GENERAL INFO

Title: /AsW As01W09O34-3H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115358
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO34W9
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 0.33
System 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.62
System 0.03
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.02
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -327.2146 eV
Kinetic Energy 361.1405 eV
Coulomb (Steric+OrbInt) Energy -33.8068 eV
XC Energy -355.3371 eV
Solvation -44.5629 eV
Total Bonding Energy -399.7809 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000054783
Orthogonalized Fragments: 0.00042117177065
SCF: 0.00030285089017

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
-17.90044306 0.68738108 -1.08114536 17.94623163

Quadrupole moment

XX YY ZZ XY XZ YZ
67.54938386 18.75444665 -1.99958946 -19.54369323 3.23862185 -48.00569063

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.934063 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.035 40.977 196.580 286.591
Internal Energy (kcal.mol-1): 0.889 0.889 122.384 124.161
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 187.475 193.436
G (kJ.mol-1 // kcal.mol-1) -38408.5 // -9179.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.637281 -3.081413 -1.882315
W -0.470022 3.123789 1.727008
W 2.993437 -0.652284 1.906216
W -0.117116 -0.128069 -3.571671
W 2.485748 2.577526 0.013026
W -0.085968 -0.131289 3.600536
W 0.452369 -3.082805 1.865700
W 3.012698 -0.563563 -1.910020
W -0.470098 3.133657 -1.715101
O -0.096557 0.096754 -5.313852
O 3.898849 3.596767 0.012581
O -0.045243 0.125337 5.337820
O 0.494640 -0.723244 -1.370333
O -1.978254 0.029254 -0.002133
O 0.232241 1.640357 0.005868
O 0.475657 -0.740718 1.374218
O -1.255920 -3.103996 1.329730
O 0.057272 1.707585 -2.919543
O -1.805537 -0.223604 3.233570
O 2.914675 1.311940 -1.351978
O -2.192216 2.267571 -1.578898
O 3.216506 -0.907304 -0.020813
O -2.194983 2.272175 1.573493
O 1.013182 -3.319608 -0.009898
O 0.066239 1.724065 2.918481
O -1.228183 -3.120289 -1.349177
O 2.907585 1.279451 1.291538
O -1.829513 -0.257380 -3.192542
O 2.017674 -0.147712 -3.424095
O -0.872733 4.425042 -2.811180
O 1.392467 3.506017 -1.352639
O 0.187971 -2.084450 3.515127
O 2.464412 -2.413429 -2.087277
O -0.834229 3.998762 -0.002332
O 2.437713 -2.422399 2.067770
O 0.715459 -4.687553 2.521558
O 2.039047 -0.100999 3.401573
O 0.163362 -2.115291 -3.473160
O 1.395043 3.521651 1.343698
O 0.857500 -4.685864 -2.532505
O 4.649467 -0.648440 -2.507840
O -0.875135 4.424599 2.810901
O 4.640896 -0.717453 2.485307
As -0.299750 -0.027083 0.001844
H -2.220944 1.385750 1.101321
H -2.220196 1.381624 -1.106631
H -1.357062 -3.089495 -0.348591

Total CPs

Type CP Number
3,-3 47
3,+1 32
3,-1 68
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.637281 -3.081413 -1.882315 0.4361415E+07
2 -0.470022 3.123789 1.727008 0.4361414E+07
3 2.993437 -0.652284 1.906216 0.4361415E+07
4 -0.117116 -0.128069 -3.571671 0.4361414E+07
5 2.485748 2.577526 0.013026 0.4361415E+07
6 -0.085968 -0.131289 3.600536 0.4361414E+07
7 0.452369 -3.082805 1.865700 0.4361415E+07
8 3.012698 -0.563563 -1.910020 0.4361415E+07
9 -0.470098 3.133657 -1.715101 0.4361415E+07
10 -0.096557 0.096754 -5.313852 0.3192398E+03
11 3.898849 3.596767 0.012581 0.3192951E+03
12 -0.045243 0.125337 5.337820 0.3192387E+03
13 0.494640 -0.723244 -1.370333 0.3190300E+03
14 -1.978254 0.029254 -0.002133 0.3192481E+03
15 0.232241 1.640357 0.005868 0.3189697E+03
16 0.475657 -0.740718 1.374218 0.3190330E+03
17 -1.255920 -3.103996 1.329730 0.3191823E+03
18 0.057272 1.707585 -2.919543 0.3188255E+03
19 -1.805537 -0.223604 3.233570 0.3192782E+03
20 2.914675 1.311940 -1.351978 0.3188626E+03
21 -2.192216 2.267571 -1.578898 0.3187225E+03
22 3.216506 -0.907304 -0.020813 0.3188592E+03
23 -2.194983 2.272175 1.573493 0.3187242E+03
24 1.013182 -3.319608 -0.009898 0.3188517E+03
25 0.066239 1.724065 2.918481 0.3188341E+03
26 -1.228183 -3.120289 -1.349177 0.3187223E+03
27 2.907585 1.279451 1.291538 0.3188978E+03
28 -1.829513 -0.257380 -3.192542 0.3192870E+03
29 2.017674 -0.147712 -3.424095 0.3190081E+03
30 -0.872733 4.425042 -2.811180 0.3193016E+03
31 1.392467 3.506017 -1.352639 0.3189463E+03
32 0.187971 -2.084450 3.515127 0.3189001E+03
33 2.464412 -2.413429 -2.087277 0.3189292E+03
34 -0.834229 3.998762 -0.002332 0.3189446E+03
35 2.437713 -2.422399 2.067770 0.3189789E+03
36 0.715459 -4.687553 2.521558 0.3192487E+03
37 2.039047 -0.100999 3.401573 0.3189966E+03
38 0.163362 -2.115291 -3.473160 0.3189324E+03
39 1.395043 3.521651 1.343698 0.3189408E+03
40 0.857500 -4.685864 -2.532505 0.3192799E+03
41 4.649467 -0.648440 -2.507840 0.3192794E+03
42 -0.875135 4.424599 2.810901 0.3193025E+03
43 4.640896 -0.717453 2.485307 0.3192648E+03
44 -0.299750 -0.027083 0.001844 0.4276100E+05
45 -2.220944 1.385750 1.101321 0.4313777E+00
46 -2.220196 1.381624 -1.106631 0.4317856E+00
47 -1.357062 -3.089495 -0.348591 0.4306702E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.833159 2.461477 -0.001781 0.6925621E-02 0.2971180E-01 0.7723266E-03 0.5836002E+00 -0.1523861E+01 0.5674459E-02 -0.3920968E-02 0.1753491E-02
54 -1.397401 -0.088868 -1.624481 0.6423018E-02 0.2351770E-01 0.6148798E-03 0.6503046E+00 -0.2363458E+01 0.4556853E-02 -0.3234281E-02 0.1322572E-02
56 -1.438177 -0.064624 1.640876 0.6067774E-02 0.2216052E-01 0.5640111E-03 0.6276954E+00 -0.2715816E+01 0.4273005E-02 -0.3005881E-02 0.1267124E-02
57 0.063538 0.900423 1.547550 0.8947798E-02 0.3498627E-01 0.9508363E-03 0.7595840E+00 -0.1414132E+01 0.6938338E-02 -0.5130107E-02 0.1808231E-02
59 -1.520988 1.131218 -2.457182 0.7629897E-02 0.3408767E-01 0.9976312E-03 0.5977878E+00 -0.1527792E+01 0.6530327E-02 -0.4538738E-02 0.1991589E-02
60 -1.165176 1.425204 -0.695152 0.1192307E-01 0.4756593E-01 0.1902700E-02 0.9014957E+00 -0.1511466E+01 0.9714342E-02 -0.7537202E-02 0.2177141E-02
61 -1.168638 1.423217 0.695164 0.1197894E-01 0.4784261E-01 0.1927670E-02 0.9032940E+00 -0.1513342E+01 0.9774433E-02 -0.7588213E-02 0.2186220E-02
63 -1.515352 1.150343 2.473503 0.7509765E-02 0.3368282E-01 0.9698649E-03 0.5891809E+00 -0.1521639E+01 0.6440690E-02 -0.4460674E-02 0.1980015E-02
65 1.400655 0.650476 0.879371 0.6571349E-02 0.2558903E-01 0.4879501E-03 0.6208454E+00 -0.1373979E+01 0.4926790E-02 -0.3456322E-02 0.1470468E-02
66 -0.318687 2.783025 0.011676 0.2869076E-01 0.1126661E+00 0.1810856E-01 0.1644586E+01 -0.5398230E+01 0.2649807E-01 -0.2482960E-01 0.1668466E-02
68 0.061290 0.916747 -1.531713 0.9077086E-02 0.3545861E-01 0.9711324E-03 0.7676011E+00 -0.1407685E+01 0.7043854E-02 -0.5223056E-02 0.1820798E-02
72 1.466981 -1.520228 1.700318 0.2334594E-01 0.9050194E-01 0.1166284E-01 0.1452026E+01 -0.5981034E+01 0.2055912E-01 -0.1849276E-01 0.2066364E-02
78 1.421129 -1.460066 -2.836288 0.1212468E-01 0.5663828E-01 0.1901266E-02 0.7785505E+00 -0.1157773E+01 0.1127704E-01 -0.8394504E-02 0.2882533E-02
79 0.539228 -1.754094 -0.004729 0.7985420E-02 0.3184191E-01 0.7521925E-03 0.6904152E+00 -0.1368354E+01 0.6222991E-02 -0.4485504E-02 0.1737487E-02
80 1.307130 -0.436577 -2.315777 0.2487390E-01 0.9918072E-01 0.1455788E-01 0.1472626E+01 -0.1260652E+02 0.2261579E-01 -0.2043640E-01 0.2179388E-02
82 1.422865 -1.456446 2.838966 0.1194569E-01 0.5514063E-01 0.1816953E-02 0.7801183E+00 -0.1161976E+01 0.1098245E-01 -0.8179737E-02 0.2802710E-02
83 -0.434280 -3.157422 0.021867 0.1501755E-01 0.7070488E-01 0.3900171E-02 0.8909004E+00 -0.1422028E+01 0.1440877E-01 -0.1114132E-01 0.3267448E-02
85 1.262538 -0.426889 2.342789 0.2435463E-01 0.9674117E-01 0.1371627E-01 0.1457598E+01 -0.9736471E+01 0.2199894E-01 -0.1981258E-01 0.2186357E-02
86 0.305234 -1.386584 -2.406442 0.2916429E-01 0.1205898E+00 0.2151085E-01 0.1579023E+01 -0.1036502E+02 0.2803221E-01 -0.2591698E-01 0.2115229E-02
87 0.295935 -1.396299 2.415802 0.2933467E-01 0.1203947E+00 0.2141035E-01 0.1597010E+01 -0.1009386E+02 0.2807711E-01 -0.2605553E-01 0.2021578E-02
89 1.488945 1.295274 -2.198353 0.5216670E-02 0.2132275E-01 0.5190463E-03 0.5070984E+00 -0.2849018E+01 0.4004323E-02 -0.2677957E-02 0.1326365E-02
91 1.408125 0.689287 -0.886038 0.6509215E-02 0.2525142E-01 0.4666804E-03 0.6192627E+00 -0.1356548E+01 0.4860124E-02 -0.3407391E-02 0.1452733E-02
92 1.488307 1.325411 2.154915 0.5042127E-02 0.2048706E-01 0.4827965E-03 0.4986814E+00 -0.2969303E+01 0.3840198E-02 -0.2558631E-02 0.1281567E-02
94 2.074915 -2.079708 0.152485 0.5398660E-02 0.2214855E-01 0.5880760E-03 0.5169054E+00 -0.3914398E+01 0.4168455E-02 -0.2799772E-02 0.1368683E-02
96 2.977576 0.561505 -0.033057 0.1279688E-01 0.6405433E-01 0.2761059E-02 0.7531907E+00 -0.1267852E+01 0.1268594E-01 -0.9358288E-02 0.3327647E-02
103 1.584669 -1.384005 -1.707663 0.2278409E-01 0.8520668E-01 0.9499566E-02 0.1480899E+01 -0.3272893E+01 0.1945872E-01 -0.1761577E-01 0.1842952E-02
109 0.947071 2.511500 -0.580595 0.2758079E-01 0.1081205E+00 0.1613674E-01 0.1604660E+01 -0.4173529E+01 0.2524911E-01 -0.2346809E-01 0.1781013E-02
111 -1.845620 0.360465 1.715583 0.5864844E-02 0.2159530E-01 0.4778843E-03 0.6086226E+00 -0.1939717E+01 0.4146857E-02 -0.2894890E-02 0.1251967E-02
112 -1.866495 0.375741 -1.709281 0.6184191E-02 0.2297883E-01 0.5333096E-03 0.6248226E+00 -0.1881550E+01 0.4428043E-02 -0.3111377E-02 0.1316665E-02
116 0.933589 2.518720 0.594885 0.2765855E-01 0.1086961E+00 0.1645206E-01 0.1603669E+01 -0.4457296E+01 0.2537904E-01 -0.2358406E-01 0.1794985E-02
120 1.566769 -0.678782 0.011985 0.6809035E-02 0.2649323E-01 0.5341486E-03 0.6362400E+00 -0.1394602E+01 0.5117873E-02 -0.3612440E-02 0.1505433E-02
150 0.615791 3.414183 -0.000348 0.1275054E-01 0.6070891E-01 0.2013761E-02 0.7899054E+00 -0.1085158E+01 0.1211625E-01 -0.9055267E-02 0.3060980E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -1.372363 2.648691 1.626356 0.1493057E+00 0.5743723E+00 0.1174311E+01 0.5041353E+01 0.9642214E-01 0.2163793E+00 -0.2891655E+00 -0.7278620E-01
50 -1.370492 2.650281 -1.623944 0.1483170E+00 0.5719517E+00 0.1158818E+01 0.5006935E+01 0.9545236E-01 0.2146471E+00 -0.2863064E+00 -0.7165922E-01
51 1.003446 -0.140951 -3.475810 0.8767927E-01 0.3545902E+00 0.3731693E+00 0.3362905E+01 0.4470886E-02 0.1087839E+00 -0.1289203E+00 -0.2013637E-01
52 -0.105265 -0.007652 -4.512442 0.2316857E+00 0.8613886E+00 0.2912666E+01 0.6991645E+01 0.1903054E-01 0.3945032E+00 -0.5736593E+00 -0.1791561E+00
53 -1.040419 -0.199787 -3.364202 0.2302466E+00 0.8934203E+00 0.2967957E+01 0.6671334E+01 0.1775282E-01 0.3972494E+00 -0.5711438E+00 -0.1738944E+00
58 -1.013128 -0.182069 3.399292 0.2291226E+00 0.8871631E+00 0.2930147E+01 0.6663813E+01 0.1702626E-01 0.3941892E+00 -0.5665877E+00 -0.1723984E+00
64 -1.955315 0.953810 -2.327486 0.8557473E-02 0.3400857E-01 0.1981039E-02 0.7254387E+00 0.2793826E+00 0.6696058E-02 -0.4889975E-02 0.1806084E-02
67 -1.948702 0.976911 2.351843 0.8418110E-02 0.3336344E-01 0.1918969E-02 0.7195042E+00 0.2470493E+00 0.6560787E-02 -0.4780715E-02 0.1780073E-02
69 -0.043520 0.772481 0.004086 0.1655081E+00 0.4152239E+00 0.9665239E+00 0.8279988E+01 0.6569103E-02 0.2124560E+00 -0.3211061E+00 -0.1086501E+00
70 -0.007442 0.846085 3.226756 0.1254660E+00 0.5184880E+00 0.8545178E+00 0.4179115E+01 0.5954282E-02 0.1766989E+00 -0.2237758E+00 -0.4707688E-01
71 0.181809 -0.416886 -2.421318 0.5155116E-01 0.2013397E+00 0.1064072E+00 0.2443888E+01 0.1254440E-01 0.5405876E-01 -0.5778260E-01 -0.3723843E-02
73 -0.198208 2.363377 -2.344723 0.1402151E+00 0.5837721E+00 0.1086356E+01 0.4467124E+01 0.1010103E-01 0.2059529E+00 -0.2659629E+00 -0.6000992E-01
74 -0.687548 3.831787 -2.306662 0.2410841E+00 0.8953348E+00 0.3165867E+01 0.7187458E+01 0.4681552E-02 0.4173550E+00 -0.6108763E+00 -0.1935213E+00
75 -0.123248 2.340485 -0.836102 0.4935332E-01 0.1928509E+00 0.9407326E-01 0.2372750E+01 0.1204136E-01 0.5120794E-01 -0.5420316E-01 -0.2995219E-02
76 -0.123143 2.335892 0.847281 0.5009035E-01 0.1956035E+00 0.9750099E-01 0.2397876E+01 0.1237512E-01 0.5214361E-01 -0.5538636E-01 -0.3242743E-02
77 -0.193224 2.365898 2.351275 0.1493032E+00 0.6237416E+00 0.1248410E+01 0.4642197E+01 0.1359882E-01 0.2246041E+00 -0.2932727E+00 -0.6866867E-01
84 0.549701 -1.866144 -1.595901 0.4477354E-01 0.1762379E+00 0.7582375E-01 0.2207410E+01 0.2874924E-01 0.4558254E-01 -0.4710560E-01 -0.1523060E-02
93 2.938369 0.363852 1.570494 0.1116563E+00 0.4678492E+00 0.6705366E+00 0.3813404E+01 0.1795533E-01 0.1523123E+00 -0.1876623E+00 -0.3534999E-01
95 2.951181 0.426989 -1.600252 0.1331899E+00 0.5561087E+00 0.9836832E+00 0.4304331E+01 0.1348473E-01 0.1924213E+00 -0.2458154E+00 -0.5339412E-01
97 3.897589 -0.609724 -2.233813 0.2394763E+00 0.8598194E+00 0.3043147E+01 0.7401339E+01 0.8347584E-02 0.4084622E+00 -0.6019695E+00 -0.1935073E+00
98 3.883833 -0.687861 2.219862 0.2376425E+00 0.8547555E+00 0.2997193E+01 0.7350408E+01 0.4263998E-02 0.4042426E+00 -0.5947964E+00 -0.1905538E+00
101 0.756221 -3.948236 -2.234102 0.2389275E+00 0.8756037E+00 0.3074676E+01 0.7240176E+01 0.2518587E-02 0.4100808E+00 -0.6012607E+00 -0.1911799E+00
102 0.594425 -3.949178 2.220459 0.2337042E+00 0.8641289E+00 0.2953349E+01 0.7070968E+01 0.1266919E-01 0.3986143E+00 -0.5811964E+00 -0.1825821E+00
104 1.600996 -2.708964 -1.984099 0.1372521E+00 0.5548001E+00 0.1009776E+01 0.4536022E+01 0.3476001E-01 0.1973244E+00 -0.2559488E+00 -0.5862440E-01
105 1.492176 -2.717675 1.965276 0.9594163E-01 0.3853398E+00 0.4529098E+00 0.3595680E+01 0.2940916E-03 0.1219549E+00 -0.1475749E+00 -0.2561997E-01
107 1.329750 2.070892 0.008593 0.4248950E-01 0.1653356E+00 0.6602683E-01 0.2156334E+01 0.1684949E-01 0.4241089E-01 -0.4348787E-01 -0.1076982E-02
108 3.249098 3.129080 0.012855 0.2406823E+00 0.8789646E+00 0.3117821E+01 0.7300994E+01 0.2489710E-02 0.4138822E+00 -0.6080233E+00 -0.1941411E+00
110 -1.721511 -0.026663 -1.627018 0.6569858E-02 0.2409014E-01 0.8718204E-03 0.6592252E+00 0.6521655E+00 0.4676725E-02 -0.3330914E-02 0.1345811E-02
113 -1.692761 -0.006076 1.645318 0.6135188E-02 0.2232251E-01 0.7221308E-03 0.6347217E+00 0.9947831E+00 0.4310776E-02 -0.3040924E-02 0.1269851E-02
114 -1.114411 -0.000130 -0.000250 0.1947271E+00 0.5144739E+00 0.1392693E+01 0.8762483E+01 0.8077338E-02 0.2735819E+00 -0.4185452E+00 -0.1449634E+00
115 -0.657376 3.575718 -0.796834 0.1401318E+00 0.5430842E+00 0.1016845E+01 0.4797045E+01 0.4055190E-01 0.1990640E+00 -0.2623570E+00 -0.6329296E-01
117 0.744422 -3.195627 0.868766 0.1296916E+00 0.5325048E+00 0.9131889E+00 0.4300073E+01 0.1543510E-01 0.1841595E+00 -0.2351929E+00 -0.5103333E-01
118 0.822572 -3.195733 -0.880925 0.1459101E+00 0.6082979E+00 0.1188409E+01 0.4581128E+01 0.1452424E-01 0.2174951E+00 -0.2829157E+00 -0.6542061E-01
121 -1.304110 -3.094455 0.205009 0.4742712E-01 0.1260977E+00 0.9282190E-01 0.3395865E+01 0.7160949E-02 0.3885841E-01 -0.4619238E-01 -0.7333974E-02
122 -0.344931 -3.095356 -1.576287 0.1467705E+00 0.5513007E+00 0.1107921E+01 0.5104533E+01 0.1093914E+00 0.2091390E+00 -0.2804528E+00 -0.7131380E-01
123 -0.656442 3.570212 0.801027 0.1336103E+00 0.5190984E+00 0.9166944E+00 0.4635502E+01 0.3746748E-01 0.1867781E+00 -0.2437817E+00 -0.5700354E-01
124 -0.688817 3.827064 2.311910 0.2410963E+00 0.8964980E+00 0.3169457E+01 0.7178737E+01 0.6012071E-02 0.4175715E+00 -0.6110185E+00 -0.1934470E+00
125 0.452321 -1.874635 1.588190 0.4736025E-01 0.1869769E+00 0.8767387E-01 0.2284801E+01 0.1332733E-01 0.4896304E-01 -0.5118184E-01 -0.2218801E-02
126 0.038352 -1.174612 -3.500864 0.1214860E+00 0.4644079E+00 0.7399654E+00 0.4421715E+01 0.2447251E-01 0.1629629E+00 -0.2098239E+00 -0.4686097E-01
127 0.064779 -1.163326 3.535611 0.1325026E+00 0.5079556E+00 0.8971368E+00 0.4671914E+01 0.3430200E-01 0.1835395E+00 -0.2400900E+00 -0.5655057E-01
128 1.029804 -0.118596 3.476965 0.8872387E-01 0.3587046E+00 0.3825038E+00 0.3390603E+01 0.5078343E-02 0.1104601E+00 -0.1312441E+00 -0.2078399E-01
129 1.891694 3.066111 0.713137 0.1360318E+00 0.5392913E+00 0.9743314E+00 0.4597521E+01 0.3927878E-01 0.1931903E+00 -0.2515579E+00 -0.5836753E-01
130 1.696232 -0.688096 1.621589 0.3130463E-01 0.1182482E+00 0.2977592E-01 0.1812033E+01 0.6799381E-01 0.2863594E-01 -0.2770983E-01 0.9261162E-03
131 -2.211702 1.579246 -1.211451 0.3099654E+00 -0.1563420E+01 0.5350671E+01 -0.6257385E+01 0.8189221E-03 0.1470517E+00 -0.6849584E+00 -0.5379067E+00
132 -2.212828 1.583500 1.206134 0.3096051E+00 -0.1560496E+01 0.5334546E+01 -0.6256968E+01 0.9114885E-03 0.1467496E+00 -0.6836231E+00 -0.5368735E+00
133 -2.100773 0.946233 -0.733757 0.4140595E-01 0.1135108E+00 0.6629499E-01 0.3008482E+01 0.4446628E-02 0.3314742E-01 -0.3791715E-01 -0.4769731E-02
134 -0.464985 -3.090516 1.571070 0.2127218E+00 0.8157923E+00 0.2483721E+01 0.6403050E+01 0.1928572E-01 0.3536137E+00 -0.5032793E+00 -0.1496656E+00
135 -0.027971 0.841072 -3.212723 0.1343764E+00 0.5541908E+00 0.9892639E+00 0.4383548E+01 0.2700506E-02 0.1935869E+00 -0.2486261E+00 -0.5503918E-01
136 0.187056 -0.426622 2.437856 0.4963230E-01 0.1945569E+00 0.9754793E-01 0.2374145E+01 0.1112855E-01 0.5167225E-01 -0.5470527E-01 -0.3033019E-02
137 0.079341 -0.364465 -0.659165 0.1727027E+00 0.4342521E+00 0.1064328E+01 0.8499042E+01 0.1165390E-01 0.2261556E+00 -0.3437483E+00 -0.1175926E+00
138 1.714848 -0.634558 -1.623854 0.3105167E-01 0.1162843E+00 0.2885976E-01 0.1817887E+01 0.1073335E+00 0.2818871E-01 -0.2730634E-01 0.8823705E-03
139 2.702457 1.871699 0.687211 0.1674983E+00 0.7033036E+00 0.1614056E+01 0.4986788E+01 0.2665095E-01 0.2633517E+00 -0.3508774E+00 -0.8752577E-01
140 2.705437 1.891775 -0.705990 0.1511831E+00 0.6332028E+00 0.1295525E+01 0.4669197E+01 0.1441131E-01 0.2287233E+00 -0.2991460E+00 -0.7042263E-01
141 -2.101071 0.948628 0.728872 0.4116409E-01 0.1127280E+00 0.6528720E-01 0.2999938E+01 0.4576845E-02 0.3287870E-01 -0.3757541E-01 -0.4696709E-02
142 1.891295 3.056193 -0.705798 0.1302155E+00 0.5164175E+00 0.8845489E+00 0.4463925E+01 0.3134508E-01 0.1821216E+00 -0.2351389E+00 -0.5301726E-01
143 3.099452 -0.777594 0.879837 0.1340738E+00 0.5656925E+00 0.1004651E+01 0.4278312E+01 0.1464337E-01 0.1951241E+00 -0.2488251E+00 -0.5370100E-01
144 2.681322 -1.594317 1.985616 0.1754157E+00 0.6842235E+00 0.1672880E+01 0.5535999E+01 0.4607842E-01 0.2718648E+00 -0.3726737E+00 -0.1008089E+00
145 2.464907 -0.341172 -2.709790 0.1776356E+00 0.6953631E+00 0.1718633E+01 0.5562688E+01 0.4506757E-01 0.2770642E+00 -0.3802876E+00 -0.1032234E+00
146 3.108199 -0.737168 -0.901342 0.1430654E+00 0.6081865E+00 0.1161227E+01 0.4434052E+01 0.7533461E-02 0.2137282E+00 -0.2754097E+00 -0.6168156E-01
147 2.468353 -0.355412 2.696329 0.1781418E+00 0.6913666E+00 0.1719698E+01 0.5621441E+01 0.4027666E-01 0.2771643E+00 -0.3814869E+00 -0.1043226E+00
148 0.070130 -0.372622 0.663047 0.1732544E+00 0.4367999E+00 0.1075520E+01 0.8494501E+01 0.8764700E-02 0.2273999E+00 -0.3455998E+00 -0.1181999E+00
151 0.520031 3.315757 -1.510354 0.1462719E+00 0.5785562E+00 0.1138865E+01 0.4836551E+01 0.3755355E-01 0.2130184E+00 -0.2813977E+00 -0.6837934E-01
152 0.520388 3.319483 1.511085 0.1420293E+00 0.5618163E+00 0.1068421E+01 0.4742222E+01 0.3479636E-01 0.2046468E+00 -0.2688395E+00 -0.6419270E-01
153 2.704558 -1.541513 -1.995846 0.1443107E+00 0.5707621E+00 0.1110511E+01 0.4793535E+01 0.2692615E-01 0.2091257E+00 -0.2755608E+00 -0.6643515E-01
154 0.313453 -2.535126 2.730277 0.1417040E+00 0.5529513E+00 0.1051816E+01 0.4799876E+01 0.4989839E-01 0.2027459E+00 -0.2672541E+00 -0.6450812E-01
155 0.382886 -2.549367 -2.716861 0.1509047E+00 0.6016103E+00 0.1226629E+01 0.4899320E+01 0.6215162E-01 0.2230801E+00 -0.2957576E+00 -0.7267753E-01
156 -0.063463 0.006550 4.538622 0.2317542E+00 0.8600245E+00 0.2910160E+01 0.7006188E+01 0.1879861E-01 0.3943996E+00 -0.5737932E+00 -0.1793935E+00
157 -1.326118 -3.096277 -0.573466 0.3061066E+00 -0.1502155E+01 0.5108442E+01 -0.6378026E+01 0.5531356E-02 0.1488401E+00 -0.6732189E+00 -0.5243788E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.108308 0.698299 -1.729845 0.4723486E-02 0.1823898E-01 0.1305298E-03 0.5024008E+00 -0.4423110E+00 0.3421634E-02 -0.2283522E-02 0.1138112E-02
62 -1.111242 0.693210 1.742433 0.4574254E-02 0.1769776E-01 0.1227569E-03 0.4907896E+00 -0.4330389E+00 0.3311538E-02 -0.2198636E-02 0.1112902E-02
81 1.315084 -1.367651 2.654900 0.1179832E-01 0.5367082E-01 0.1228703E-02 0.7850699E+00 -0.7244394E+00 0.1070078E-01 -0.7983846E-02 0.2716929E-02
88 1.152977 1.045468 1.639221 0.4160718E-02 0.1702070E-01 0.1271228E-03 0.4357622E+00 -0.2876999E+00 0.3145823E-02 -0.2036473E-02 0.1109351E-02
90 1.146099 1.076818 -1.619221 0.4229859E-02 0.1725619E-01 0.1286221E-03 0.4417853E+00 -0.2493757E+00 0.3193680E-02 -0.2073311E-02 0.1120369E-02
99 -1.547522 2.046184 -0.001301 0.6437332E-02 0.2749439E-01 0.3725216E-03 0.5583145E+00 -0.6425512E+00 0.5222003E-02 -0.3570409E-02 0.1651594E-02
100 1.538680 -1.581595 0.010991 0.4211205E-02 0.1714668E-01 0.1215855E-03 0.4413439E+00 -0.2481825E+00 0.3173096E-02 -0.2059522E-02 0.1113574E-02
106 1.733650 0.311319 -0.011047 0.4000933E-02 0.1564157E-01 0.9532760E-04 0.4442237E+00 -0.3809261E+00 0.2896443E-02 -0.1882493E-02 0.1013949E-02
119 1.317416 -1.363077 -2.648776 0.1196566E-01 0.5480763E-01 0.1268095E-02 0.7870456E+00 -0.7253806E+00 0.1093194E-01 -0.8161977E-02 0.2769965E-02
149 0.589583 3.286582 0.000556 0.1272134E-01 0.5982449E-01 0.1615992E-02 0.7985254E+00 -0.8839632E+00 0.1196122E-01 -0.8966322E-02 0.2994900E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 84 1 13 2.417319 2.418853 27
2 118 1 24 1.924574 1.925159 25
3 122 1 26 1.940542 1.941446 23
4 104 1 33 1.956176 1.956715 23
5 155 1 39 1.920618 1.921239 23
6 101 1 41 1.745138 1.745145 21
7 52 2 5 1.756748 1.756769 22
8 76 3 15 2.378249 2.379776 27
9 49 3 23 1.929846 1.931267 23
10 77 3 25 1.914788 1.915300 25
11 123 3 34 1.972014 1.972580 23
12 152 3 40 1.945170 1.945695 23
13 124 3 43 1.740990 1.740998 23
14 130 4 16 2.574889 2.576493 29
15 143 4 22 1.956588 1.956979 23
16 93 4 27 2.028990 2.029335 25
17 144 4 35 1.862320 1.862700 22
18 147 4 38 1.857652 1.858068 22
19 98 4 44 1.747489 1.747496 20
20 71 5 13 2.361010 2.362559 27
21 135 5 18 1.955839 1.956136 23
22 53 5 28 1.758625 1.758674 24
23 51 5 29 2.139975 2.140475 25
24 126 5 39 2.009334 2.009934 24
25 108 6 8 1.742328 1.742336 24
26 107 6 15 2.440620 2.442162 27
27 140 6 20 1.910215 1.910603 23
28 139 6 27 1.870171 1.870596 23
29 142 6 31 1.980505 1.981082 25
30 129 6 40 1.962574 1.963150 25
31 156 7 9 1.756608 1.756632 23
32 136 7 16 2.375567 2.377277 29
33 58 7 19 1.760711 1.760758 24
34 70 7 25 1.982600 1.982892 26
35 127 7 32 1.974127 1.974710 24
36 128 7 38 2.134524 2.135058 25
37 125 10 16 2.393212 2.394839 27
38 134 10 17 1.790521 1.790624 22
39 117 10 24 1.971916 1.972232 24
40 154 10 32 1.946080 1.946661 23
41 105 10 35 2.102037 2.102579 27
42 102 10 37 1.753449 1.753469 22
43 138 11 13 2.580189 2.581830 29
44 95 11 20 1.959217 1.959648 25
45 146 11 22 1.931010 1.931399 23
46 145 11 29 1.858878 1.859322 22
47 153 11 33 1.937534 1.938017 23
48 97 11 42 1.744593 1.744597 20
49 75 12 15 2.384315 2.385898 27
50 73 12 18 1.939711 1.940209 25
51 50 12 21 1.932446 1.933902 23
52 74 12 30 1.741028 1.741034 22
53 151 12 31 1.933696 1.934219 23
54 115 12 34 1.953094 1.953629 23
55 137 13 36 1.731636 1.731705 24
56 113 14 19 3.250161 3.288992 35
57 110 14 28 3.206710 3.240343 35
58 114 14 36 1.679454 1.679561 21
59 141 14 45 1.765387 1.772407 24
60 133 14 46 1.762769 1.769794 24
61 69 15 36 1.750254 1.750263 24
62 148 16 36 1.730302 1.730360 21
63 121 17 47 1.681429 1.684007 21
64 67 19 23 3.022654 3.032809 33
65 64 21 28 3.018407 3.031073 33
66 131 21 46 1.004352 1.004444 20
67 132 23 45 1.004674 1.004768 19
68 157 26 47 1.009322 1.009399 17

Timing

Factor
Cpu 26055.46
System 1238.11
Elapsed 27935.00


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