GENERAL INFO

Title: /PMoW P01Mo01W08O31-1H-iso-18
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115232
Program: ADF 2019
Author: Buils, Jordi
Formula: HMoO31PW8
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: -2
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 0.36
System 0.02
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.61
System 0.01
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -314.0050 eV
Kinetic Energy 313.8110 eV
Coulomb (Steric+OrbInt) Energy -51.2721 eV
XC Energy -297.6076 eV
Solvation -6.0256 eV
Total Bonding Energy -355.0994 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000053163
Orthogonalized Fragments: 0.00041642576682
SCF: 0.00030512518726

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
-14.48768742 -5.99236767 0.44971244 15.68450822

Quadrupole moment

XX YY ZZ XY XZ YZ
18.27935959 17.73991902 -10.66624598 -11.43674468 6.74839738 -6.84261491

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.189789 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.789 40.674 192.958 282.422
Internal Energy (kcal.mol-1): 0.889 0.889 103.908 105.685
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 170.796 176.758
G (kJ.mol-1 // kcal.mol-1) -34169.5 // -8166.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.402922 -2.346635 2.884856
W -0.097965 2.134179 -2.612144
W 0.017271 2.378401 2.737754
W 2.155951 -2.630546 -0.079539
W 2.391364 2.801043 -0.051980
W -2.525355 0.015667 2.333362
W 2.836725 -0.044100 2.371839
W 2.848471 0.356036 -2.341995
O 3.485965 -3.739443 -0.188106
O 3.521142 4.074726 0.227025
O -3.564447 4.015095 -0.010542
O 0.970579 -0.888565 0.907117
O -0.882649 -0.912700 -0.905122
O 0.914109 0.949288 -0.859531
O -0.836171 0.885223 0.967043
O -3.163970 -1.124962 0.945764
O 2.686095 -1.212619 -1.356218
O 4.104649 0.253700 3.505936
O 3.063895 1.326212 1.145043
O 0.243203 3.502648 4.022203
O 1.287978 1.107421 3.083823
O -1.172275 0.957175 -3.298384
O -1.173854 -1.325098 2.772737
O -1.359707 2.679580 -1.181932
O -0.213546 3.461092 -3.723770
O 1.120805 3.103571 1.318156
O 0.972850 -3.337762 -1.132058
O 3.410983 -1.468516 1.416977
O 4.070546 -0.004727 -3.501034
O 3.570027 1.700972 -1.352731
O -3.346459 1.520196 1.306811
O 1.748142 -1.361938 3.585130
O 1.543461 1.204013 -3.347595
O -1.510821 1.383690 3.336924
O -3.729321 -0.241967 3.523838
O -1.406984 3.536459 1.706483
O 1.234466 -3.356572 1.579238
O 1.416908 3.373570 -1.465851
O 0.050245 -3.500731 4.111528
Mo -2.389332 2.826571 0.363701
P -0.029200 -0.059962 -0.040834
H -4.008198 -1.590385 1.122674

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 0.402922 -2.346635 2.884856 0.4361416E+07
2 -0.097965 2.134179 -2.612144 0.4361414E+07
3 0.017271 2.378401 2.737754 0.4361414E+07
4 2.155951 -2.630546 -0.079539 0.4361414E+07
5 2.391364 2.801043 -0.051980 0.4361414E+07
6 -2.525355 0.015667 2.333362 0.4361414E+07
7 2.836725 -0.044100 2.371839 0.4361414E+07
8 2.848471 0.356036 -2.341995 0.4361415E+07
9 3.485965 -3.739443 -0.188106 0.3193662E+03
10 3.521142 4.074726 0.227025 0.3194010E+03
11 -3.564447 4.015095 -0.010542 0.3195621E+03
12 0.970579 -0.888565 0.907117 0.3187970E+03
13 -0.882649 -0.912700 -0.905122 0.3190697E+03
14 0.914109 0.949288 -0.859531 0.3187975E+03
15 -0.836171 0.885223 0.967043 0.3187750E+03
16 -3.163970 -1.124962 0.945764 0.3187686E+03
17 2.686095 -1.212619 -1.356218 0.3187776E+03
18 4.104649 0.253700 3.505936 0.3193905E+03
19 3.063895 1.326212 1.145043 0.3188822E+03
20 0.243203 3.502648 4.022203 0.3194248E+03
21 1.287978 1.107421 3.083823 0.3189455E+03
22 -1.172275 0.957175 -3.298384 0.3193934E+03
23 -1.173854 -1.325098 2.772737 0.3187946E+03
24 -1.359707 2.679580 -1.181932 0.3188699E+03
25 -0.213546 3.461092 -3.723770 0.3193677E+03
26 1.120805 3.103571 1.318156 0.3188533E+03
27 0.972850 -3.337762 -1.132058 0.3193929E+03
28 3.410983 -1.468516 1.416977 0.3191104E+03
29 4.070546 -0.004727 -3.501034 0.3194141E+03
30 3.570027 1.700972 -1.352731 0.3190379E+03
31 -3.346459 1.520196 1.306811 0.3190591E+03
32 1.748142 -1.361938 3.585130 0.3190669E+03
33 1.543461 1.204013 -3.347595 0.3189664E+03
34 -1.510821 1.383690 3.336924 0.3189887E+03
35 -3.729321 -0.241967 3.523838 0.3194804E+03
36 -1.406984 3.536459 1.706483 0.3191715E+03
37 1.234466 -3.356572 1.579238 0.3189720E+03
38 1.416908 3.373570 -1.465851 0.3191154E+03
39 0.050245 -3.500731 4.111528 0.3194251E+03
40 -2.389332 2.826571 0.363701 0.1240650E+06
41 -0.029200 -0.059962 -0.040834 0.2439641E+04
42 -4.008198 -1.590385 1.122674 0.4544231E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -3.177674 -0.122337 2.979328 0.2601374E+00 0.9726280E+00 0.3771942E+01 0.7510538E+01 0.1956733E-02 0.4664780E+00 -0.6897990E+00 -0.2233210E+00
45 -2.936991 0.817174 1.782316 0.1243460E+00 0.4786071E+00 0.7871846E+00 0.4460193E+01 0.1272612E-01 0.1687129E+00 -0.2177739E+00 -0.4906108E-01
50 -1.593048 1.818689 0.655868 0.3158211E-01 0.1250409E+00 0.3354573E-01 0.1738987E+01 0.9121189E-01 0.2990034E-01 -0.2854045E-01 0.1359887E-02
51 -1.840618 2.739472 -0.451947 0.1570353E+00 0.6726244E+00 0.1408503E+01 0.4682770E+01 0.2730648E-01 0.2433435E+00 -0.3185308E+00 -0.7518736E-01
52 -1.861071 3.192926 1.078940 0.1880933E+00 0.7025061E+00 0.1873720E+01 0.6056920E+01 0.5266551E-01 0.2943770E+00 -0.4131274E+00 -0.1187504E+00
54 0.672498 -1.594058 1.854521 0.3620190E-01 0.1357988E+00 0.4206365E-01 0.2010340E+01 0.9929170E-01 0.3400821E-01 -0.3406672E-01 -0.5850518E-04
55 0.202656 -2.015634 -0.878967 0.8069896E-02 0.3071149E-01 0.1568712E-02 0.7284933E+00 0.1176769E+01 0.6050794E-02 -0.4423716E-02 0.1627077E-02
56 0.211787 -2.972465 3.549654 0.2548982E+00 0.9222240E+00 0.3490532E+01 0.7656929E+01 0.4389944E-02 0.4479291E+00 -0.6653023E+00 -0.2173731E+00
57 -0.435414 -1.796046 2.817620 0.1593966E+00 0.6841650E+00 0.1484111E+01 0.4719732E+01 0.1840665E-01 0.2485723E+00 -0.3261034E+00 -0.7753108E-01
63 1.868491 -0.466962 1.610530 0.3629977E-01 0.1370813E+00 0.4269566E-01 0.2000514E+01 0.1428100E+00 0.3427326E-01 -0.3427619E-01 -0.2933927E-05
65 2.429919 -1.871481 -0.748559 0.1234324E+00 0.5292209E+00 0.8698418E+00 0.3984356E+01 0.2506276E-01 0.1760620E+00 -0.2198188E+00 -0.4375678E-01
66 2.246011 -0.737348 2.989528 0.9544091E-01 0.3845680E+00 0.4560578E+00 0.3571613E+01 0.2858251E-01 0.1213250E+00 -0.1465080E+00 -0.2518300E-01
67 2.736340 2.014522 0.579929 0.1150947E+00 0.4899944E+00 0.7291167E+00 0.3829841E+01 0.3359485E-01 0.1598574E+00 -0.1972163E+00 -0.3735883E-01
68 2.991589 2.204204 -0.736820 0.1016862E+00 0.4064462E+00 0.5213942E+00 0.3755894E+01 0.2232990E-01 0.1313481E+00 -0.1610846E+00 -0.2973651E-01
70 -2.010117 -0.995764 0.081043 0.8704769E-02 0.3692044E-01 0.2497764E-02 0.6875036E+00 0.1848119E+00 0.7211030E-02 -0.5191949E-02 0.2019081E-02
71 -3.819891 -1.484695 1.086829 0.3318452E+00 -0.1768552E+01 0.6328935E+01 -0.6197569E+01 0.3783156E-02 0.1619381E+00 -0.7660141E+00 -0.6040760E+00
72 -3.018830 3.462646 0.162720 0.2425165E+00 0.8586090E+00 0.3089652E+01 0.7569254E+01 0.5695150E-02 0.4138944E+00 -0.6131366E+00 -0.1992422E+00
73 -1.800743 -0.692066 2.557620 0.1332004E+00 0.5654331E+00 0.1010791E+01 0.4233908E+01 0.3037237E-01 0.1939885E+00 -0.2466187E+00 -0.5263022E-01
76 -0.734792 2.965480 2.178585 0.9351708E-01 0.3773197E+00 0.4348990E+00 0.3518751E+01 0.2179712E-01 0.1182072E+00 -0.1420845E+00 -0.2387728E-01
77 -0.798590 1.842367 3.036815 0.1522652E+00 0.5889899E+00 0.1227488E+01 0.5079721E+01 0.2849110E-01 0.2228277E+00 -0.2984078E+00 -0.7558019E-01
78 -0.158770 2.853553 -3.213796 0.2459623E+00 0.9020371E+00 0.3275159E+01 0.7376261E+01 0.2708238E-01 0.4275754E+00 -0.6296415E+00 -0.2020661E+00
79 -0.759203 2.416018 -1.846340 0.1225243E+00 0.5222139E+00 0.8489889E+00 0.3988429E+01 0.2551401E-01 0.1738195E+00 -0.2170856E+00 -0.4326606E-01
80 -0.404963 1.601731 1.814970 0.4072436E-01 0.1538382E+00 0.5697537E-01 0.2159266E+01 0.7202674E-01 0.3948043E-01 -0.4050131E-01 -0.1020883E-02
84 1.840957 0.639735 -1.576107 0.3728855E-01 0.1409605E+00 0.4565984E-01 0.2034581E+01 0.7894325E-01 0.3544322E-01 -0.3564633E-01 -0.2031035E-03
85 2.013998 0.561313 2.737301 0.1036899E+00 0.4358050E+00 0.5729724E+00 0.3618668E+01 0.4091011E-01 0.1383439E+00 -0.1677365E+00 -0.2939264E-01
86 2.140028 0.811453 -2.866365 0.1786111E+00 0.6933781E+00 0.1739775E+01 0.5629766E+01 0.5523333E-01 0.2782112E+00 -0.3830779E+00 -0.1048667E+00
87 3.003628 3.491319 0.098325 0.2522826E+00 0.9081949E+00 0.3401730E+01 0.7642689E+01 0.1293531E-01 0.4405763E+00 -0.6541038E+00 -0.2135276E+00
88 -1.644582 0.438832 1.611073 0.5543137E-01 0.2122641E+00 0.1219329E+00 0.2616150E+01 0.2505124E-01 0.5851545E-01 -0.6396489E-01 -0.5449439E-02
89 -1.972133 0.743653 2.846687 0.1313550E+00 0.5298222E+00 0.9200577E+00 0.4414630E+01 0.4267876E-01 0.1857607E+00 -0.2390659E+00 -0.5330519E-01
90 -2.884903 -0.594337 1.608570 0.1584022E+00 0.6216627E+00 0.1373275E+01 0.5140360E+01 0.1332255E+00 0.2367592E+00 -0.3181027E+00 -0.8134353E-01
91 0.353981 0.346098 -0.366746 0.1820478E+00 0.5323792E+00 0.1520206E+01 0.7568929E+01 0.1192676E-01 0.2566274E+00 -0.3801599E+00 -0.1235326E+00
92 0.374113 -0.390056 0.342835 0.1812231E+00 0.5260693E+00 0.1492892E+01 0.7601969E+01 0.1512829E-01 0.2543100E+00 -0.3771026E+00 -0.1227926E+00
95 1.533397 -1.720091 0.408963 0.5725428E-01 0.2163737E+00 0.1306342E+00 0.2708664E+01 0.2147696E-01 0.6048245E-01 -0.6687146E-01 -0.6389014E-02
98 2.753849 -0.480084 -1.810345 0.1687285E+00 0.7240818E+00 0.1671048E+01 0.4903125E+01 0.2674213E-01 0.2686080E+00 -0.3561955E+00 -0.8758751E-01
99 3.224156 1.080545 -1.805455 0.1954564E+00 0.7374819E+00 0.2070727E+01 0.6150987E+01 0.5533827E-01 0.3119237E+00 -0.4394769E+00 -0.1275532E+00
101 -0.892737 0.172654 -1.998202 0.8209154E-02 0.3130324E-01 0.1653395E-02 0.7353958E+00 0.1021185E+01 0.6176385E-02 -0.4526959E-02 0.1649425E-02
102 -0.350270 0.322862 0.366491 0.1839221E+00 0.5542230E+00 0.1601197E+01 0.7395803E+01 0.1342950E-01 0.2631590E+00 -0.3877623E+00 -0.1246033E+00
103 0.696601 2.764999 -1.999060 0.6461564E-01 0.2532485E+00 0.1815843E+00 0.2831147E+01 0.1843551E-01 0.7208240E-01 -0.8085267E-01 -0.8770276E-02
104 0.703368 1.696463 2.906131 0.1847564E+00 0.7730664E+00 0.1996551E+01 0.5342309E+01 0.3141561E-01 0.3009260E+00 -0.4085855E+00 -0.1076594E+00
105 0.775086 1.638538 -2.974977 0.1146572E+00 0.4511406E+00 0.6755450E+00 0.4133360E+01 0.2037540E-01 0.1528870E+00 -0.1929889E+00 -0.4010189E-01
106 0.602697 2.751612 1.975925 0.1399061E+00 0.5861026E+00 0.1103951E+01 0.4433029E+01 0.1853618E-01 0.2059425E+00 -0.2653593E+00 -0.5941685E-01
107 1.712329 2.944278 0.681783 0.1563160E+00 0.6554798E+00 0.1405853E+01 0.4768619E+01 0.1791563E-01 0.2394856E+00 -0.3151011E+00 -0.7561559E-01
108 1.622013 1.839771 -0.453779 0.3744892E-01 0.1426432E+00 0.4650552E-01 0.2025011E+01 0.1370172E+00 0.3580946E-01 -0.3595812E-01 -0.1486547E-03
109 -0.678391 1.496640 -2.983213 0.2452116E+00 0.9327160E+00 0.3346255E+01 0.7097392E+01 0.2031071E-01 0.4312798E+00 -0.6293806E+00 -0.1981008E+00
111 0.402771 1.511930 -1.696814 0.5486856E-01 0.2058297E+00 0.1170868E+00 0.2652432E+01 0.2087329E-01 0.5705285E-01 -0.6264826E-01 -0.5595416E-02
112 0.139157 2.987874 3.433855 0.2545445E+00 0.9203729E+00 0.3480193E+01 0.7654592E+01 0.1916707E-02 0.4469405E+00 -0.6637877E+00 -0.2168472E+00
113 1.861574 3.092367 -0.814199 0.2020491E+00 0.7700743E+00 0.2221284E+01 0.6225520E+01 0.5804675E-01 0.3281004E+00 -0.4636822E+00 -0.1355818E+00
114 3.129942 -0.812675 1.853280 0.2031113E+00 0.7636659E+00 0.2223382E+01 0.6332863E+01 0.5309320E-01 0.3287856E+00 -0.4666548E+00 -0.1378692E+00
115 3.510563 0.160406 -2.970249 0.2537194E+00 0.9196128E+00 0.3459386E+01 0.7619578E+01 0.6421089E-02 0.4452297E+00 -0.6605562E+00 -0.2153265E+00
116 3.523971 0.116474 2.986328 0.2511462E+00 0.9031450E+00 0.3365514E+01 0.7627812E+01 0.9906181E-02 0.4375667E+00 -0.6493471E+00 -0.2117804E+00
117 -2.880256 2.125046 0.865100 0.1588782E+00 0.6179864E+00 0.1339528E+01 0.5196866E+01 0.4797781E-01 0.2368141E+00 -0.3191316E+00 -0.8231749E-01
118 0.849952 -2.873385 2.175594 0.1808922E+00 0.6997880E+00 0.1782988E+01 0.5697442E+01 0.5595322E-01 0.2827564E+00 -0.3905658E+00 -0.1078094E+00
119 2.941742 0.691297 1.713964 0.1736275E+00 0.7245994E+00 0.1747820E+01 0.5139012E+01 0.2186607E-01 0.2759218E+00 -0.3706937E+00 -0.9477191E-01
120 2.876971 -3.230611 -0.136339 0.2458377E+00 0.9037041E+00 0.3276337E+01 0.7356441E+01 0.2824756E-01 0.4276193E+00 -0.6293125E+00 -0.2016932E+00
121 2.794496 -2.008716 0.705627 0.6381720E-01 0.2502476E+00 0.1763554E+00 0.2806335E+01 0.1737138E-01 0.7096954E-01 -0.7937718E-01 -0.8407641E-02
122 -0.379003 -0.409554 -0.395037 0.2362982E+00 0.1142540E+01 0.4052004E+01 0.5447230E+01 0.2547854E-02 0.4497434E+00 -0.6138518E+00 -0.1641083E+00
123 1.515063 -3.013065 -0.648187 0.2457012E+00 0.9335174E+00 0.3356598E+01 0.7114911E+01 0.2135560E-01 0.4323318E+00 -0.6312842E+00 -0.1989524E+00
124 1.665761 -2.987766 0.802335 0.1126028E+00 0.4441020E+00 0.6509553E+00 0.4074230E+01 0.2090231E-01 0.1494076E+00 -0.1877897E+00 -0.3838207E-01
125 1.128269 -1.812478 3.250295 0.2011132E+00 0.7541180E+00 0.2192649E+01 0.6308237E+01 0.5544782E-01 0.3239012E+00 -0.4592728E+00 -0.1353716E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -1.789288 -0.578911 0.489545 0.7105574E-02 0.3079316E-01 0.8201392E-03 0.5877026E+00 -0.1540326E+01 0.5886243E-02 -0.4074198E-02 0.1812046E-02
46 0.549016 1.745003 0.579029 0.7725499E-02 0.3179209E-01 0.7430225E-03 0.6543925E+00 -0.1361540E+01 0.6165536E-02 -0.4383049E-02 0.1782486E-02
48 -1.912470 1.992708 1.958732 0.1192302E-01 0.5143316E-01 0.1527441E-02 0.8337074E+00 -0.1117641E+01 0.1035887E-01 -0.7859448E-02 0.2499422E-02
49 -2.006253 1.458774 0.968049 0.2523930E-01 0.9808609E-01 0.1188965E-01 0.1525696E+01 -0.2669054E+01 0.2258308E-01 -0.2064464E-01 0.1938442E-02
58 0.405059 -1.869099 -0.667346 0.7879430E-02 0.2933720E-01 0.9886823E-03 0.7328568E+00 -0.2467321E+01 0.5785365E-02 -0.4236431E-02 0.1548935E-02
59 1.004237 -2.058385 1.396941 0.2813640E-01 0.1114420E+00 0.1754643E-01 0.1609454E+01 -0.5488636E+01 0.2604703E-01 -0.2423356E-01 0.1813469E-02
60 1.536944 -0.540505 -0.608469 0.1057253E-01 0.4589185E-01 0.1687350E-02 0.7647318E+00 -0.1441985E+01 0.9110931E-02 -0.6748900E-02 0.2362031E-02
61 2.164490 -1.383137 0.953197 0.2649289E-01 0.1021371E+00 0.1331395E-01 0.1588468E+01 -0.2831161E+01 0.2378292E-01 -0.2203156E-01 0.1751363E-02
62 1.453576 -1.032788 2.188293 0.2020838E-01 0.7030082E-01 0.5800154E-02 0.1469621E+01 -0.2316544E+01 0.1602162E-01 -0.1446803E-01 0.1553586E-02
64 -0.014683 -0.009326 2.780301 0.4235585E-02 0.1731709E-01 0.2770912E-03 0.4412255E+00 -0.1579534E+01 0.3204545E-02 -0.2079819E-02 0.1124726E-02
69 2.186739 1.413358 -1.024135 0.2095317E-01 0.7401252E-01 0.6549156E-02 0.1482715E+01 -0.2420725E+01 0.1690790E-01 -0.1531266E-01 0.1595233E-02
74 -0.480246 -0.609675 1.594645 0.1004117E-01 0.4347159E-01 0.1488571E-02 0.7408241E+00 -0.1426921E+01 0.8587132E-02 -0.6306366E-02 0.2280766E-02
75 -1.102626 2.174521 1.333102 0.2005740E-01 0.7240654E-01 0.6645515E-02 0.1409158E+01 -0.2914436E+01 0.1631910E-01 -0.1453657E-01 0.1782534E-02
81 1.744688 0.567788 0.534211 0.7754117E-02 0.3213218E-01 0.7686150E-03 0.6514687E+00 -0.1373831E+01 0.6227576E-02 -0.4422108E-02 0.1805469E-02
83 0.606111 0.480758 1.745737 0.8082939E-02 0.3363011E-01 0.8411317E-03 0.6670632E+00 -0.1372808E+01 0.6539744E-02 -0.4671960E-02 0.1867784E-02
93 -0.605470 1.526374 -0.513942 0.1024742E-01 0.4444513E-01 0.1585177E-02 0.7495717E+00 -0.1444250E+01 0.8795638E-02 -0.6479995E-02 0.2315643E-02
94 1.336770 1.004577 -2.054763 0.2806717E-01 0.1121046E+00 0.1809668E-01 0.1593386E+01 -0.6934862E+01 0.2612684E-01 -0.2422753E-01 0.1899305E-02
96 0.935989 2.131352 -1.384842 0.2657554E-01 0.1019626E+00 0.1295645E-01 0.1599469E+01 -0.2618265E+01 0.2378902E-01 -0.2208738E-01 0.1701635E-02
97 1.797240 1.814669 1.817600 0.1190659E-01 0.5844566E-01 0.2308098E-02 0.7319928E+00 -0.1269804E+01 0.1152352E-01 -0.8435622E-02 0.3087897E-02
100 -0.655937 0.397746 -1.836823 0.7946042E-02 0.2943041E-01 0.9744337E-03 0.7408580E+00 -0.2316071E+01 0.5813558E-02 -0.4269513E-02 0.1544044E-02
110 -0.961984 1.283213 2.143038 0.3005599E-01 0.1201692E+00 0.1967500E-01 0.1666116E+01 -0.3954527E+01 0.2837052E-01 -0.2669875E-01 0.1671774E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.827593 1.927238 1.880175 0.1189425E-01 0.5089656E-01 0.1209448E-02 0.8391112E+00 -0.8403304E+00 0.1026226E-01 -0.7800370E-02 0.2461886E-02
53 0.049373 -0.035307 2.503414 0.4173419E-02 0.1714022E-01 0.1780617E-03 0.4349273E+00 -0.4887867E+00 0.3167319E-02 -0.2049581E-02 0.1117737E-02
82 1.140998 1.115981 1.115694 0.4349823E-02 0.1777139E-01 0.1122562E-03 0.4494462E+00 -0.1877219E+00 0.3294702E-02 -0.2146556E-02 0.1148146E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 54 1 13 2.521835 2.523026 29
2 57 1 24 1.882109 1.882267 23
3 125 1 33 1.808211 1.808560 24
4 118 1 39 1.848262 1.848751 22
5 56 1 41 1.720768 1.720779 22
6 120 2 5 1.735044 1.735058 21
7 111 3 15 2.345189 2.346225 27
8 109 3 23 1.735052 1.735060 23
9 79 3 25 1.983674 1.983917 23
10 78 3 26 1.734868 1.734882 21
11 105 3 34 2.024939 2.025816 24
12 103 3 40 2.268241 2.268820 27
13 80 4 16 2.468474 2.469444 29
14 112 4 21 1.721855 1.721861 22
15 104 4 22 1.830260 1.830699 23
16 106 4 27 1.938793 1.939136 25
17 77 4 35 1.919250 1.919827 23
18 76 4 38 2.105498 2.106460 25
19 95 5 13 2.326606 2.327584 27
20 65 5 18 1.980272 1.980509 25
21 123 5 28 1.734266 1.734274 21
22 121 5 29 2.272659 2.273278 27
23 124 5 39 2.031696 2.032586 24
24 87 6 8 1.725256 1.725264 20
25 108 6 15 2.502682 2.503590 29
26 67 6 20 2.015016 2.015323 25
27 107 6 27 1.892913 1.893370 27
28 68 6 31 2.071559 2.072426 25
29 113 6 40 1.810078 1.810553 22
30 72 7 9 1.712759 1.712782 23
31 50 7 16 2.558351 2.559369 29
32 51 7 25 1.862985 1.863192 26
33 117 7 32 1.874077 1.874649 23
34 52 7 38 1.808870 1.809159 26
35 88 10 16 2.340149 2.341560 27
36 90 10 17 1.906381 1.907335 23
37 73 10 24 1.953780 1.954016 24
38 45 10 32 1.997905 1.998786 23
39 89 10 35 1.976842 1.977638 26
40 43 10 37 1.712641 1.712659 21
41 63 11 13 2.518141 2.518963 29
42 116 11 19 1.726989 1.726999 20
43 119 11 20 1.853211 1.853584 22
44 85 11 22 2.057070 2.057340 24
45 114 11 29 1.808451 1.808883 22
46 66 11 33 2.096136 2.097045 27
47 84 12 15 2.508267 2.509361 29
48 98 12 18 1.859786 1.859931 22
49 115 12 30 1.722495 1.722505 21
50 99 12 31 1.818828 1.819233 27
51 86 12 34 1.852929 1.853412 22
52 92 13 36 1.607716 1.607753 23
53 70 14 17 2.945379 2.950891 33
54 101 14 23 3.050905 3.095389 33
55 55 14 28 3.061910 3.110300 33
56 122 14 36 1.484092 1.484092 20
57 91 15 36 1.605828 1.605874 21
58 102 16 36 1.600123 1.600169 23
59 71 17 42 0.980121 0.980371 22

Timing

Factor
Cpu 31405.01
System 381.96
Elapsed 32490.27


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