0.5605310E+00 -0.1748926E+00
177 3.240826 0.047817 3.224600 0.2339595E+00 0.8487505E+00 0.2918338E+01 0.7212195E+01 0.5998903E-02 0.3965148E+00 -0.5808420E+00 -0.1843272E+00
178 2.823920 1.814595 0.584190 0.1488194E+00 0.6170676E+00 0.1235503E+01 0.4667092E+01 0.1652271E-01 0.2228409E+00 -0.2914149E+00 -0.6857399E-01
179 3.018150 1.999748 -0.838323 0.1721134E+00 0.6773618E+00 0.1607926E+01 0.5417723E+01 0.4607136E-01 0.2658003E+00 -0.3622600E+00 -0.9645979E-01
180 2.935804 -2.025641 0.824259 0.9047830E-01 0.3574130E+00 0.3901821E+00 0.3515741E+01 0.4463516E-02 0.1119260E+00 -0.1344987E+00 -0.2257273E-01
181 -2.173233 -0.858657 -3.287379 0.2275580E+00 0.8853437E+00 0.2894496E+01 0.6601683E+01 0.1366856E-01 0.3910889E+00 -0.5608419E+00 -0.1697530E+00
182 3.250589 3.206687 0.060125 0.2339824E+00 0.8481865E+00 0.2916761E+01 0.7218173E+01 0.6551218E-02 0.3964626E+00 -0.5808786E+00 -0.1844160E+00
183 -3.005316 -0.935255 -2.064310 0.1349427E+00 0.5102699E+00 0.9254018E+00 0.4794339E+01 0.3474716E-01 0.1869786E+00 -0.2463897E+00 -0.5941113E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -1.126079 -1.122754 1.191760 0.5290912E-02 0.2020399E-01 0.1475534E-03 0.5479323E+00 -0.8253278E-01 0.3828599E-02 -0.2606201E-02 0.1222398E-02
64 -1.954924 1.955778 1.979718 0.1207560E-01 0.5367135E-01 0.1369710E-02 0.8160528E+00 -0.9305460E+00 0.1077017E-01 -0.8122500E-02 0.2647668E-02
79 0.774496 -1.451808 -1.513732 0.3030099E-02 0.1181889E-01 0.6197342E-04 0.3699400E+00 -0.8219285E+00 0.2151993E-02 -0.1349264E-02 0.8027291E-03
85 -1.109045 1.110140 -1.126441 0.5493867E-02 0.2141875E-01 0.1662207E-03 0.5503208E+00 -0.2974994E+00 0.4060925E-02 -0.2767161E-02 0.1293763E-02
104 -0.075831 -2.433048 -0.135519 0.3891896E-02 0.1552230E-01 0.1041624E-03 0.4274900E+00 -0.3059422E+00 0.2863534E-02 -0.1846493E-02 0.1017040E-02
106 0.013243 -0.060358 2.342330 0.4251744E-02 0.1698367E-01 0.1304020E-03 0.4527518E+00 -0.2278449E+00 0.3151002E-02 -0.2056088E-02 0.1094914E-02
107 -2.291108 -0.025298 0.027489 0.5458098E-02 0.2257354E-01 0.2332353E-03 0.5165143E+00 -0.4272164E+00 0.4248072E-02 -0.2852759E-02 0.1395314E-02
116 0.021073 2.258050 0.005395 0.4492727E-02 0.1814753E-01 0.1390325E-03 0.4644928E+00 -0.2806320E+00 0.3375813E-02 -0.2214744E-02 0.1161069E-02
117 1.110534 1.069447 1.062288 0.4420092E-02 0.1688827E-01 0.1051167E-03 0.4857509E+00 -0.1307164E+00 0.3156523E-02 -0.2090980E-02 0.1065543E-02
126 -0.286757 -0.654486 -2.750813 0.3062751E-02 0.1218794E-01 0.9055120E-04 0.3652042E+00 -0.5587847E+00 0.2216785E-02 -0.1386585E-02 0.8301994E-03
142 2.302401 -0.000931 0.048046 0.4178908E-02 0.1725013E-01 0.1328298E-03 0.4331040E+00 -0.2765793E+00 0.3186317E-02 -0.2060102E-02 0.1126215E-02
160 1.916116 -1.947482 1.965768 0.1179893E-01 0.5241486E-01 0.1233874E-02 0.8039517E+00 -0.8439560E+00 0.1049160E-01 -0.7879490E-02 0.2612113E-02
165 1.925808 1.891862 -1.904829 0.1216310E-01 0.5701995E-01 0.1420928E-02 0.7774281E+00 -0.7788701E+00 0.1135036E-01 -0.8445738E-02 0.2904625E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 131 1 13 2.407763 2.409961 30
2 120 1 24 2.029986 2.030166 28
3 111 1 26 2.004145 2.004451 27
4 136 1 33 2.016362 2.016749 29
5 134 1 39 1.997939 1.998354 29
6 135 1 41 1.790569 1.790577 24
7 143 2 13 1.711389 1.711404 24
8 127 2 14 1.694671 1.694725 24
9 144 2 15 1.716031 1.716046 22
10 130 2 16 1.719005 1.719010 22
11 129 3 15 2.355006 2.356754 30
12 112 3 23 1.933275 1.933733 27
13 124 3 25 1.939498 1.940011 26
14 147 3 34 1.927902 1.928517 28
15 138 3 40 1.941719 1.942307 29
16 140 3 43 1.750308 1.750319 23
17 113 4 16 2.427089 2.429176 29
18 137 4 22 1.991071 1.991355 27
19 139 4 27 1.974487 1.974756 27
20 118 4 35 2.060670 2.060966 29
21 105 4 38 2.007546 2.007888 28
22 141 4 44 1.794169 1.794169 23
23 155 5 13 2.397547 2.399335 29
24 169 5 18 1.974529 1.974943 26
25 164 5 28 1.776466 1.776548 24
26 180 5 29 2.129754 2.130281 30
27 163 5 39 1.945518 1.946015 26
28 176 5 45 1.762147 1.762173 25
29 166 6 15 2.494946 2.496415 30
30 178 6 20 1.916605 1.917058 28
31 167 6 27 1.933811 1.934182 27
32 179 6 31 1.871605 1.872061 27
33 168 6 40 1.986150 1.986688 28
34 182 6 46 1.753207 1.753217 25
35 86 7 16 2.402377 2.403972 30
36 84 7 19 1.846598 1.846926 26
37 56 7 25 1.961234 1.961585 27
38 65 7 32 1.963618 1.964121 26
39 90 7 38 1.952706 1.953244 27
40 60 7 47 1.756901 1.756916 24
41 87 8 14 2.326101 2.328122 30
42 71 8 17 1.924299 1.924780 29
43 80 8 26 1.915357 1.915684 28
44 58 8 30 1.961970 1.962642 28
45 54 8 37 1.963060 1.964100 28
46 61 8 48 1.751034 1.751052 24
47 93 9 14 2.346171 2.348433 30
48 75 9 19 2.142780 2.143153 28
49 100 9 23 1.966333 1.966737 27
50 183 9 30 1.968539 1.969114 27
51 181 9 36 1.762678 1.762708 24
52 74 9 49 1.763918 1.763944 24
53 99 10 16 2.401696 2.403495 30
54 73 10 17 1.982468 1.982853 26
55 95 10 24 1.890362 1.890700 28
56 59 10 32 1.966574 1.967188 28
57 102 10 35 1.895054 1.895483 28
58 77 10 50 1.751881 1.751890 24
59 154 11 13 2.491478 2.492964 30
60 175 11 20 1.983969 1.984367 28
61 161 11 22 1.929635 1.930030 28
62 171 11 29 1.880551 1.881048 26
63 157 11 33 1.920877 1.921331 26
64 177 11 51 1.753245 1.753259 25
65 148 12 15 2.425813 2.427339 28
66 172 12 18 1.923913 1.924328 27
67 158 12 21 1.755537 1.755593 24
68 170 12 31 2.143266 2.143788 29
69 162 12 34 2.012843 2.013421 26
70 173 12 42 1.764337 1.764367 25
71 119 14 28 3.199611 3.205810 35
72 72 17 19 3.151471 3.155817 35
73 174 18 20 3.305411 3.309390 35
74 150 21 28 3.065079 3.074972 33
75 70 21 36 3.261106 3.263088 35
76 125 25 27 3.253662 3.258494 35
77 132 28 52 1.885338 1.887650 26
78 110 37 52 0.997231 0.997331 19

Timing

Factor
Cpu 234789.48
System 427.35
Elapsed 236658.79


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