GENERAL INFO

Title: /AsTaW As01Ta07W02O31-1H-iso-92450
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114760
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO31Ta7W2
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: -9
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 0.92

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.04
Elapsed 2.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.68

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.05
Elapsed 1.72

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -277.2849 eV
Kinetic Energy 336.5953 eV
Coulomb (Steric+OrbInt) Energy 11.8475 eV
XC Energy -353.0982 eV
Solvation -100.0879 eV
Total Bonding Energy -382.0282 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000046991
Orthogonalized Fragments: 0.00034712776100
SCF: 0.00027603280722

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
-28.01206994 -17.51958594 -15.94541061 36.68607465

Quadrupole moment

XX YY ZZ XY XZ YZ
22.63669708 43.37091427 45.51428956 -12.42842253 53.30419666 -10.20827455

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.952989 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.940 40.934 202.247 292.121
Internal Energy (kcal.mol-1): 0.889 0.889 99.346 101.123
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 176.096 182.058
G (kJ.mol-1 // kcal.mol-1) -36798.9 // -8795.2

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.448556 -2.406772 2.971377
Ta -0.148847 2.236673 -2.689496
Ta 0.019054 2.380255 2.816132
Ta 2.167158 -2.775520 -0.082209
Ta 2.367537 2.821913 -0.106903
Ta -2.550989 -0.011081 2.439317
Ta 2.744165 0.336216 -2.410083
O 3.660247 -3.813277 -0.153618
O 3.547158 4.160398 0.187690
O -3.669477 4.161096 0.073236
O 1.024330 -0.996526 1.019159
O -1.104143 -1.121493 -0.823690
O 0.890720 0.951235 -0.987454
O -0.940702 0.975838 1.060725
O -3.155130 -1.102699 0.878203
O 2.570290 -1.305821 -1.418860
O 4.151042 0.329524 3.576684
O 3.062646 1.275230 1.178184
O 0.287952 3.540999 4.171482
O 1.317520 1.034620 3.180405
O -1.381641 1.022912 -3.251198
O -1.233902 -1.414776 2.888699
O -1.524042 2.754085 -1.101020
O -0.391995 3.607171 -3.864467
O 1.109605 3.120852 1.359317
O 1.036246 -3.669961 -1.177750
O 3.501096 -1.462847 1.496721
O 3.993348 -0.102161 -3.646650
O 3.564686 1.711941 -1.417128
O -3.469650 1.601594 1.248321
O 1.887830 -1.422817 3.683180
O 1.435474 1.247952 -3.511948
O -1.611371 1.407806 3.468639
O -3.940522 -0.321871 3.540520
O -1.483926 3.666865 1.786592
O 1.233105 -3.510440 1.624607
O 1.283016 3.462347 -1.516569
O 0.087723 -3.607720 4.270022
W -2.467497 2.930222 0.458863
W 2.851026 -0.050069 2.440863
As -0.069575 -0.097389 -0.001357
H -2.439622 -1.145206 0.168062

Total CPs

Type CP Number
3,-3 42
3,-1 61
3,+1 23
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.448556 -2.406772 2.971377 0.3882648E+07
2 -0.148847 2.236673 -2.689496 0.3882646E+07
3 0.019054 2.380255 2.816132 0.3882647E+07
4 2.167158 -2.775520 -0.082209 0.3882647E+07
5 2.367537 2.821913 -0.106903 0.3882647E+07
6 -2.550989 -0.011081 2.439317 0.3882646E+07
7 2.744165 0.336216 -2.410083 0.3882648E+07
8 3.660247 -3.813277 -0.153618 0.3190325E+03
9 3.547158 4.160398 0.187690 0.3190614E+03
10 -3.669477 4.161096 0.073236 0.3192012E+03
11 1.024330 -0.996526 1.019159 0.3190197E+03
12 -1.104143 -1.121493 -0.823690 0.3192045E+03
13 0.890720 0.951235 -0.987454 0.3189929E+03
14 -0.940702 0.975838 1.060725 0.3189789E+03
15 -3.155130 -1.102699 0.878203 0.3186671E+03
16 2.570290 -1.305821 -1.418860 0.3187538E+03
17 4.151042 0.329524 3.576684 0.3191757E+03
18 3.062646 1.275230 1.178184 0.3189019E+03
19 0.287952 3.540999 4.171482 0.3190754E+03
20 1.317520 1.034620 3.180405 0.3188442E+03
21 -1.381641 1.022912 -3.251198 0.3190595E+03
22 -1.233902 -1.414776 2.888699 0.3187592E+03
23 -1.524042 2.754085 -1.101020 0.3188775E+03
24 -0.391995 3.607171 -3.864467 0.3190348E+03
25 1.109605 3.120852 1.359317 0.3187994E+03
26 1.036246 -3.669961 -1.177750 0.3190543E+03
27 3.501096 -1.462847 1.496721 0.3190843E+03
28 3.993348 -0.102161 -3.646650 0.3190621E+03
29 3.564686 1.711941 -1.417128 0.3188855E+03
30 -3.469650 1.601594 1.248321 0.3189821E+03
31 1.887830 -1.422817 3.683180 0.3189185E+03
32 1.435474 1.247952 -3.511948 0.3188310E+03
33 -1.611371 1.407806 3.468639 0.3188487E+03
34 -3.940522 -0.321871 3.540520 0.3190943E+03
35 -1.483926 3.666865 1.786592 0.3190404E+03
36 1.233105 -3.510440 1.624607 0.3188495E+03
37 1.283016 3.462347 -1.516569 0.3189110E+03
38 0.087723 -3.607720 4.270022 0.3190792E+03
39 -2.467497 2.930222 0.458863 0.4361417E+07
40 2.851026 -0.050069 2.440863 0.4361415E+07
41 -0.069575 -0.097389 -0.001357 0.4276094E+05
42 -2.439622 -1.145206 0.168062 0.4318512E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -3.116204 3.594477 0.250937 0.2276111E+00 0.8369932E+00 0.2768857E+01 0.6985758E+01 0.7104885E-02 0.3831252E+00 -0.5570021E+00 -0.1738769E+00
44 -3.014359 0.836915 1.816312 0.7201585E-01 0.2967596E+00 0.2574418E+00 0.2894599E+01 0.1101398E-01 0.8525161E-01 -0.9631332E-01 -0.1106171E-01
45 -2.995100 2.212123 0.884517 0.1857392E+00 0.7007357E+00 0.1828377E+01 0.5946089E+01 0.4435634E-01 0.2903991E+00 -0.4056143E+00 -0.1152152E+00
47 -2.850490 -0.581483 1.602055 0.1257623E+00 0.4945790E+00 0.8388926E+00 0.4398402E+01 0.7014109E-01 0.1730697E+00 -0.2224947E+00 -0.4942498E-01
49 -2.599911 -1.134565 0.328297 0.3067037E+00 -0.1484370E+01 0.5080120E+01 -0.6475441E+01 0.1239657E-02 0.1531030E+00 -0.6772985E+00 -0.5241956E+00
51 -1.686265 1.912152 0.747953 0.3331277E-01 0.1241676E+00 0.3380632E-01 0.1914062E+01 0.1212410E+00 0.3059729E-01 -0.3015268E-01 0.4446148E-03
53 -1.991647 -1.122209 -0.134133 0.5219550E-01 0.1335631E+00 0.1109231E+00 0.3761102E+01 0.8561373E-02 0.4319154E-01 -0.5299230E-01 -0.9800762E-02
54 -1.956656 2.830770 -0.375045 0.1848889E+00 0.7595826E+00 0.1928276E+01 0.5443644E+01 0.3016279E-01 0.2988845E+00 -0.4078733E+00 -0.1089888E+00
55 -1.934649 3.320274 1.173514 0.2016412E+00 0.7495205E+00 0.2174129E+01 0.6374730E+01 0.3836491E-01 0.3240030E+00 -0.4606259E+00 -0.1366229E+00
58 -1.116511 0.071660 -1.949644 0.6467712E-02 0.2148123E-01 0.7888592E-03 0.7202308E+00 0.9055072E+00 0.4224849E-02 -0.3079390E-02 0.1145459E-02
61 -1.706401 0.469547 1.709928 0.5417455E-01 0.2246436E+00 0.1332763E+00 0.2379275E+01 0.1850186E-01 0.5971098E-01 -0.6326105E-01 -0.3550070E-02
64 -0.844890 1.861238 3.148444 0.1215108E+00 0.4852425E+00 0.7778140E+00 0.4233302E+01 0.1349262E-01 0.1664645E+00 -0.2116184E+00 -0.4515388E-01
66 -0.772219 3.035415 2.268873 0.6668593E-01 0.2864635E+00 0.2263476E+00 0.2637956E+01 0.2139707E-01 0.7923050E-01 -0.8684513E-01 -0.7614629E-02
69 0.456100 -0.527809 0.491426 0.1674648E+00 0.4123351E+00 0.9713613E+00 0.8502937E+01 0.8851838E-02 0.2148083E+00 -0.3265328E+00 -0.1117245E+00
70 -0.487680 0.420190 0.507975 0.1678320E+00 0.4213243E+00 0.9932400E+00 0.8351947E+01 0.6728512E-02 0.2168407E+00 -0.3283502E+00 -0.1115096E+00
71 -0.450028 1.642136 1.900278 0.4117257E-01 0.1706234E+00 0.7040138E-01 0.1982689E+01 0.6499090E-01 0.4253278E-01 -0.4240971E-01 0.1230682E-03
72 -0.811285 1.585317 -2.989012 0.1969098E+00 0.7706391E+00 0.2141253E+01 0.5959471E+01 0.7519364E-02 0.3197983E+00 -0.4469367E+00 -0.1271385E+00
74 -0.865224 2.505430 -1.853975 0.7583380E-01 0.3404864E+00 0.3215778E+00 0.2749697E+01 0.2637155E-01 0.9575749E-01 -0.1063934E+00 -0.1063590E-01
76 0.156744 -2.229490 -0.820878 0.5811755E-02 0.1812962E-01 0.5192810E-03 0.7140630E+00 0.2159040E+01 0.3561008E-02 -0.2589610E-02 0.9713981E-03
77 -0.442009 -1.874844 2.922580 0.1328113E+00 0.5727543E+00 0.1009215E+01 0.4159455E+01 0.3228970E-01 0.1947234E+00 -0.2462583E+00 -0.5153487E-01
79 -0.277624 2.972313 -3.319679 0.1959548E+00 0.7426654E+00 0.2069299E+01 0.6134038E+01 0.2579005E-01 0.3135917E+00 -0.4415170E+00 -0.1279253E+00
80 0.162567 3.003748 3.543801 0.2046799E+00 0.7711725E+00 0.2254416E+01 0.6352146E+01 0.3647713E-02 0.3326371E+00 -0.4724810E+00 -0.1398440E+00
81 0.394891 0.404271 -0.476848 0.1726553E+00 0.4408504E+00 0.1078067E+01 0.8368005E+01 0.6293495E-02 0.2271850E+00 -0.3441574E+00 -0.1169724E+00
82 0.356635 1.556200 -1.797815 0.4860183E-01 0.2043680E+00 0.1065858E+00 0.2182502E+01 0.1790738E-01 0.5264607E-01 -0.5420013E-01 -0.1554067E-02
84 2.848428 -2.086160 0.739618 0.4108250E-01 0.1641140E+00 0.6900775E-01 0.2053820E+01 0.3693801E-01 0.4139652E-01 -0.4176455E-01 -0.3680277E-03
85 0.868384 -2.985613 2.247431 0.1548122E+00 0.6056820E+00 0.1290529E+01 0.5078206E+01 0.5166118E-01 0.2291044E+00 -0.3067884E+00 -0.7768393E-01
88 0.690789 1.712055 -3.107827 0.1103266E+00 0.4395923E+00 0.6375157E+00 0.3978291E+01 0.1140808E-01 0.1461331E+00 -0.1823682E+00 -0.3623506E-01
89 0.716176 1.663124 2.995450 0.1521158E+00 0.6379704E+00 0.1340834E+01 0.4682056E+01 0.2638351E-01 0.2307873E+00 -0.3020820E+00 -0.7129470E-01
91 0.716360 -1.669701 1.956811 0.3841169E-01 0.1581389E+00 0.5880859E-01 0.1905520E+01 0.6305204E-01 0.3891219E-01 -0.3828965E-01 0.6225414E-03
92 1.089273 -2.215263 1.372973 0.2724169E-01 0.1047658E+00 0.1745336E-01 0.1622247E+01 0.9417413E+01 0.2454247E-01 -0.2289349E-01 0.1648982E-02
94 2.327647 -0.772243 3.079085 0.9993312E-01 0.3884940E+00 0.4802449E+00 0.3817197E+01 0.2504053E-01 0.1265389E+00 -0.1559544E+00 -0.2941542E-01
95 1.158252 2.181198 -1.146401 0.2589997E-01 0.1000194E+00 0.1601720E-01 0.1562049E+01 0.6471942E+01 0.2317969E-01 -0.2135454E-01 0.1825151E-02
96 1.598271 1.851265 -0.539068 0.3289397E-01 0.1340588E+00 0.3997346E-01 0.1735848E+01 0.1114603E+00 0.3203920E-01 -0.3056370E-01 0.1475496E-02
101 1.558155 -1.851316 0.455380 0.4791902E-01 0.1954987E+00 0.9865164E-01 0.2228346E+01 0.1264979E-01 0.5073472E-01 -0.5259478E-01 -0.1860054E-02
102 1.217892 -1.876527 3.342554 0.1654277E+00 0.6404591E+00 0.1484080E+01 0.5363752E+01 0.5563217E-01 0.2498792E+00 -0.3396435E+00 -0.8976439E-01
104 1.697486 2.969465 0.673436 0.1338783E+00 0.5662316E+00 0.1027449E+01 0.4263860E+01 0.1006402E-01 0.1949691E+00 -0.2483803E+00 -0.5341120E-01
105 1.904507 -0.522608 1.702455 0.3714950E-01 0.1408571E+00 0.4559535E-01 0.2023436E+01 0.1289200E+00 0.3535182E-01 -0.3548937E-01 -0.1375474E-03
106 1.783443 3.152630 -0.859573 0.1641933E+00 0.6343656E+00 0.1449456E+01 0.5348097E+01 0.2987667E-01 0.2470880E+00 -0.3355845E+00 -0.8849656E-01
107 2.034644 0.522166 2.822847 0.1163942E+00 0.4731082E+00 0.7071271E+00 0.4041458E+01 0.3806000E-01 0.1585200E+00 -0.1987629E+00 -0.4024293E-01
108 1.778761 0.629502 -1.664207 0.4380819E-01 0.1856359E+00 0.8325990E-01 0.2020893E+01 0.3435996E-01 0.4657059E-01 -0.4673219E-01 -0.1616052E-03
109 2.041045 0.822142 -2.985830 0.1434322E+00 0.5691492E+00 0.1103331E+01 0.4758441E+01 0.5315484E-01 0.2077025E+00 -0.2731176E+00 -0.6541517E-01
110 2.647484 -0.534709 -1.877654 0.1436126E+00 0.6123545E+00 0.1177803E+01 0.4431982E+01 0.3615538E-01 0.2151401E+00 -0.2771915E+00 -0.6205146E-01
111 2.969616 -3.332032 -0.118698 0.1973017E+00 0.7335918E+00 0.2069736E+01 0.6281214E+01 0.2265028E-01 0.3142589E+00 -0.4451199E+00 -0.1308610E+00
112 2.376705 -1.994130 -0.783881 0.1103193E+00 0.4752467E+00 0.6905343E+00 0.3679427E+01 0.2969116E-01 0.1520676E+00 -0.1853235E+00 -0.3325592E-01
113 2.727425 2.008336 0.571753 0.8553830E-01 0.3751079E+00 0.4025076E+00 0.3050642E+01 0.4281019E-01 0.1101980E+00 -0.1266190E+00 -0.1642101E-01
114 2.983666 2.226495 -0.797857 0.9596237E-01 0.3979125E+00 0.4843178E+00 0.3483324E+01 0.2110715E-01 0.1240712E+00 -0.1486642E+00 -0.2459305E-01
115 3.187226 -0.812572 1.930098 0.1985585E+00 0.7414263E+00 0.2098379E+01 0.6280961E+01 0.4008350E-01 0.3176073E+00 -0.4498580E+00 -0.1322507E+00
116 3.414198 0.101433 -3.073835 0.2006497E+00 0.7666375E+00 0.2180418E+01 0.6181408E+01 0.4973132E-02 0.3252271E+00 -0.4587947E+00 -0.1335677E+00
117 2.949843 0.662490 1.764407 0.1806292E+00 0.7386156E+00 0.1855329E+01 0.5384862E+01 0.2004941E-01 0.2888252E+00 -0.3929966E+00 -0.1041713E+00
118 3.552486 0.153786 3.053671 0.2253983E+00 0.8225893E+00 0.2703676E+01 0.6993281E+01 0.6114782E-02 0.3767898E+00 -0.5479323E+00 -0.1711425E+00
119 3.175007 1.071646 -1.875598 0.1650325E+00 0.6360929E+00 0.1467985E+01 0.5379085E+01 0.3929258E-01 0.2485821E+00 -0.3381409E+00 -0.8955883E-01
120 -1.847504 -0.752373 2.671833 0.1263904E+00 0.5313001E+00 0.9067754E+00 0.4128545E+01 0.3756032E-01 0.1799457E+00 -0.2270663E+00 -0.4712066E-01
121 -2.045580 0.743346 2.973555 0.1269715E+00 0.5143972E+00 0.8691060E+00 0.4296929E+01 0.2265190E-01 0.1778299E+00 -0.2270604E+00 -0.4923057E-01
122 -0.573123 -0.593817 -0.399784 0.1974123E+00 0.5375811E+00 0.1477828E+01 0.8579454E+01 0.8641111E-02 0.2817699E+00 -0.4291445E+00 -0.1473746E+00
123 0.255442 -3.051976 3.668413 0.2040490E+00 0.7736124E+00 0.2248391E+01 0.6299615E+01 0.3744974E-02 0.3319962E+00 -0.4705894E+00 -0.1385931E+00
124 0.603195 2.870043 -2.066089 0.7189437E-01 0.2965488E+00 0.2501602E+00 0.2888518E+01 0.6294654E-02 0.8511591E-01 -0.9609462E-01 -0.1097871E-01
125 0.597250 2.766381 2.038063 0.1315355E+00 0.5522169E+00 0.9807330E+00 0.4245300E+01 0.2380705E-01 0.1897164E+00 -0.2413786E+00 -0.5166219E-01
126 -3.297801 -0.176182 3.030194 0.2068252E+00 0.7941535E+00 0.2339527E+01 0.6276455E+01 0.4034847E-02 0.3400451E+00 -0.4815519E+00 -0.1415067E+00
127 1.560028 -3.256736 -0.670419 0.2013551E+00 0.7614145E+00 0.2196756E+01 0.6260321E+01 0.6479194E-02 0.3255149E+00 -0.4606761E+00 -0.1351612E+00
128 1.673557 -3.145337 0.820730 0.9940208E-01 0.4058104E+00 0.5185214E+00 0.3622006E+01 0.1038588E-01 0.1288787E+00 -0.1563048E+00 -0.2742612E-01
129 3.000593 3.540989 0.050236 0.2028252E+00 0.7569560E+00 0.2196785E+01 0.6374004E+01 0.3814721E-02 0.3271943E+00 -0.4651497E+00 -0.1379553E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.743386 -0.349076 0.643170 0.1186712E-01 0.4516022E-01 0.1687402E-02 0.9421046E+00 -0.1491050E+01 0.9299439E-02 -0.7308822E-02 0.1990616E-02
48 -2.220770 1.088375 1.341779 0.2518808E-01 0.9441960E-01 0.1147495E-01 0.1579584E+01 -0.2980554E+01 0.2195092E-01 -0.2029694E-01 0.1653979E-02
50 -0.080770 -0.038966 2.952478 0.4186439E-02 0.1524327E-01 0.2296497E-03 0.4915974E+00 -0.1850398E+01 0.2852777E-02 -0.1894735E-02 0.9580412E-03
52 -0.081314 2.890018 -0.012624 0.3543420E-02 0.1357696E-01 0.1591031E-03 0.4180050E+00 -0.1465723E+01 0.2499295E-02 -0.1604350E-02 0.8949453E-03
56 0.568043 0.470451 1.791631 0.7320267E-02 0.2792003E-01 0.5759429E-03 0.6811489E+00 -0.1366104E+01 0.5445743E-02 -0.3911478E-02 0.1534265E-02
57 -0.653807 1.554288 -0.548731 0.8522826E-02 0.3361419E-01 0.9218952E-03 0.7290040E+00 -0.1467225E+01 0.6623401E-02 -0.4843256E-02 0.1780146E-02
59 0.555202 1.728099 0.547436 0.6873714E-02 0.2570002E-01 0.4914128E-03 0.6662932E+00 -0.1372833E+01 0.4996827E-02 -0.3568648E-02 0.1428179E-02
60 -0.571842 -0.667679 1.626550 0.9031545E-02 0.3282441E-01 0.9046034E-03 0.8222799E+00 -0.1501694E+01 0.6595353E-02 -0.4984605E-02 0.1610748E-02
62 -0.975742 1.387838 2.267150 0.2852529E-01 0.1077169E+00 0.1408845E-01 0.1703645E+01 -0.2438175E+01 0.2559913E-01 -0.2426903E-01 0.1330101E-02
63 -1.052978 2.274311 1.566868 0.1880219E-01 0.6427145E-01 0.4691369E-02 0.1425419E+01 -0.2180945E+01 0.1452915E-01 -0.1299043E-01 0.1538714E-02
68 -0.833740 0.306159 -1.794272 0.6233748E-02 0.2037028E-01 0.4631459E-03 0.7142742E+00 -0.2250200E+01 0.4001295E-02 -0.2910020E-02 0.1091275E-02
73 1.698638 0.575335 0.515343 0.6811346E-02 0.2603920E-01 0.5252044E-03 0.6476998E+00 -0.1413084E+01 0.5042600E-02 -0.3575399E-02 0.1467201E-02
75 0.300438 -2.113172 -0.687795 0.5776572E-02 0.1763866E-01 0.3856721E-03 0.7265484E+00 -0.3423707E+01 0.3473750E-02 -0.2537834E-02 0.9359160E-03
78 1.408462 -0.660056 -0.630761 0.1071914E-01 0.3951829E-01 0.1426872E-02 0.9086883E+00 -0.1635438E+01 0.8082624E-02 -0.6285675E-02 0.1796949E-02
83 2.245022 -1.611016 0.908503 0.2179896E-01 0.7914789E-01 0.6011283E-02 0.1481040E+01 -0.1685971E+01 0.1807553E-01 -0.1636409E-01 0.1711441E-02
86 0.978878 1.229730 -2.240057 0.2720151E-01 0.1020472E+00 0.1421908E-01 0.1661373E+01 -0.3832332E+01 0.2407196E-01 -0.2263213E-01 0.1439830E-02
90 0.847854 2.163624 -1.481548 0.2497966E-01 0.9111119E-01 0.1031757E-01 0.1614429E+01 -0.2583527E+01 0.2131405E-01 -0.1985031E-01 0.1463744E-02
93 1.025682 -2.186932 1.486452 0.2721288E-01 0.1024096E+00 0.1535195E-01 0.1656647E+01 -0.7890462E+01 0.2413729E-01 -0.2267218E-01 0.1465109E-02
97 1.802045 1.804865 1.880737 0.1117047E-01 0.5047462E-01 0.1727207E-02 0.7620655E+00 -0.1274493E+01 0.1001514E-01 -0.7411633E-02 0.2603511E-02
98 1.257253 2.177325 -1.039693 0.2585642E-01 0.9655565E-01 0.1340414E-01 0.1613552E+01 -0.6281157E+01 0.2258417E-01 -0.2102943E-01 0.1554740E-02
99 2.150035 1.511767 -1.029963 0.2023745E-01 0.6718751E-01 0.5314040E-02 0.1541407E+01 -0.2309783E+01 0.1551306E-01 -0.1422924E-01 0.1283820E-02
100 1.260431 -2.265743 1.101715 0.2692935E-01 0.9969321E-01 0.1366485E-01 0.1672338E+01 -0.3771493E+01 0.2356223E-01 -0.2220116E-01 0.1361069E-02
103 1.480824 -1.143203 2.303008 0.2036392E-01 0.6856593E-01 0.5956880E-02 0.1526185E+01 -0.2794344E+01 0.1578783E-01 -0.1443419E-01 0.1353648E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
65 -0.044996 2.514266 -0.006906 0.3435191E-02 0.1350249E-01 0.9728377E-04 0.3991328E+00 -0.4452127E+00 0.2474968E-02 -0.1574314E-02 0.9006538E-03
67 0.002816 -0.066025 2.508612 0.3974592E-02 0.1507031E-01 0.1166821E-03 0.4560144E+00 -0.3120392E+00 0.2798063E-02 -0.1828549E-02 0.9695140E-03
87 1.129521 1.109104 1.135392 0.4096500E-02 0.1527401E-01 0.8682037E-04 0.4731676E+00 -0.2601636E+00 0.2846801E-02 -0.1875098E-02 0.9717023E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 91 1 13 2.476180 2.478245 29
2 77 1 24 1.954881 1.955006 27
3 102 1 33 1.883173 1.883347 26
4 85 1 39 1.909814 1.910067 25
5 123 1 41 1.805258 1.805266 22
6 111 2 5 1.819713 1.819735 24
7 82 3 15 2.372762 2.374977 30
8 72 3 23 1.818929 1.818979 24
9 74 3 25 2.163824 2.163976 28
10 79 3 26 1.821522 1.821551 25
11 88 3 34 2.040605 2.040952 26
12 124 3 40 2.219970 2.220214 25
13 71 4 16 2.444375 2.446256 33
14 80 4 21 1.804607 1.804610 24
15 89 4 22 1.905110 1.905522 28
16 125 4 27 1.964713 1.964883 25
17 64 4 35 2.007413 2.007727 27
18 66 4 38 2.230306 2.230908 30
19 101 5 13 2.384091 2.386090 28
20 112 5 18 2.027108 2.027202 26
21 127 5 28 1.810855 1.810871 22
22 84 5 29 2.448575 2.448834 28
23 128 5 39 2.079852 2.080276 25
24 129 6 8 1.808268 1.808288 24
25 96 6 15 2.540825 2.542401 29
26 113 6 20 2.127640 2.127874 26
27 104 6 27 1.954881 1.955107 27
28 114 6 31 2.093297 2.093751 27
29 106 6 40 1.890370 1.890594 25
30 43 7 9 1.763098 1.763110 25
31 51 7 16 2.552049 2.553649 32
32 54 7 25 1.831493 1.831599 23
33 45 7 32 1.841958 1.842219 24
34 55 7 38 1.809121 1.809280 25
35 61 10 16 2.338279 2.340075 30
36 47 10 17 1.998423 1.999322 28
37 120 10 24 1.976619 1.976748 24
38 44 10 32 2.205251 2.205837 28
39 121 10 35 1.988875 1.989193 24
40 126 10 37 1.800011 1.800028 22
41 105 11 13 2.500768 2.502032 29
42 118 11 19 1.767547 1.767559 23
43 117 11 20 1.842705 1.842989 24
44 107 11 22 2.018691 2.018958 25
45 115 11 29 1.819323 1.819609 24
46 94 11 33 2.086992 2.087630 25
47 108 12 15 2.416066 2.418035 28
48 110 12 18 1.925887 1.926017 25
49 116 12 30 1.811555 1.811560 23
50 119 12 31 1.884630 1.884750 25
51 109 12 34 1.938567 1.938868 25
52 69 13 36 1.745431 1.745466 26
53 92 13 39 2.594209 2.600348 29
54 58 14 23 3.250888 3.281474 35
55 76 14 28 3.346836 3.420504 37
56 122 14 36 1.671931 1.671948 22
57 53 14 42 1.663622 1.666487 26
58 81 15 36 1.730366 1.730407 24
59 95 15 40 2.596063 2.613430 29
60 70 16 36 1.743186 1.743242 26
61 49 17 42 1.008989 1.009032 19

Timing

Factor
Cpu 158962.48
System 402.33
Elapsed 160933.72


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