GENERAL INFO

Title: /PMoW P01Mo02W09O39-3H-iso-32659218
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115184
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo2O39PW9
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: -4
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 0.34
System 0.02
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.03
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.80

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 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -389.6693 eV
Kinetic Energy 402.9374 eV
Coulomb (Steric+OrbInt) Energy -64.2955 eV
XC Energy -386.5172 eV
Solvation -18.7074 eV
Total Bonding Energy -456.2520 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000068103
Orthogonalized Fragments: 0.00045353458899
SCF: 0.00031965132964

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
-1.25568907 -1.84617643 -2.33315729 3.22935681

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.70693321 2.59269244 2.80872583 7.76944037 7.94964246 6.93749284

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.550823 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.324 41.509 220.744 311.577
Internal Energy (kcal.mol-1): 0.889 0.889 140.975 142.752
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 215.559 221.521
G (kJ.mol-1 // kcal.mol-1) -43810.5 // -10471

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.080803 -2.584841 2.533985
Mo -2.564987 -0.094309 -2.592615
P -0.059745 -0.025887 -0.008660
W 0.115199 2.498629 -2.513799
W -0.088287 2.544415 2.537598
W 2.470790 -2.588261 0.002326
W 2.554652 2.529325 -0.069775
W -2.569709 2.493763 0.125513
W -2.612018 -2.468291 -0.099827
W -2.524827 0.097512 2.618724
W 2.535986 -0.155625 2.547546
W 2.609049 0.073222 -2.560845
O 0.872069 -0.916916 0.874218
O -1.019567 -0.873526 -0.857842
O 0.856236 0.871546 -0.910194
O -0.895280 0.909615 0.943631
O -3.045052 -1.149602 1.237145
O 3.086700 -1.148547 -1.152321
O -3.042043 1.136451 -1.143819
O 3.008578 1.189613 1.196549
O 1.347961 -1.246739 -3.106097
O 1.149015 1.184638 3.004970
O -1.165312 1.098606 -3.044897
O -1.182948 -1.152887 3.076944
O -1.184540 2.948442 -1.184375
O -1.201625 -2.990496 1.193709
O 1.147559 3.047903 1.144746
O 1.186814 -3.050796 -1.175081
O 3.349846 -1.482808 1.515376
O -3.481100 -1.493744 -1.457262
O 3.384359 1.506924 -1.466662
O -3.400818 1.489175 1.534287
O 1.448794 -1.474791 3.416311
O 1.506189 1.442106 -3.380580
O -1.511591 1.540840 3.414328
O -1.822074 -1.628263 -3.472662
O -1.526257 -3.442683 -1.419462
O -1.503234 3.383313 1.475294
O 1.502308 -3.386464 1.528874
O 1.493541 3.362637 -1.503226
O -0.216963 -3.775748 3.737807
O 3.865186 -0.115646 -3.735154
O -0.186437 3.685125 -3.734586
O 0.206552 3.766536 3.726255
O 3.715349 -3.779309 -0.219669
O 3.744944 3.749096 0.216092
O -3.764730 3.705647 -0.182758
O -3.820451 -3.666259 0.220529
O -3.784360 0.322778 -3.730981
O -3.728702 -0.174611 3.829801
O 3.723195 0.154782 3.767569
H -1.576112 -2.367694 -2.838125
H -0.539395 -3.323991 -1.277201
H 1.132689 -1.964904 -2.429351

Total CPs

Type CP Number
3,-3 54
3,+1 39
3,-1 79
3,+3 14

CP type: (3,-3) Atom

CP # x y z rho
1 0.080803 -2.584841 2.533985 0.1240649E+06
2 -2.564987 -0.094309 -2.592615 0.1240648E+06
3 -0.059745 -0.025887 -0.008660 0.2439523E+04
4 0.115199 2.498629 -2.513799 0.4361414E+07
5 -0.088287 2.544415 2.537598 0.4361414E+07
6 2.470790 -2.588261 0.002326 0.4361415E+07
7 2.554652 2.529325 -0.069775 0.4361414E+07
8 -2.569709 2.493763 0.125513 0.4361414E+07
9 -2.612018 -2.468291 -0.099827 0.4361414E+07
10 -2.524827 0.097512 2.618724 0.4361414E+07
11 2.535986 -0.155625 2.547546 0.4361414E+07
12 2.609049 0.073222 -2.560845 0.4361415E+07
13 0.872069 -0.916916 0.874218 0.3187834E+03
14 -1.019567 -0.873526 -0.857842 0.3187897E+03
15 0.856236 0.871546 -0.910194 0.3187738E+03
16 -0.895280 0.909615 0.943631 0.3187661E+03
17 -3.045052 -1.149602 1.237145 0.3188766E+03
18 3.086700 -1.148547 -1.152321 0.3188560E+03
19 -3.042043 1.136451 -1.143819 0.3189465E+03
20 3.008578 1.189613 1.196549 0.3188697E+03
21 1.347961 -1.246739 -3.106097 0.3187478E+03
22 1.149015 1.184638 3.004970 0.3188835E+03
23 -1.165312 1.098606 -3.044897 0.3189625E+03
24 -1.182948 -1.152887 3.076944 0.3189445E+03
25 -1.184540 2.948442 -1.184375 0.3188768E+03
26 -1.201625 -2.990496 1.193709 0.3189631E+03
27 1.147559 3.047903 1.144746 0.3188738E+03
28 1.186814 -3.050796 -1.175081 0.3191385E+03
29 3.349846 -1.482808 1.515376 0.3190054E+03
30 -3.481100 -1.493744 -1.457262 0.3190273E+03
31 3.384359 1.506924 -1.466662 0.3189620E+03
32 -3.400818 1.489175 1.534287 0.3189627E+03
33 1.448794 -1.474791 3.416311 0.3190181E+03
34 1.506189 1.442106 -3.380580 0.3189568E+03
35 -1.511591 1.540840 3.414328 0.3189593E+03
36 -1.822074 -1.628263 -3.472662 0.3188426E+03
37 -1.526257 -3.442683 -1.419462 0.3187232E+03
38 -1.503234 3.383313 1.475294 0.3189651E+03
39 1.502308 -3.386464 1.528874 0.3190261E+03
40 1.493541 3.362637 -1.503226 0.3189648E+03
41 -0.216963 -3.775748 3.737807 0.3195113E+03
42 3.865186 -0.115646 -3.735154 0.3193580E+03
43 -0.186437 3.685125 -3.734586 0.3193761E+03
44 0.206552 3.766536 3.726255 0.3193642E+03
45 3.715349 -3.779309 -0.219669 0.3193319E+03
46 3.744944 3.749096 0.216092 0.3193723E+03
47 -3.764730 3.705647 -0.182758 0.3193684E+03
48 -3.820451 -3.666259 0.220529 0.3193629E+03
49 -3.784360 0.322778 -3.730981 0.3195119E+03
50 -3.728702 -0.174611 3.829801 0.3193689E+03
51 3.723195 0.154782 3.767569 0.3193621E+03
52 -1.576112 -2.367694 -2.838125 0.4336150E+00
53 -0.539395 -3.323991 -1.277201 0.4324782E+00
54 1.132689 -1.964904 -2.429351 0.4258281E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.120427 1.110200 1.296552 0.2536475E-01 0.9944815E-01 0.1376650E-01 0.1517286E+01 -0.4712304E+01 0.2286183E-01 -0.2086162E-01 0.2000207E-02
56 -1.730301 0.584443 -0.461027 0.9341102E-02 0.3908449E-01 0.1220248E-02 0.7304753E+00 -0.1446881E+01 0.7703675E-02 -0.5636229E-02 0.2067447E-02
61 -2.209933 -0.988420 -1.342758 0.2509354E-01 0.9941288E-01 0.1210802E-01 0.1490872E+01 -0.2579000E+01 0.2274431E-01 -0.2063540E-01 0.2108910E-02
63 -1.772308 -1.742348 1.809919 0.1224900E-01 0.6158706E-01 0.2530560E-02 0.7282684E+00 -0.1252863E+01 0.1213334E-01 -0.8869914E-02 0.3263425E-02
65 1.108174 -2.129753 1.230786 0.2448133E-01 0.9869582E-01 0.1407489E-01 0.1441140E+01 -0.8289145E+01 0.2237574E-01 -0.2007753E-01 0.2298215E-02
66 -1.732705 -0.490107 0.626374 0.9064692E-02 0.3782018E-01 0.1131621E-02 0.7180335E+00 -0.1436209E+01 0.7434870E-02 -0.5414694E-02 0.2020175E-02
68 0.085751 -2.932427 0.115074 0.4841907E-02 0.1965664E-01 0.4196235E-03 0.4858078E+00 -0.2348168E+01 0.3673997E-02 -0.2433833E-02 0.1240164E-02
69 -0.278783 -0.525654 -3.016481 0.3085785E-02 0.1225117E-01 0.1216294E-03 0.3678846E+00 -0.1408387E+01 0.2229654E-02 -0.1396515E-02 0.8331384E-03
70 -0.540887 -0.564850 1.717423 0.8250361E-02 0.3398457E-01 0.9115201E-03 0.6830508E+00 -0.1432171E+01 0.6631311E-02 -0.4766480E-02 0.1864831E-02
71 -0.143675 -2.164654 -1.051096 0.7386261E-02 0.2968684E-01 0.9686145E-03 0.6502648E+00 -0.2173318E+01 0.5752152E-02 -0.4082595E-02 0.1669557E-02
75 -1.542261 -1.839971 -1.857913 0.1066963E-01 0.4868936E-01 0.1541572E-02 0.7318599E+00 -0.1182068E+01 0.9599634E-02 -0.7026929E-02 0.2572705E-02
76 -0.591525 -1.669477 0.565052 0.8972476E-02 0.3741890E-01 0.1135492E-02 0.7134703E+00 -0.1464377E+01 0.7348871E-02 -0.5343015E-02 0.2005855E-02
79 0.547469 0.498359 1.687714 0.8614339E-02 0.3621086E-01 0.1017203E-02 0.6888810E+00 -0.1415345E+01 0.7074518E-02 -0.5096320E-02 0.1978198E-02
84 0.431270 -0.811519 -1.764827 0.5325170E-02 0.2188922E-01 0.4844772E-03 0.5112172E+00 -0.1924919E+01 0.4114459E-02 -0.2756613E-02 0.1357845E-02
85 0.371352 -1.751479 -0.684260 0.7126591E-02 0.2905842E-01 0.8474768E-03 0.6258607E+00 -0.1864580E+01 0.5600841E-02 -0.3937078E-02 0.1663763E-02
87 -1.192670 2.118836 1.190748 0.2676151E-01 0.1084724E+00 0.1684228E-01 0.1521055E+01 -0.6579754E+01 0.2495342E-01 -0.2278874E-01 0.2164678E-02
88 0.094071 -0.100700 2.950825 0.5023882E-02 0.2066793E-01 0.4914336E-03 0.4913398E+00 -0.3097230E+01 0.3867778E-02 -0.2568575E-02 0.1299203E-02
91 1.695134 -0.541474 -0.558171 0.8034129E-02 0.3316259E-01 0.8442875E-03 0.6696729E+00 -0.1403321E+01 0.6452435E-02 -0.4614223E-02 0.1838212E-02
92 1.890729 -1.784286 -1.743521 0.1450060E-01 0.6894541E-01 0.3578868E-02 0.8618220E+00 -0.1383654E+01 0.1396668E-01 -0.1069701E-01 0.3269673E-02
98 1.972247 -2.013073 2.024156 0.1237792E-01 0.5806914E-01 0.2065880E-02 0.7859842E+00 -0.1190550E+01 0.1157992E-01 -0.8642547E-02 0.2937369E-02
99 2.004234 1.970999 -1.996838 0.1256566E-01 0.5937569E-01 0.2115837E-02 0.7882183E+00 -0.1167469E+01 0.1184599E-01 -0.8848057E-02 0.2997932E-02
100 2.093141 1.096403 -1.244612 0.2333686E-01 0.9207371E-01 0.1192518E-01 0.1426313E+01 -0.5675213E+01 0.2081753E-01 -0.1861664E-01 0.2200894E-02
101 1.669814 0.538475 0.540078 0.7985765E-02 0.3291714E-01 0.8434651E-03 0.6679111E+00 -0.1418320E+01 0.6402261E-02 -0.4575238E-02 0.1827023E-02
103 1.740591 1.782108 1.753551 0.1245252E-01 0.6258074E-01 0.2617533E-02 0.7366616E+00 -0.1256725E+01 0.1235099E-01 -0.9056797E-02 0.3294194E-02
107 0.529098 1.693677 0.517108 0.8354079E-02 0.3480415E-01 0.9320148E-03 0.6809990E+00 -0.1406512E+01 0.6788257E-02 -0.4875478E-02 0.1912779E-02
109 -2.213643 -2.140536 -2.018718 0.1305700E-01 0.5879665E-01 0.2517819E-02 0.8485277E+00 -0.1351673E+01 0.1187822E-01 -0.9057270E-02 0.2820946E-02
116 -0.308702 -1.243672 -2.499242 0.3567178E-02 0.1425096E-01 0.1404662E-03 0.4026959E+00 -0.1276610E+01 0.2614276E-02 -0.1665813E-02 0.9484630E-03
118 -0.592971 0.513058 -1.683435 0.8740312E-02 0.3716386E-01 0.1097135E-02 0.6876549E+00 -0.1440372E+01 0.7258806E-02 -0.5226648E-02 0.2032159E-02
119 -1.231534 1.155788 2.153348 0.2583667E-01 0.1031549E+00 0.1500095E-01 0.1508404E+01 -0.5475981E+01 0.2367578E-01 -0.2156284E-01 0.2112939E-02
120 -0.578556 1.644236 -0.518214 0.9161821E-02 0.3843582E-01 0.1170236E-02 0.7191951E+00 -0.1436892E+01 0.7557755E-02 -0.5506556E-02 0.2051199E-02
123 1.305209 2.081679 -1.039613 0.2485834E-01 0.9586916E-01 0.1209848E-01 0.1521905E+01 -0.3349663E+01 0.2205752E-01 -0.2014775E-01 0.1909772E-02
124 -0.099678 2.895471 0.066443 0.5100707E-02 0.2095546E-01 0.5312688E-03 0.4970117E+00 -0.5380242E+01 0.3926539E-02 -0.2614214E-02 0.1312325E-02
134 2.085586 -1.334052 1.028489 0.2469159E-01 0.9660578E-01 0.1245311E-01 0.1493454E+01 -0.3592225E+01 0.2211248E-01 -0.2007351E-01 0.2038968E-02
138 -1.998329 1.995702 2.009142 0.1264785E-01 0.5955695E-01 0.2063856E-02 0.7944046E+00 -0.1140845E+01 0.1189750E-01 -0.8905772E-02 0.2991733E-02
139 -1.773544 1.685308 -1.779846 0.1201220E-01 0.6006110E-01 0.2405091E-02 0.7228652E+00 -0.1243910E+01 0.1181919E-01 -0.8623098E-02 0.3196088E-02
144 0.314712 -1.471119 -1.659283 0.5315989E-02 0.2132974E-01 0.4851660E-03 0.5231196E+00 -0.2151049E+01 0.4019874E-02 -0.2707313E-02 0.1312562E-02
145 1.049021 -1.293297 2.111506 0.2348303E-01 0.9198330E-01 0.1144127E-01 0.1442650E+01 -0.3997896E+01 0.2085970E-01 -0.1872359E-01 0.2136119E-02
147 1.335427 0.985078 -2.101711 0.2509901E-01 0.9818155E-01 0.1287750E-01 0.1510118E+01 -0.3659717E+01 0.2254133E-01 -0.2053727E-01 0.2004058E-02
154 2.955183 -0.053213 0.090066 0.4913856E-02 0.2008424E-01 0.4963440E-03 0.4872986E+00 -0.5997692E+01 0.3755166E-02 -0.2489272E-02 0.1265894E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -2.994598 1.947137 0.875861 0.1510683E+00 0.5994200E+00 0.1229678E+01 0.4926110E+01 0.3947785E-01 0.2229370E+00 -0.2960191E+00 -0.7308203E-01
59 -3.216570 3.149847 -0.040821 0.2491471E+00 0.9035821E+00 0.3335425E+01 0.7523246E+01 0.2457917E-02 0.4338416E+00 -0.6417877E+00 -0.2079461E+00
60 -2.168983 -0.917638 -3.026471 0.1457677E+00 0.5479023E+00 0.1086508E+01 0.5077841E+01 0.1328942E+00 0.2072404E+00 -0.2775053E+00 -0.7026484E-01
64 -1.761734 -0.470055 -1.687719 0.3882138E-01 0.1592912E+00 0.5959079E-01 0.1925483E+01 0.1903924E-01 0.3932822E-01 -0.3883364E-01 0.4945763E-03
67 -1.804638 -0.572086 2.845259 0.1588731E+00 0.6645108E+00 0.1438142E+01 0.4832758E+01 0.2178210E-01 0.2445610E+00 -0.3229942E+00 -0.7843325E-01
72 -0.599300 -2.779065 1.821603 0.1459562E+00 0.6129755E+00 0.1182671E+01 0.4548562E+01 0.2765656E-01 0.2183358E+00 -0.2834277E+00 -0.6509193E-01
74 0.098590 -1.950805 -0.991014 0.7600167E-02 0.2985069E-01 0.1393086E-02 0.6782097E+00 0.9533475E+00 0.5818658E-02 -0.4174643E-02 0.1644015E-02
77 -0.582338 -1.825041 2.802893 0.1176297E+00 0.4917059E+00 0.7390697E+00 0.3957638E+01 0.3409725E-02 0.1630341E+00 -0.2031417E+00 -0.4010760E-01
78 0.466792 -1.719123 1.673620 0.3655199E-01 0.1498013E+00 0.5069489E-01 0.1851894E+01 0.8005169E-02 0.3652588E-01 -0.3560144E-01 0.9244371E-03
80 0.037704 -3.222914 -1.244841 0.3846812E-01 0.1132147E+00 0.6394709E-01 0.2668160E+01 0.3653976E-02 0.3145558E-01 -0.3460748E-01 -0.3151897E-02
81 -0.077909 -3.221793 3.178049 0.2384367E+00 0.8476853E+00 0.2993071E+01 0.7453046E+01 0.2425705E-02 0.4045241E+00 -0.5971269E+00 -0.1926028E+00
83 0.260128 -1.126940 -1.852260 0.5515779E-02 0.2218897E-01 0.7074633E-03 0.5347543E+00 0.6581767E+00 0.4192563E-02 -0.2837884E-02 0.1354679E-02
86 0.316966 -0.385990 0.349040 0.2002295E+00 0.6964669E+00 0.2220892E+01 0.6780465E+01 0.3427691E-02 0.3128432E+00 -0.4515697E+00 -0.1387265E+00
94 1.775422 -2.830099 -0.627742 0.2051332E+00 0.7994542E+00 0.2327744E+01 0.6150062E+01 0.2728274E-02 0.3381046E+00 -0.4763456E+00 -0.1382410E+00
95 1.948900 -2.992162 0.813965 0.1310049E+00 0.5156269E+00 0.9011364E+00 0.4516030E+01 0.1889652E-01 0.1829622E+00 -0.2370178E+00 -0.5405552E-01
96 1.170451 -2.309845 -2.007393 0.4986664E-01 0.1293774E+00 0.1035703E+00 0.3598362E+01 0.1420897E-01 0.4096069E-01 -0.4957702E-01 -0.8616331E-02
97 1.639188 -1.716496 0.430585 0.3936943E-01 0.1532648E+00 0.5560646E-01 0.2048500E+01 0.1475843E-01 0.3862592E-01 -0.3893565E-01 -0.3097250E-03
105 1.670640 1.668874 -0.482785 0.3573668E-01 0.1368185E+00 0.4266871E-01 0.1952803E+01 0.1188675E-01 0.3393558E-01 -0.3366652E-01 0.2690579E-03
106 3.199340 3.189974 0.084651 0.2502778E+00 0.8978859E+00 0.3340863E+01 0.7628324E+01 0.1242792E-02 0.4350378E+00 -0.6456042E+00 -0.2105664E+00
108 -3.058047 -1.937797 -0.827333 0.1654693E+00 0.6614188E+00 0.1506634E+01 0.5195959E+01 0.7329335E-01 0.2534325E+00 -0.3415103E+00 -0.8807780E-01
110 -2.825054 -1.763125 0.613546 0.1441184E+00 0.6063902E+00 0.1175714E+01 0.4501876E+01 0.1171818E-01 0.2148106E+00 -0.2780236E+00 -0.6321304E-01
111 -1.776823 -1.632281 -0.463335 0.4846720E-01 0.1948109E+00 0.9455504E-01 0.2279011E+01 0.8584536E-02 0.5096750E-01 -0.5323227E-01 -0.2264768E-02
112 -3.026204 -0.827627 -1.981596 0.1117012E+00 0.4251994E+00 0.6067869E+00 0.4198721E+01 0.2525468E-02 0.1452538E+00 -0.1842077E+00 -0.3895394E-01
113 -2.012776 -2.970050 -0.786561 0.1380991E+00 0.5084119E+00 0.9564460E+00 0.5000911E+01 0.9752011E-01 0.1906738E+00 -0.2542445E+00 -0.6357078E-01
114 -1.858622 -2.728904 0.585212 0.1253010E+00 0.5269006E+00 0.8679498E+00 0.4103380E+01 0.1827014E-01 0.1779032E+00 -0.2240812E+00 -0.4617801E-01
115 -1.989863 2.949449 0.843040 0.1448884E+00 0.5762290E+00 0.1122803E+01 0.4779775E+01 0.3521580E-01 0.2107984E+00 -0.2775395E+00 -0.6674113E-01
117 -0.453644 -0.368264 -0.351122 0.2114010E+00 0.8159847E+00 0.2724501E+01 0.6335430E+01 0.2798679E-01 0.3513980E+00 -0.4987999E+00 -0.1474019E+00
122 -0.577896 2.721259 -1.800855 0.1495080E+00 0.6329460E+00 0.1274799E+01 0.4585154E+01 0.1433504E-01 0.2264141E+00 -0.2945917E+00 -0.6817761E-01
125 -1.698484 1.666825 0.524614 0.4219421E-01 0.1654153E+00 0.6530947E-01 0.2130389E+01 0.1509823E-01 0.4225251E-01 -0.4315119E-01 -0.8986826E-03
126 0.569531 2.796515 1.791619 0.1437548E+00 0.6040946E+00 0.1168598E+01 0.4499998E+01 0.9027502E-02 0.2139501E+00 -0.2768766E+00 -0.6292647E-01
127 -0.047459 3.140689 -3.174556 0.2495597E+00 0.9125814E+00 0.3368210E+01 0.7469630E+01 0.2014002E-02 0.4361238E+00 -0.6441023E+00 -0.2079785E+00
128 0.070713 3.205822 3.180966 0.2487877E+00 0.9052526E+00 0.3332398E+01 0.7491320E+01 0.2584067E-02 0.4334394E+00 -0.6405657E+00 -0.2071263E+00
129 -0.482224 1.691780 1.704574 0.4414544E-01 0.1760224E+00 0.7472550E-01 0.2158680E+01 0.1622438E-01 0.4516941E-01 -0.4633321E-01 -0.1163801E-02
130 0.832348 -2.987732 1.989974 0.1430082E+00 0.5678266E+00 0.1074675E+01 0.4746053E+01 0.6167474E-01 0.2069267E+00 -0.2718968E+00 -0.6497008E-01
131 2.917589 -1.993313 0.800114 0.1038386E+00 0.4177943E+00 0.5435688E+00 0.3783691E+01 0.7136764E-02 0.1354992E+00 -0.1665499E+00 -0.3105066E-01
133 -0.234820 -1.418542 -3.244411 0.5120384E-02 0.1992237E-01 0.7171414E-03 0.5261503E+00 0.9664729E-01 0.3757151E-02 -0.2533711E-02 0.1223441E-02
135 3.143932 -3.233242 -0.117771 0.2444476E+00 0.8878847E+00 0.3206465E+01 0.7417081E+01 0.1122482E-01 0.4223771E+00 -0.6227831E+00 -0.2004060E+00
136 -2.971483 0.835362 2.030794 0.1331013E+00 0.5301864E+00 0.9340317E+00 0.4509775E+01 0.2237526E-01 0.1879903E+00 -0.2434340E+00 -0.5544369E-01
137 -2.804550 1.764433 -0.550538 0.1478985E+00 0.6219778E+00 0.1235227E+01 0.4582591E+01 0.1681302E-01 0.2224242E+00 -0.2893540E+00 -0.6692976E-01
140 -1.974646 0.865450 3.023350 0.1453898E+00 0.5794072E+00 0.1134577E+01 0.4781004E+01 0.3525462E-01 0.2119907E+00 -0.2791296E+00 -0.6713891E-01
142 -0.839621 2.971261 1.961530 0.1373763E+00 0.5445222E+00 0.9970719E+00 0.4628612E+01 0.2649813E-01 0.1957696E+00 -0.2554087E+00 -0.5963907E-01
146 0.801539 -1.986229 2.977948 0.1253697E+00 0.4953005E+00 0.8029517E+00 0.4369169E+01 0.3452191E-01 0.1727189E+00 -0.2216127E+00 -0.4889376E-01
148 0.853019 1.924048 -2.956623 0.1397780E+00 0.5578336E+00 0.1041453E+01 0.4650572E+01 0.3220638E-01 0.2010658E+00 -0.2626733E+00 -0.6160743E-01
149 -0.563881 1.750734 -2.780038 0.1294572E+00 0.5436755E+00 0.9295159E+00 0.4199044E+01 0.1421385E-01 0.1857341E+00 -0.2355494E+00 -0.4981525E-01
150 -2.800762 0.551562 -1.822649 0.1253490E+00 0.5297114E+00 0.8589695E+00 0.4084217E+01 0.4958266E-02 0.1784293E+00 -0.2244306E+00 -0.4600140E-01
151 0.308849 0.338598 -0.373230 0.1979499E+00 0.6756326E+00 0.2127477E+01 0.6857430E+01 0.6007516E-02 0.3056514E+00 -0.4423946E+00 -0.1367432E+00
152 1.699620 0.468206 -1.703929 0.3403364E-01 0.1306096E+00 0.3792636E-01 0.1885755E+01 0.2733511E-01 0.3203067E-01 -0.3140894E-01 0.6217267E-03
153 1.668445 -0.524792 1.676500 0.3856216E-01 0.1512864E+00 0.5284152E-01 0.2004851E+01 0.2906995E-01 0.3785218E-01 -0.3788277E-01 -0.3058107E-04
155 1.795598 0.554516 2.774176 0.1255559E+00 0.5302299E+00 0.8717541E+00 0.4091453E+01 0.1414292E-01 0.1787638E+00 -0.2249700E+00 -0.4620628E-01
156 2.011143 0.800900 -2.978464 0.1434640E+00 0.5709502E+00 0.1104679E+01 0.4745184E+01 0.2624251E-01 0.2080444E+00 -0.2733512E+00 -0.6530682E-01
157 2.770431 0.558863 1.826240 0.1310630E+00 0.5531370E+00 0.9611512E+00 0.4212896E+01 0.1263474E-01 0.1892857E+00 -0.2402871E+00 -0.5100145E-01
158 -3.217457 0.128102 -3.201239 0.2381461E+00 0.8547667E+00 0.3006010E+01 0.7376294E+01 0.2090022E-02 0.4051699E+00 -0.5966480E+00 -0.1914782E+00
159 -3.176632 -0.049358 3.274450 0.2494900E+00 0.9006109E+00 0.3333855E+01 0.7565388E+01 0.1865543E-02 0.4339964E+00 -0.6428401E+00 -0.2088437E+00
160 -1.578863 -2.708319 -2.346480 0.3914905E-01 0.1075082E+00 0.6007020E-01 0.2893167E+01 0.2919275E-01 0.3087800E-01 -0.3487895E-01 -0.4000951E-02
161 -2.785906 -0.564817 1.877929 0.1425912E+00 0.5996004E+00 0.1149770E+01 0.4472727E+01 0.9785365E-02 0.2116771E+00 -0.2734541E+00 -0.6177700E-01
162 -0.759036 -3.348353 -1.306662 0.3120347E+00 -0.1605784E+01 0.5447341E+01 -0.6160238E+01 0.3720553E-02 0.1445365E+00 -0.6905190E+00 -0.5459825E+00
163 -0.394908 0.353012 0.376748 0.1947660E+00 0.6501923E+00 0.2008582E+01 0.6935746E+01 0.5016868E-02 0.2962641E+00 -0.4299801E+00 -0.1337160E+00
164 1.937113 -0.638654 -2.823798 0.1593427E+00 0.6078078E+00 0.1349821E+01 0.5309664E+01 0.1128198E+00 0.2357703E+00 -0.3195886E+00 -0.8381831E-01
165 1.944862 -0.857061 2.993425 0.1519139E+00 0.6011249E+00 0.1243483E+01 0.4958052E+01 0.3849080E-01 0.2243712E+00 -0.2984611E+00 -0.7408994E-01
166 3.289284 -0.029104 -3.197021 0.2491549E+00 0.8906589E+00 0.3297578E+01 0.7632804E+01 0.2237838E-02 0.4317025E+00 -0.6407403E+00 -0.2090378E+00
167 2.783616 -1.818232 -0.611208 0.1380119E+00 0.5733104E+00 0.1058564E+01 0.4430141E+01 0.1196398E-01 0.2013786E+00 -0.2594297E+00 -0.5805105E-01
168 -3.265606 -3.116602 0.072686 0.2476987E+00 0.9128103E+00 0.3335824E+01 0.7375170E+01 0.2181033E-02 0.4326405E+00 -0.6370785E+00 -0.2044379E+00
170 -1.678482 0.495134 1.745499 0.3948504E-01 0.1536228E+00 0.5526582E-01 0.2053738E+01 0.1337146E-01 0.3874969E-01 -0.3909366E-01 -0.3439738E-03
171 -1.821239 0.538646 -2.813111 0.1473937E+00 0.6198771E+00 0.1215550E+01 0.4571998E+01 0.2424830E-01 0.2213994E+00 -0.2878295E+00 -0.6643010E-01
172 -0.845154 1.999682 2.985364 0.1399352E+00 0.5578081E+00 0.1045147E+01 0.4659505E+01 0.3031593E-01 0.2012642E+00 -0.2630765E+00 -0.6181222E-01
173 0.472740 1.648436 -1.676059 0.4639883E-01 0.1847606E+00 0.8415643E-01 0.2234510E+01 0.1208784E-01 0.4799549E-01 -0.4980083E-01 -0.1805341E-02
174 0.572106 1.814121 2.770532 0.1562330E+00 0.6560681E+00 0.1393402E+01 0.4760133E+01 0.1526626E-01 0.2394685E+00 -0.3149200E+00 -0.7545146E-01
175 2.845003 -0.580370 -1.807772 0.1458068E+00 0.6036000E+00 0.1186633E+01 0.4611336E+01 0.1665141E-01 0.2165751E+00 -0.2822502E+00 -0.6567509E-01
176 3.178708 0.011925 3.207976 0.2486570E+00 0.8982038E+00 0.3313295E+01 0.7543498E+01 0.3215672E-02 0.4320173E+00 -0.6394836E+00 -0.2074663E+00
177 3.003240 0.833115 -1.968064 0.1345837E+00 0.5495576E+00 0.9807185E+00 0.4431873E+01 0.1666245E-01 0.1930750E+00 -0.2487606E+00 -0.5568559E-01
178 -1.828747 2.720457 -0.567872 0.1327752E+00 0.5594251E+00 0.9850151E+00 0.4256630E+01 0.1168544E-01 0.1924569E+00 -0.2450576E+00 -0.5260065E-01
179 2.978773 1.973464 -0.814241 0.1507631E+00 0.6036117E+00 0.1235049E+01 0.4875442E+01 0.3078384E-01 0.2232217E+00 -0.2955404E+00 -0.7231877E-01
180 -1.630430 -2.200417 -2.978533 0.3103207E+00 -0.1556295E+01 0.5336364E+01 -0.6298047E+01 0.2245566E-02 0.1490183E+00 -0.6871103E+00 -0.5380920E+00
181 1.800965 2.789021 0.577172 0.1434716E+00 0.6047997E+00 0.1164705E+01 0.4480002E+01 0.8655526E-02 0.2136959E+00 -0.2761919E+00 -0.6249601E-01
182 0.850268 2.941177 -1.964205 0.1525963E+00 0.6084357E+00 0.1261284E+01 0.4935204E+01 0.4508204E-01 0.2265207E+00 -0.3009325E+00 -0.7441178E-01
183 2.955571 -0.864862 1.984381 0.1727560E+00 0.6819192E+00 0.1635234E+01 0.5415044E+01 0.4966944E-01 0.2675125E+00 -0.3645451E+00 -0.9703266E-01
184 2.780351 1.810235 0.606112 0.1550682E+00 0.6551354E+00 0.1380929E+01 0.4707822E+01 0.1444227E-01 0.2377001E+00 -0.3116163E+00 -0.7391625E-01
185 1.978978 2.953314 -0.829161 0.1334053E+00 0.5314921E+00 0.9409687E+00 0.4515834E+01 0.1884489E-01 0.1885874E+00 -0.2443019E+00 -0.5571442E-01
186 1.181381 -1.802894 -2.579256 0.3037375E+00 -0.1504680E+01 0.5078666E+01 -0.6285402E+01 0.3018221E-02 0.1432832E+00 -0.6627364E+00 -0.5194531E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -2.418602 0.057490 0.108000 0.4608340E-02 0.1924281E-01 0.1842837E-03 0.4570028E+00 -0.2164656E+00 0.3573552E-02 -0.2336402E-02 0.1237150E-02
62 -1.127346 -1.093164 1.176658 0.5021769E-02 0.2057656E-01 0.1529166E-03 0.4931757E+00 -0.8588348E-01 0.3852254E-02 -0.2560368E-02 0.1291886E-02
73 -0.071860 -2.346269 -0.079645 0.4114922E-02 0.1688293E-01 0.1240796E-03 0.4312886E+00 -0.3113646E+00 0.3117214E-02 -0.2013696E-02 0.1103519E-02
82 -0.257699 -0.538455 -2.650611 0.2981716E-02 0.1189774E-01 0.8453679E-04 0.3577606E+00 -0.5936235E+00 0.2160312E-02 -0.1346190E-02 0.8141222E-03
89 0.944563 -1.130539 -1.236412 0.4179679E-02 0.1715091E-01 0.1352755E-03 0.4357434E+00 -0.5623765E+00 0.3169877E-02 -0.2052026E-02 0.1117851E-02
90 0.027545 -0.052487 2.362950 0.4367282E-02 0.1807078E-01 0.1530437E-03 0.4449606E+00 -0.3189800E+00 0.3346830E-02 -0.2175964E-02 0.1170866E-02
93 -1.146711 1.078147 -1.133297 0.5157766E-02 0.2140918E-01 0.1669410E-03 0.4955823E+00 -0.2060110E+00 0.4010280E-02 -0.2668266E-02 0.1342015E-02
102 1.099443 1.094618 1.084559 0.4753864E-02 0.1961093E-01 0.1389761E-03 0.4722727E+00 -0.1296254E+00 0.3654393E-02 -0.2406053E-02 0.1248340E-02
104 1.835433 1.792709 -1.818391 0.1220969E-01 0.5568588E-01 0.1205942E-02 0.8011413E+00 -0.6459955E+00 0.1113983E-01 -0.8358179E-02 0.2781646E-02
121 -0.012789 2.336690 0.006422 0.4498586E-02 0.1872212E-01 0.1686644E-03 0.4512165E+00 -0.2609916E+00 0.3472342E-02 -0.2264154E-02 0.1208188E-02
132 1.791015 -1.842810 1.835661 0.1199432E-01 0.5452038E-01 0.1161583E-02 0.7943531E+00 -0.5899308E+00 0.1089125E-01 -0.8152401E-02 0.2738847E-02
141 -1.862065 1.854103 1.877125 0.1247424E-01 0.5721304E-01 0.1342784E-02 0.8081181E+00 -0.7507582E+00 0.1146196E-01 -0.8620660E-02 0.2841299E-02
143 2.334901 0.007880 0.006297 0.4157116E-02 0.1719744E-01 0.1341068E-03 0.4306617E+00 -0.2853678E+00 0.3174836E-02 -0.2050310E-02 0.1124525E-02
169 -1.717721 -1.818538 -1.830531 0.1061013E-01 0.4819192E-01 0.1092424E-02 0.7325545E+00 -0.7905026E+00 0.9502953E-02 -0.6957927E-02 0.2545026E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 78 1 13 2.482519 2.483522 29
2 77 1 24 1.985539 1.986126 28
3 72 1 26 1.898819 1.899430 25
4 146 1 33 1.970308 1.971157 23
5 130 1 39 1.916644 1.917428 26
6 81 1 41 1.719335 1.719348 23
7 86 2 13 1.562589 1.562633 24
8 117 2 14 1.536509 1.536613 21
9 151 2 15 1.567537 1.567588 21
10 163 2 16 1.574847 1.574860 21
11 173 3 15 2.401683 2.403022 27
12 149 3 23 1.970238 1.970616 23
13 122 3 25 1.912856 1.913309 25
14 148 3 34 1.949976 1.950605 23
15 182 3 40 1.915096 1.915656 23
16 127 3 43 1.728895 1.728897 20
17 129 4 16 2.421681 2.422807 30
18 174 4 22 1.896931 1.897350 26
19 126 4 27 1.928951 1.929311 23
20 172 4 35 1.949773 1.950396 26
21 142 4 38 1.958141 1.958777 23
22 128 4 44 1.730148 1.730151 20
23 97 5 13 2.471740 2.472736 29
24 167 5 18 1.945593 1.945921 23
25 94 5 28 1.802449 1.802574 23
26 131 5 29 2.069804 2.070386 29
27 95 5 39 1.976218 1.976831 24
28 135 5 45 1.736894 1.736913 21
29 105 6 15 2.517767 2.518774 29
30 184 6 20 1.898540 1.898920 23
31 181 6 27 1.929739 1.930123 23
32 179 6 31 1.919638 1.920209 23
33 185 6 40 1.968539 1.969173 23
34 106 6 46 1.728108 1.728110 22
35 125 7 16 2.445926 2.446986 27
36 137 7 19 1.917447 1.917894 23
37 178 7 25 1.959906 1.960252 23
38 57 7 32 1.919527 1.920099 23
39 115 7 38 1.936640 1.937234 23
40 59 7 47 1.729673 1.729677 21
41 111 8 14 2.377764 2.379241 27
42 110 8 17 1.927162 1.927658 25
43 114 8 26 1.983720 1.984158 23
44 108 8 30 1.883527 1.884099 25
45 113 8 37 1.967169 1.968419 23
46 168 8 48 1.731493 1.731495 21
47 64 9 14 2.450498 2.451651 27
48 150 9 19 1.959939 1.960506 23
49 171 9 23 1.893857 1.894383 25
50 112 9 30 2.021561 2.022350 24
51 60 9 36 1.918181 1.919655 23
52 158 9 49 1.719508 1.719518 21
53 170 10 16 2.474039 2.475035 29
54 161 10 17 1.932534 1.932966 25
55 67 10 24 1.890529 1.891010 26
56 136 10 32 1.969794 1.970427 23
57 140 10 35 1.934639 1.935239 23
58 159 10 50 1.729183 1.729187 21
59 153 11 13 2.479559 2.480733 29
60 157 11 20 1.964231 1.964624 23
61 155 11 22 1.982229 1.982635 25
62 183 11 29 1.867929 1.868407 23
63 165 11 33 1.917534 1.918084 23
64 176 11 51 1.730397 1.730402 24
65 152 12 15 2.536597 2.537479 29
66 175 12 18 1.924788 1.925302 25
67 164 12 21 1.905240 1.906392 23
68 177 12 31 1.963121 1.963714 23
69 156 12 34 1.939616 1.940222 23
70 166 12 42 1.729899 1.729903 21
71 83 14 21 3.286203 3.324007 35
72 74 14 28 3.115968 3.117808 33
73 133 21 36 3.213885 3.216784 35
74 186 21 54 1.009994 1.010089 18
75 80 28 53 1.750674 1.751899 25
76 96 28 54 1.659905 1.663823 23
77 180 36 52 1.004933 1.005046 17
78 160 37 52 1.780644 1.787153 24
79 162 37 53 1.004103 1.004248 20

Timing

Factor
Cpu 58778.69
System 452.62
Elapsed 60258.26


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