GENERAL INFO

Title: /AsTaW As01Ta06W03O31-3H-iso-122691
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114780
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO31Ta6W3
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: -6
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 0.77
System 0.04
Elapsed 1.49

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.50
System 0.06
Elapsed 1.99

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.08
Elapsed 3.28

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.08
Elapsed 3.18

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.44

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -293.2501 eV
Kinetic Energy 340.0210 eV
Coulomb (Steric+OrbInt) Energy -41.7640 eV
XC Energy -340.8305 eV
Solvation -44.8288 eV
Total Bonding Energy -380.6524 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000047704
Orthogonalized Fragments: 0.00036506320574
SCF: 0.00029095773541

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
-21.35157711 -9.83361920 -33.20149984 40.68082477

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.79333726 24.96450462 19.20427737 3.73826216 18.45609609 -1.94492491

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.610552 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.947 40.908 194.841 284.696
Internal Energy (kcal.mol-1): 0.889 0.889 114.153 115.930
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 178.038 184.000
G (kJ.mol-1 // kcal.mol-1) -36595 // -8746.4

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.402493 -2.462364 2.943109
Ta -0.027907 2.425979 2.824444
Ta 2.335251 -2.657745 0.085762
Ta 2.404384 2.742739 0.031137
Ta -2.567860 -0.031116 2.406379
Ta 2.811029 -0.063442 2.486409
O 3.499857 -3.933056 -0.363898
O 3.540897 4.109739 0.183331
O -3.606631 4.075563 -0.117120
O 0.930778 -0.984044 1.022334
O -1.033839 -1.014696 -1.032039
O 0.980749 0.963892 -0.947784
O -0.981931 1.010345 0.964503
O -3.157680 -1.091894 0.822947
O 2.726016 -1.168625 -1.454541
O 4.192828 0.214668 3.581688
O 3.137446 1.338844 1.140680
O 0.192223 3.613618 4.141050
O 1.336381 1.152863 3.172803
O -1.103563 0.777512 -2.986593
O -1.253054 -1.427371 2.857941
O -1.368884 2.745481 -1.208242
O -0.410845 3.327387 -3.893478
O 1.053551 3.176508 1.290653
O 0.847188 -3.112683 -1.163539
O 3.431386 -1.537053 1.316380
O 4.016269 -0.030894 -3.689668
O 3.598961 1.702853 -1.517372
O -3.458109 1.612143 1.192794
O 1.812682 -1.458458 3.661556
O 1.493196 1.228605 -3.439918
O -1.614707 1.405498 3.409509
O -3.956939 -0.336057 3.484740
O -1.526936 3.659860 1.707943
O 1.336009 -3.510386 1.594541
O 1.288819 3.335530 -1.656367
O 0.038005 -3.680794 4.202857
W 0.003936 2.300611 -2.552442
W -2.433110 2.877611 0.370953
W 2.847308 0.358926 -2.452221
As -0.060655 -0.063031 -0.016626
H -1.141580 0.010686 -2.327883
H -2.523211 -1.123843 0.063778
H 0.103298 -2.461211 -1.214890

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 22
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.402493 -2.462364 2.943109 0.3882648E+07
2 -0.027907 2.425979 2.824444 0.3882647E+07
3 2.335251 -2.657745 0.085762 0.3882646E+07
4 2.404384 2.742739 0.031137 0.3882647E+07
5 -2.567860 -0.031116 2.406379 0.3882646E+07
6 2.811029 -0.063442 2.486409 0.3882647E+07
7 3.499857 -3.933056 -0.363898 0.3191410E+03
8 3.540897 4.109739 0.183331 0.3191426E+03
9 -3.606631 4.075563 -0.117120 0.3192813E+03
10 0.930778 -0.984044 1.022334 0.3190143E+03
11 -1.033839 -1.014696 -1.032039 0.3192078E+03
12 0.980749 0.963892 -0.947784 0.3189891E+03
13 -0.981931 1.010345 0.964503 0.3190113E+03
14 -3.157680 -1.091894 0.822947 0.3186564E+03
15 2.726016 -1.168625 -1.454541 0.3189028E+03
16 4.192828 0.214668 3.581688 0.3191308E+03
17 3.137446 1.338844 1.140680 0.3188095E+03
18 0.192223 3.613618 4.141050 0.3191289E+03
19 1.336381 1.152863 3.172803 0.3188228E+03
20 -1.103563 0.777512 -2.986593 0.3187418E+03
21 -1.253054 -1.427371 2.857941 0.3187593E+03
22 -1.368884 2.745481 -1.208242 0.3187822E+03
23 -0.410845 3.327387 -3.893478 0.3193262E+03
24 1.053551 3.176508 1.290653 0.3188330E+03
25 0.847188 -3.112683 -1.163539 0.3186535E+03
26 3.431386 -1.537053 1.316380 0.3188519E+03
27 4.016269 -0.030894 -3.689668 0.3192801E+03
28 3.598961 1.702853 -1.517372 0.3190661E+03
29 -3.458109 1.612143 1.192794 0.3190330E+03
30 1.812682 -1.458458 3.661556 0.3189064E+03
31 1.493196 1.228605 -3.439918 0.3189433E+03
32 -1.614707 1.405498 3.409509 0.3188487E+03
33 -3.956939 -0.336057 3.484740 0.3191402E+03
34 -1.526936 3.659860 1.707943 0.3190909E+03
35 1.336009 -3.510386 1.594541 0.3188505E+03
36 1.288819 3.335530 -1.656367 0.3189689E+03
37 0.038005 -3.680794 4.202857 0.3191228E+03
38 0.003936 2.300611 -2.552442 0.4361414E+07
39 -2.433110 2.877611 0.370953 0.4361416E+07
40 2.847308 0.358926 -2.452221 0.4361416E+07
41 -0.060655 -0.063031 -0.016626 0.4276089E+05
42 -1.141580 0.010686 -2.327883 0.4256917E+00
43 -2.523211 -1.123843 0.063778 0.4528195E+00
44 0.103298 -2.461211 -1.214890 0.4525262E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.733328 0.476070 1.646869 0.4828778E-01 0.2026439E+00 0.1035400E+00 0.2177418E+01 0.2699166E-01 0.5215899E-01 -0.5365702E-01 -0.1498026E-02
46 -3.013844 0.832449 1.773017 0.6782613E-01 0.2803983E+00 0.2261622E+00 0.2772253E+01 0.1620012E-01 0.7912202E-01 -0.8814445E-01 -0.9022433E-02
47 -1.865034 -0.768570 2.640267 0.1283048E+00 0.5401885E+00 0.9361169E+00 0.4163633E+01 0.4338321E-01 0.1837459E+00 -0.2324446E+00 -0.4869874E-01
49 -1.679226 1.900984 0.648212 0.4246143E-01 0.1670806E+00 0.6592171E-01 0.2131465E+01 0.7398735E-01 0.4268536E-01 -0.4360058E-01 -0.9152182E-03
50 -1.860891 2.799707 -0.467017 0.1491419E+00 0.6399131E+00 0.1273381E+01 0.4516736E+01 0.3624875E-01 0.2270821E+00 -0.2941860E+00 -0.6710385E-01
51 -2.973825 2.191379 0.815139 0.1948159E+00 0.7260721E+00 0.2014343E+01 0.6213563E+01 0.4641481E-01 0.3089910E+00 -0.4364639E+00 -0.1274729E+00
52 -2.854911 -0.582516 1.554052 0.1257815E+00 0.5007281E+00 0.8503450E+00 0.4345492E+01 0.6914651E-01 0.1741176E+00 -0.2230532E+00 -0.4893558E-01
53 -3.315526 -0.193552 2.985823 0.2156302E+00 0.8128188E+00 0.2515018E+01 0.6573583E+01 0.2435378E-02 0.3581003E+00 -0.5129959E+00 -0.1548956E+00
55 -3.067691 3.524775 0.107406 0.2377637E+00 0.8777551E+00 0.3051897E+01 0.7163890E+01 0.2696117E-02 0.4082984E+00 -0.5971580E+00 -0.1888596E+00
57 1.592703 -1.777851 0.538923 0.4855400E-01 0.2065608E+00 0.1065399E+00 0.2155793E+01 0.1945040E-01 0.5298106E-01 -0.5432192E-01 -0.1340859E-02
58 -2.054440 0.732264 2.925063 0.1243724E+00 0.5069149E+00 0.8361890E+00 0.4212615E+01 0.1016529E-01 0.1734624E+00 -0.2201960E+00 -0.4673364E-01
63 -1.991591 -1.064581 -0.277919 0.3322472E-01 0.1035436E+00 0.4318868E-01 0.2285205E+01 0.3030881E-01 0.2711638E-01 -0.2834684E-01 -0.1230466E-02
64 -1.941631 3.292881 1.092591 0.2095666E+00 0.7708227E+00 0.2347594E+01 0.6609909E+01 0.4053284E-01 0.3407649E+00 -0.4888242E+00 -0.1480593E+00
66 -0.817798 3.050524 2.231746 0.6493006E-01 0.2800668E+00 0.2145854E+00 0.2580841E+01 0.3425045E-01 0.7679479E-01 -0.8357288E-01 -0.6778090E-02
68 -1.131388 0.182458 -2.473322 0.3034872E+00 -0.1501514E+01 0.5098436E+01 -0.6290008E+01 0.9136519E-03 0.1432699E+00 -0.6619183E+00 -0.5186483E+00
71 -0.573556 1.475728 -2.754279 0.1481223E+00 0.5799801E+00 0.1167043E+01 0.4926829E+01 0.8102599E-01 0.2157243E+00 -0.2864536E+00 -0.7072927E-01
72 -0.495114 1.680260 1.859518 0.3413355E-01 0.1402472E+00 0.4440311E-01 0.1764770E+01 0.1189791E+00 0.3368720E-01 -0.3231260E-01 0.1374596E-02
75 -0.870268 1.879795 3.120540 0.1312526E+00 0.5219852E+00 0.9182529E+00 0.4475090E+01 0.1279866E-01 0.1843280E+00 -0.2381596E+00 -0.5383167E-01
78 -0.254649 -1.946886 -1.127889 0.3340713E-01 0.1038228E+00 0.4382295E-01 0.2299953E+01 0.2779823E-01 0.2725329E-01 -0.2855087E-01 -0.1297580E-02
81 -0.720091 2.526602 -1.833262 0.1278704E+00 0.5332664E+00 0.9017773E+00 0.4193906E+01 0.3770931E-01 0.1820639E+00 -0.2308113E+00 -0.4874735E-01
82 0.482809 1.594691 -1.711692 0.5958016E-01 0.2366054E+00 0.1488066E+00 0.2647024E+01 0.2790317E-01 0.6553008E-01 -0.7190880E-01 -0.6378726E-02
83 -0.531591 -0.522576 -0.508731 0.1877207E+00 0.4774411E+00 0.1245579E+01 0.8882742E+01 0.4922189E-02 0.2562813E+00 -0.3932023E+00 -0.1369210E+00
84 -1.090314 -0.296795 -1.894099 0.5301173E-01 0.1330538E+00 0.1158635E+00 0.3874411E+01 0.1069854E-01 0.4365503E-01 -0.5404660E-01 -0.1039157E-01
85 -0.504887 0.455847 0.452156 0.1762012E+00 0.4618177E+00 0.1150799E+01 0.8263375E+01 0.5401075E-02 0.2359768E+00 -0.3564992E+00 -0.1205224E+00
87 1.872087 0.648973 -1.676673 0.3950468E-01 0.1543507E+00 0.5464733E-01 0.2045749E+01 0.6475493E-01 0.3888189E-01 -0.3917612E-01 -0.2942222E-03
88 0.207068 -3.117628 3.620574 0.2126760E+00 0.7956204E+00 0.2425926E+01 0.6563034E+01 0.3778499E-02 0.3501735E+00 -0.5014420E+00 -0.1512684E+00
89 1.534998 -2.871106 -0.568204 0.1256120E+00 0.5009288E+00 0.8484259E+00 0.4334002E+01 0.6718313E-01 0.1739476E+00 -0.2226629E+00 -0.4871537E-01
90 -0.473898 -1.908119 2.892533 0.1329142E+00 0.5733949E+00 0.1012764E+01 0.4160174E+01 0.2581136E-01 0.1949584E+00 -0.2465681E+00 -0.5160970E-01
91 0.701911 1.745827 2.998751 0.1550475E+00 0.6492246E+00 0.1388064E+01 0.4749625E+01 0.1685293E-01 0.2366863E+00 -0.3110665E+00 -0.7438017E-01
93 -0.218743 2.854858 -3.277735 0.2423692E+00 0.9117075E+00 0.3226017E+01 0.7121205E+01 0.5126167E-02 0.4224703E+00 -0.6170136E+00 -0.1945434E+00
94 0.693140 2.838053 -2.060995 0.1693503E+00 0.6695702E+00 0.1557462E+01 0.5334907E+01 0.5459020E-01 0.2604323E+00 -0.3534721E+00 -0.9303977E-01
95 0.543055 2.815503 2.009209 0.1133224E+00 0.4796180E+00 0.7161250E+00 0.3812801E+01 0.4076858E-01 0.1561317E+00 -0.1923588E+00 -0.3622717E-01
96 0.089962 3.064978 3.532814 0.2148549E+00 0.7940071E+00 0.2459119E+01 0.6689046E+01 0.3891689E-02 0.3536324E+00 -0.5087631E+00 -0.1551307E+00
97 0.651144 -1.691002 1.939916 0.3714507E-01 0.1573900E+00 0.5651564E-01 0.1810526E+01 0.5091167E-01 0.3810494E-01 -0.3686238E-01 0.1242556E-02
99 0.415229 -0.507735 0.485358 0.1821844E+00 0.4901654E+00 0.1269179E+01 0.8231060E+01 0.5798200E-02 0.2498018E+00 -0.3770622E+00 -0.1272604E+00
100 0.440886 0.427691 -0.466024 0.1712642E+00 0.4427037E+00 0.1071419E+01 0.8221374E+01 0.7418113E-02 0.2254353E+00 -0.3401947E+00 -0.1147594E+00
101 2.904548 -2.054294 0.738130 0.1249646E+00 0.5085631E+00 0.8422074E+00 0.4232334E+01 0.1288089E-01 0.1744442E+00 -0.2217477E+00 -0.4730345E-01
102 2.537160 -1.873438 -0.716731 0.7394009E-01 0.3266091E+00 0.2975433E+00 0.2748221E+01 0.4897026E-01 0.9183459E-01 -0.1020169E+00 -0.1018232E-01
103 0.898699 -3.007826 2.218356 0.1401739E+00 0.5607607E+00 0.1059707E+01 0.4648155E+01 0.3560024E-01 0.2020644E+00 -0.2639386E+00 -0.6187423E-01
104 0.793661 1.727586 -2.999651 0.1130799E+00 0.4267062E+00 0.6225229E+00 0.4270317E+01 0.1177841E-01 0.1470415E+00 -0.1874064E+00 -0.4036493E-01
105 1.656086 1.815463 -0.447184 0.3804975E-01 0.1566695E+00 0.5829093E-01 0.1893281E+01 0.5061527E-01 0.3847072E-01 -0.3777407E-01 0.6966504E-03
107 1.801016 -3.093968 0.887558 0.1224820E+00 0.4839338E+00 0.7939891E+00 0.4301444E+01 0.2051182E-02 0.1673896E+00 -0.2137957E+00 -0.4640611E-01
111 1.682947 2.962281 0.706553 0.1555719E+00 0.6528398E+00 0.1402420E+01 0.4749981E+01 0.1960944E-01 0.2380140E+00 -0.3128181E+00 -0.7480405E-01
112 1.835466 -0.516357 1.718192 0.3172921E-01 0.1298837E+00 0.3707713E-01 0.1687164E+01 0.1099638E+00 0.3077792E-01 -0.2908490E-01 0.1693014E-02
114 2.272926 -0.801894 3.089782 0.9909226E-01 0.4129630E+00 0.5242736E+00 0.3540801E+01 0.3336606E-01 0.1297530E+00 -0.1562652E+00 -0.2651225E-01
115 2.116125 0.825607 -2.965137 0.1640811E+00 0.6344639E+00 0.1430824E+01 0.5341180E+01 0.5548220E-01 0.2469434E+00 -0.3352709E+00 -0.8832743E-01
116 2.028272 0.579503 2.841782 0.1105246E+00 0.4682081E+00 0.6798876E+00 0.3746326E+01 0.5345577E-01 0.1511205E+00 -0.1851890E+00 -0.3406849E-01
117 2.961339 -3.343637 -0.155133 0.2155386E+00 0.8172736E+00 0.2524270E+01 0.6533121E+01 0.3144773E-02 0.3586851E+00 -0.5130517E+00 -0.1543667E+00
118 2.786221 1.990922 0.620730 0.1423941E+00 0.5903492E+00 0.1151510E+01 0.4532359E+01 0.2428728E-01 0.2098780E+00 -0.2721687E+00 -0.6229068E-01
119 3.010381 2.187172 -0.784861 0.6922551E-01 0.2988982E+00 0.2477492E+00 0.2690709E+01 0.3166712E-01 0.8332670E-01 -0.9192886E-01 -0.8602158E-02
120 3.126033 -0.844401 1.859833 0.1290890E+00 0.5160571E+00 0.8923870E+00 0.4402818E+01 0.2717437E-02 0.1806806E+00 -0.2323469E+00 -0.5166630E-01
121 2.777920 -0.457143 -1.910841 0.1866965E+00 0.7619043E+00 0.1960155E+01 0.5515772E+01 0.2984342E-01 0.3020878E+00 -0.4136996E+00 -0.1116117E+00
122 3.554630 0.085673 3.075840 0.2159044E+00 0.7936717E+00 0.2477825E+01 0.6746441E+01 0.1736429E-02 0.3553811E+00 -0.5123442E+00 -0.1569632E+00
123 3.479158 0.148125 -3.120927 0.2379485E+00 0.8743471E+00 0.3043777E+01 0.7201133E+01 0.9484338E-02 0.4080699E+00 -0.5975530E+00 -0.1894831E+00
124 2.973215 0.681962 1.769994 0.1280777E+00 0.5487753E+00 0.9483872E+00 0.4086405E+01 0.1773389E-01 0.1849008E+00 -0.2326078E+00 -0.4770698E-01
125 3.246199 1.082169 -1.944335 0.2057549E+00 0.7613222E+00 0.2268189E+01 0.6490750E+01 0.3715434E-01 0.3327851E+00 -0.4752395E+00 -0.1424545E+00
126 1.813019 3.040562 -0.854647 0.9334579E-01 0.3824582E+00 0.4534105E+00 0.3460884E+01 0.1322400E-01 0.1188948E+00 -0.1421751E+00 -0.2328030E-01
128 0.272459 -2.607888 -1.202214 0.3252582E+00 -0.1635459E+01 0.5805946E+01 -0.6481677E+01 0.1063316E-02 0.1691117E+00 -0.7470880E+00 -0.5779763E+00
129 1.155776 -1.920577 3.319721 0.1692168E+00 0.6519915E+00 0.1552392E+01 0.5471552E+01 0.3392901E-01 0.2573071E+00 -0.3516164E+00 -0.9430927E-01
130 3.016257 3.478158 0.112565 0.2163239E+00 0.8018662E+00 0.2499489E+01 0.6699133E+01 0.1365188E-02 0.3574697E+00 -0.5144729E+00 -0.1570032E+00
131 -2.666082 -1.115282 0.236386 0.3255666E+00 -0.1637242E+01 0.5813375E+01 -0.6484853E+01 0.1645787E-02 0.1695127E+00 -0.7483359E+00 -0.5788232E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.741071 -0.369187 0.495038 0.1105955E-01 0.4109347E-01 0.1475374E-02 0.9205969E+00 -0.1563491E+01 0.8425183E-02 -0.6576999E-02 0.1848184E-02
54 0.494524 -1.727594 -0.382639 0.1076759E-01 0.4005109E-01 0.1417704E-02 0.9033642E+00 -0.1579911E+01 0.8182711E-02 -0.6352650E-02 0.1830061E-02
56 -0.592380 1.539726 -0.590534 0.9978631E-02 0.3905595E-01 0.1231208E-02 0.8160389E+00 -0.1455767E+01 0.7837291E-02 -0.5910594E-02 0.1926697E-02
59 -2.242388 1.010031 1.353033 0.2551479E-01 0.9672503E-01 0.9983602E-02 0.1575412E+01 -0.1929619E+01 0.2247008E-01 -0.2075890E-01 0.1711178E-02
60 -0.665558 -0.608021 1.592242 0.9054075E-02 0.3253442E-01 0.8947806E-03 0.8330612E+00 -0.1515298E+01 0.6551702E-02 -0.4969799E-02 0.1581903E-02
61 -0.016117 2.849752 -0.088980 0.4152004E-02 0.1601235E-01 0.2489376E-03 0.4615879E+00 -0.1776831E+01 0.2976687E-02 -0.1950288E-02 0.1026400E-02
65 -1.012694 2.269237 1.575046 0.1873936E-01 0.6500284E-01 0.4188533E-02 0.1401540E+01 -0.1775375E+01 0.1462981E-01 -0.1300891E-01 0.1620900E-02
67 -0.011390 -0.055157 2.881619 0.3519247E-02 0.1284359E-01 0.1498462E-03 0.4368607E+00 -0.1546210E+01 0.2374384E-02 -0.1537871E-02 0.8365133E-03
69 1.527874 -0.661388 -0.569418 0.9078422E-02 0.3441386E-01 0.1032328E-02 0.7910983E+00 -0.1557019E+01 0.6870007E-02 -0.5136550E-02 0.1733457E-02
70 1.724383 0.537809 0.598451 0.6750525E-02 0.2486166E-01 0.4709705E-03 0.6683116E+00 -0.1396483E+01 0.4835915E-02 -0.3456416E-02 0.1379499E-02
73 -0.960936 1.437629 2.180607 0.2657307E-01 0.9984253E-01 0.1180695E-01 0.1633179E+01 -0.2311373E+01 0.2343462E-01 -0.2190861E-01 0.1526014E-02
74 0.548062 0.560492 1.769484 0.6735806E-02 0.2463234E-01 0.4631281E-03 0.6720838E+00 -0.1398290E+01 0.4795182E-02 -0.3432278E-02 0.1362904E-02
77 1.379357 1.012935 -2.142673 0.2911604E-01 0.1152722E+00 0.1880479E-01 0.1647312E+01 -0.5545050E+01 0.2712409E-01 -0.2543012E-01 0.1693965E-02
80 -0.355815 0.480110 -1.646245 0.1301168E-01 0.5184902E-01 0.2254355E-02 0.9566681E+00 -0.1507901E+01 0.1070827E-01 -0.8454277E-02 0.2253989E-02
86 0.515540 1.756291 0.541061 0.7333339E-02 0.2740356E-01 0.5582533E-03 0.6960531E+00 -0.1372174E+01 0.5362024E-02 -0.3873158E-02 0.1488866E-02
98 1.505677 -1.061286 2.265617 0.1940857E-01 0.6575673E-01 0.5309301E-02 0.1468911E+01 -0.2623649E+01 0.1498407E-01 -0.1352896E-01 0.1455111E-02
106 1.803240 1.857085 1.840210 0.1081571E-01 0.4666303E-01 0.1481032E-02 0.7811450E+00 -0.1275838E+01 0.9295946E-02 -0.6926135E-02 0.2369811E-02
108 1.424443 2.181198 -0.916519 0.2710472E-01 0.1044743E+00 0.1120947E-01 0.1613165E+01 -0.1820557E+01 0.2443464E-01 -0.2275070E-01 0.1683931E-02
109 2.239994 1.532067 -1.006702 0.1988512E-01 0.6941064E-01 0.5219484E-02 0.1448997E+01 -0.1988604E+01 0.1575910E-01 -0.1416554E-01 0.1593561E-02
110 2.838150 -0.036256 -0.029358 0.3456129E-02 0.1335657E-01 0.1494599E-03 0.4076006E+00 -0.1398142E+01 0.2452934E-02 -0.1566726E-02 0.8862080E-03
113 2.160140 -0.939443 1.441424 0.2524469E-01 0.9448849E-01 0.1041438E-01 0.1584349E+01 -0.2251895E+01 0.2198570E-01 -0.2034927E-01 0.1636425E-02
127 1.004536 -2.176196 1.511018 0.2594207E-01 0.9654476E-01 0.1248542E-01 0.1622652E+01 -0.3593567E+01 0.2261824E-01 -0.2110028E-01 0.1517956E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -0.015694 -0.017192 2.575239 0.3460937E-02 0.1292168E-01 0.9576631E-04 0.4222962E+00 -0.5181337E+00 0.2380978E-02 -0.1531538E-02 0.8494407E-03
76 -0.009004 2.475167 -0.032211 0.4014220E-02 0.1582108E-01 0.1389942E-03 0.4416168E+00 -0.3205163E+00 0.2927966E-02 -0.1900662E-02 0.1027305E-02
79 1.119497 1.112565 1.166644 0.4137698E-02 0.1476428E-01 0.8022233E-04 0.4977356E+00 -0.9419940E-01 0.2766910E-02 -0.1842749E-02 0.9241608E-03
92 2.523906 -0.039113 0.015085 0.3391997E-02 0.1328558E-01 0.9715650E-04 0.3971839E+00 -0.5415852E+00 0.2434131E-02 -0.1546867E-02 0.8872643E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 97 1 13 2.480704 2.482552 29
2 90 1 24 1.954304 1.954426 25
3 129 1 33 1.874200 1.874336 25
4 103 1 39 1.946392 1.946734 25
5 88 1 41 1.790080 1.790087 24
6 117 2 5 1.784635 1.784647 24
7 82 3 15 2.305626 2.307141 27
8 71 3 23 1.932582 1.934223 27
9 81 3 25 1.972161 1.972399 25
10 93 3 26 1.739164 1.739184 24
11 104 3 34 2.038310 2.038959 26
12 94 3 40 1.877479 1.878019 26
13 72 4 16 2.524591 2.526420 29
14 96 4 21 1.786728 1.786733 25
15 91 4 22 1.898278 1.898482 26
16 95 4 27 2.021227 2.021397 25
17 75 4 35 1.975251 1.975601 26
18 66 4 38 2.239670 2.240388 27
19 57 5 13 2.377179 2.379240 27
20 102 5 18 2.177776 2.177945 26
21 89 5 28 1.995508 1.996973 27
22 101 5 29 1.992958 1.993325 25
23 107 5 39 2.000473 2.000905 25
24 130 6 8 1.784240 1.784245 25
25 105 6 15 2.479782 2.481601 29
26 118 6 20 1.933750 1.933923 25
27 111 6 27 1.897178 1.897404 27
28 119 6 31 2.215008 2.215843 25
29 126 6 40 2.107975 2.108295 25
30 55 7 9 1.746556 1.746565 23
31 49 7 16 2.438217 2.440234 27
32 50 7 25 1.908899 1.909108 26
33 51 7 32 1.824131 1.824478 24
34 64 7 38 1.794605 1.794755 27
35 45 10 16 2.383027 2.384953 27
36 52 10 17 1.995092 1.996514 25
37 47 10 24 1.970317 1.970443 24
38 46 10 32 2.228370 2.228888 26
39 58 10 35 1.994651 1.995047 25
40 53 10 37 1.784767 1.784780 24
41 112 11 13 2.554676 2.556363 29
42 122 11 19 1.785035 1.785034 22
43 124 11 20 1.970771 1.970976 24
44 116 11 22 2.031040 2.031171 25
45 120 11 29 1.981247 1.981608 24
46 114 11 33 2.079360 2.079889 25
47 87 12 15 2.472520 2.474097 29
48 121 12 18 1.828521 1.828647 22
49 123 12 30 1.746341 1.746349 21
50 125 12 31 1.801406 1.801587 23
51 115 12 34 1.888255 1.888770 27
52 99 13 36 1.706060 1.706095 24
53 83 14 36 1.698181 1.698184 20
54 84 14 42 1.655967 1.660286 24
55 63 14 43 1.852285 1.859867 25
56 78 14 44 1.849033 1.856896 24
57 100 15 36 1.733825 1.733865 23
58 85 16 36 1.721482 1.721558 24
59 131 17 43 0.989904 0.989969 18
60 68 23 42 1.011615 1.011693 20
61 128 28 44 0.990164 0.990225 18

Timing

Factor
Cpu 250484.84
System 887.91
Elapsed 253719.21


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