GENERAL INFO

Title: /PMoW P01Mo04W07O39-2H-iso-2177330
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115221
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo4O39PW7
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: -5
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 0.03
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.03
Elapsed 0.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.57
System 0.06
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.03
Elapsed 0.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -371.5769 eV
Kinetic Energy 402.2004 eV
Coulomb (Steric+OrbInt) Energy -74.9200 eV
XC Energy -379.1772 eV
Solvation -29.5630 eV
Total Bonding Energy -453.0366 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000072612
Orthogonalized Fragments: 0.00043195171136
SCF: 0.00028531151208

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
1.04564153 -1.40895977 -0.08484011 1.75662508

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.54619224 8.47933435 -15.15948410 9.04127720 5.42892441 3.50491504

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.237209 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.111 41.310 221.191 311.612
Internal Energy (kcal.mol-1): 0.889 0.889 133.692 135.469
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 214.347 220.309
G (kJ.mol-1 // kcal.mol-1) -43530.8 // -10404.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.081228 -2.568523 2.545740
W -0.110525 2.542639 2.530890
W 2.443140 -2.570682 -0.022491
W 2.551594 2.511117 -0.089224
W -2.595800 2.481832 0.102848
W -2.466543 -0.255990 -2.659378
W 2.533316 -0.145469 2.542470
P -0.074477 -0.015487 -0.030117
Mo 0.048245 2.538538 -2.496724
Mo -2.618008 -2.538503 -0.090582
Mo -2.547906 0.088088 2.605734
Mo 2.575288 0.098689 -2.611471
O 0.827424 -0.934616 0.869582
O -1.008577 -0.869225 -0.912303
O 0.863466 0.882868 -0.900091
O -0.912610 0.915730 0.920796
O -3.048133 -1.136682 1.202362
O 3.053908 -1.159006 -1.147058
O -2.997929 1.177508 -1.107588
O 3.021857 1.162106 1.191329
O 1.340802 -1.265323 -3.110538
O 1.147642 1.161590 2.993323
O -1.160500 1.165123 -3.011772
O -1.186885 -1.154143 3.082740
O -1.159888 3.067783 -1.137853
O -1.244947 -2.999579 1.268542
O 1.164628 3.025338 1.146656
O 1.144206 -3.054235 -1.185301
O 3.319974 -1.503814 1.520100
O -3.423988 -1.549862 -1.511213
O 3.406899 1.474945 -1.460125
O -3.409250 1.525602 1.571273
O 1.437715 -1.477173 3.422158
O 1.523328 1.465680 -3.391237
O -1.496584 1.522609 3.426415
O -1.714050 -1.460019 -3.684904
O -1.525126 -3.597276 -1.264307
O -1.489116 3.388433 1.507725
O 1.459682 -3.387939 1.520937
O 1.530894 3.352908 -1.511627
O -0.201061 -3.762545 3.772787
O 3.840404 -0.114093 -3.768076
O -0.200601 3.727577 -3.722903
O 0.215669 3.750558 3.735117
O 3.684798 -3.776110 -0.234181
O 3.755827 3.724603 0.206198
O -3.790622 3.714626 -0.185358
O -3.876572 -3.667829 0.245576
O -3.813171 0.280759 -3.640285
O -3.750680 -0.193807 3.809762
O 3.729700 0.155852 3.762980
H 1.096937 -1.952442 -2.405947
H -0.548123 -3.347823 -1.250888

Total CPs

Type CP Number
3,-3 53
3,+1 39
3,-1 78
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.081228 -2.568523 2.545740 0.4361414E+07
2 -0.110525 2.542639 2.530890 0.4361414E+07
3 2.443140 -2.570682 -0.022491 0.4361415E+07
4 2.551594 2.511117 -0.089224 0.4361414E+07
5 -2.595800 2.481832 0.102848 0.4361414E+07
6 -2.466543 -0.255990 -2.659378 0.4361414E+07
7 2.533316 -0.145469 2.542470 0.4361415E+07
8 -0.074477 -0.015487 -0.030117 0.2439528E+04
9 0.048245 2.538538 -2.496724 0.1240649E+06
10 -2.618008 -2.538503 -0.090582 0.1240650E+06
11 -2.547906 0.088088 2.605734 0.1240649E+06
12 2.575288 0.098689 -2.611471 0.1240650E+06
13 0.827424 -0.934616 0.869582 0.3187791E+03
14 -1.008577 -0.869225 -0.912303 0.3187874E+03
15 0.863466 0.882868 -0.900091 0.3187892E+03
16 -0.912610 0.915730 0.920796 0.3187714E+03
17 -3.048133 -1.136682 1.202362 0.3190145E+03
18 3.053908 -1.159006 -1.147058 0.3189192E+03
19 -2.997929 1.177508 -1.107588 0.3190137E+03
20 3.021857 1.162106 1.191329 0.3188652E+03
21 1.340802 -1.265323 -3.110538 0.3188290E+03
22 1.147642 1.161590 2.993323 0.3188747E+03
23 -1.160500 1.165123 -3.011772 0.3189264E+03
24 -1.186885 -1.154143 3.082740 0.3189649E+03
25 -1.159888 3.067783 -1.137853 0.3189603E+03
26 -1.244947 -2.999579 1.268542 0.3189384E+03
27 1.164628 3.025338 1.146656 0.3188702E+03
28 1.144206 -3.054235 -1.185301 0.3191197E+03
29 3.319974 -1.503814 1.520100 0.3189878E+03
30 -3.423988 -1.549862 -1.511213 0.3190036E+03
31 3.406899 1.474945 -1.460125 0.3190175E+03
32 -3.409250 1.525602 1.571273 0.3190086E+03
33 1.437715 -1.477173 3.422158 0.3189415E+03
34 1.523328 1.465680 -3.391237 0.3190963E+03
35 -1.496584 1.522609 3.426415 0.3190142E+03
36 -1.714050 -1.460019 -3.684904 0.3193127E+03
37 -1.525126 -3.597276 -1.264307 0.3188243E+03
38 -1.489116 3.388433 1.507725 0.3189694E+03
39 1.459682 -3.387939 1.520937 0.3189454E+03
40 1.530894 3.352908 -1.511627 0.3190220E+03
41 -0.201061 -3.762545 3.772787 0.3193353E+03
42 3.840404 -0.114093 -3.768076 0.3194606E+03
43 -0.200601 3.727577 -3.722903 0.3194790E+03
44 0.215669 3.750558 3.735117 0.3193290E+03
45 3.684798 -3.776110 -0.234181 0.3192955E+03
46 3.755827 3.724603 0.206198 0.3193384E+03
47 -3.790622 3.714626 -0.185358 0.3193126E+03
48 -3.876572 -3.667829 0.245576 0.3194835E+03
49 -3.813171 0.280759 -3.640285 0.3192761E+03
50 -3.750680 -0.193807 3.809762 0.3194766E+03
51 3.729700 0.155852 3.762980 0.3193294E+03
52 1.096937 -1.952442 -2.405947 0.4231796E+00
53 -0.548123 -3.347823 -1.250888 0.4274799E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.707331 0.563600 -0.496986 0.9950976E-02 0.4213307E-01 0.1458370E-02 0.7529501E+00 -0.1480224E+01 0.8344016E-02 -0.6154765E-02 0.2189252E-02
56 -1.738842 -0.503751 0.576561 0.8737004E-02 0.3632501E-01 0.1082128E-02 0.7030911E+00 -0.1477326E+01 0.7118327E-02 -0.5155400E-02 0.1962926E-02
57 -0.576401 0.547954 -1.682787 0.9102465E-02 0.3857266E-01 0.1195429E-02 0.7089223E+00 -0.1453469E+01 0.7568152E-02 -0.5493139E-02 0.2075012E-02
59 -2.180504 -1.329600 -1.058247 0.2638333E-01 0.1081018E+00 0.1584688E-01 0.1490492E+01 -0.4076974E+01 0.2473050E-01 -0.2243555E-01 0.2294946E-02
60 -2.906117 -0.219707 -0.200961 0.5074315E-02 0.2101551E-01 0.4067534E-03 0.4913251E+00 -0.1599248E+01 0.3932812E-02 -0.2611746E-02 0.1321065E-02
62 0.011829 -2.954151 0.111949 0.4499148E-02 0.1849268E-01 0.3408270E-03 0.4569098E+00 -0.1872380E+01 0.3434175E-02 -0.2245181E-02 0.1188995E-02
63 -0.670241 -1.683474 0.530128 0.8190594E-02 0.3366192E-01 0.9054386E-03 0.6812920E+00 -0.1446914E+01 0.6565886E-02 -0.4716293E-02 0.1849593E-02
66 -1.813348 -1.727762 1.825346 0.1235486E-01 0.6204177E-01 0.2573384E-02 0.7333742E+00 -0.1255890E+01 0.1223612E-01 -0.8961800E-02 0.3274321E-02
68 0.480608 -0.744634 -1.769602 0.5525141E-02 0.2281675E-01 0.4877003E-03 0.5215130E+00 -0.1682504E+01 0.4298592E-02 -0.2892998E-02 0.1405594E-02
69 -0.160000 -0.353672 -2.999116 0.3303238E-02 0.1289716E-01 0.1582356E-03 0.3914583E+00 -0.1712281E+01 0.2359889E-02 -0.1495488E-02 0.8644009E-03
70 -0.297083 -1.110315 -2.556265 0.3867972E-02 0.1549993E-01 0.1723471E-03 0.4237296E+00 -0.1320586E+01 0.2856980E-02 -0.1838976E-02 0.1018004E-02
72 -0.570439 1.702425 -0.530048 0.8604046E-02 0.3532737E-01 0.9800251E-03 0.7047034E+00 -0.1426774E+01 0.6925200E-02 -0.5018557E-02 0.1906642E-02
74 -0.580363 -0.537390 1.714740 0.8112764E-02 0.3364973E-01 0.8779918E-03 0.6707792E+00 -0.1413526E+01 0.6548770E-02 -0.4685106E-02 0.1863663E-02
77 -0.112224 0.091267 2.947220 0.5149460E-02 0.2120478E-01 0.5509163E-03 0.4990173E+00 -0.5969184E+01 0.3975028E-02 -0.2648861E-02 0.1326167E-02
81 1.137315 2.097011 -1.218686 0.2478991E-01 0.9983138E-01 0.1426482E-01 0.1454803E+01 -0.6902608E+01 0.2269002E-01 -0.2042220E-01 0.2267822E-02
82 0.515542 1.692295 0.525635 0.8527661E-02 0.3567078E-01 0.9803901E-03 0.6876230E+00 -0.1408269E+01 0.6967133E-02 -0.5016569E-02 0.1950563E-02
84 0.149136 2.950136 -0.146639 0.5381782E-02 0.2233258E-01 0.5786151E-03 0.5099776E+00 -0.3270288E+01 0.4196644E-02 -0.2810142E-02 0.1386502E-02
85 -0.129076 2.963567 0.132356 0.5391066E-02 0.2215719E-01 0.5808935E-03 0.5154932E+00 -0.3714918E+01 0.4168776E-02 -0.2798255E-02 0.1370520E-02
88 -2.017012 2.008138 2.040089 0.1246326E-01 0.5853356E-01 0.2039416E-02 0.7887284E+00 -0.1162661E+01 0.1167922E-01 -0.8725054E-02 0.2954169E-02
95 1.226815 -2.139767 1.058972 0.2545296E-01 0.1010450E+00 0.1410835E-01 0.1501973E+01 -0.4557532E+01 0.2316446E-01 -0.2106766E-01 0.2096799E-02
97 0.369433 -1.739487 -0.684304 0.7379330E-02 0.3038178E-01 0.8842198E-03 0.6343976E+00 -0.1735688E+01 0.5866718E-02 -0.4137992E-02 0.1728726E-02
98 1.954654 -2.017474 2.023278 0.1262079E-01 0.5917896E-01 0.2155772E-02 0.7966300E+00 -0.1194818E+01 0.1182748E-01 -0.8860225E-02 0.2967258E-02
102 1.867441 -1.779935 -1.751516 0.1482536E-01 0.7031367E-01 0.3868801E-02 0.8768302E+00 -0.1426116E+01 0.1428783E-01 -0.1099723E-01 0.3290591E-02
105 2.095846 0.997552 -1.348893 0.2233687E-01 0.8665145E-01 0.9599579E-02 0.1408882E+01 -0.3060424E+01 0.1952864E-01 -0.1739443E-01 0.2134219E-02
106 2.961033 0.087576 -0.069033 0.5090090E-02 0.2089186E-01 0.5346155E-03 0.4967965E+00 -0.5293147E+01 0.3914435E-02 -0.2605905E-02 0.1308530E-02
107 1.664131 0.508901 0.557282 0.7812304E-02 0.3207597E-01 0.7960787E-03 0.6607926E+00 -0.1411896E+01 0.6229144E-02 -0.4439295E-02 0.1789849E-02
108 1.751836 1.761760 1.748771 0.1243556E-01 0.6242818E-01 0.2596251E-02 0.7367856E+00 -0.1248003E+01 0.1232120E-01 -0.9035364E-02 0.3285841E-02
109 2.030508 1.978755 -2.025672 0.1214319E-01 0.5732146E-01 0.2008221E-02 0.7712296E+00 -0.1186117E+01 0.1139558E-01 -0.8460789E-02 0.2934788E-02
116 -2.131301 1.060248 1.363559 0.2404386E-01 0.9350378E-01 0.1155344E-01 0.1476129E+01 -0.3455905E+01 0.2133495E-01 -0.1929395E-01 0.2040996E-02
117 -1.744678 1.761550 -1.739692 0.1163192E-01 0.5670164E-01 0.2188089E-02 0.7257213E+00 -0.1282490E+01 0.1116484E-01 -0.8154269E-02 0.3010571E-02
118 -1.276762 2.123051 1.115885 0.2638595E-01 0.1053166E+00 0.1543424E-01 0.1530162E+01 -0.4761894E+01 0.2426741E-01 -0.2220568E-01 0.2061738E-02
122 -0.242502 -2.224831 -1.067439 0.7512178E-02 0.3037648E-01 0.9570671E-03 0.6536603E+00 -0.1916877E+01 0.5890077E-02 -0.4186032E-02 0.1704044E-02
125 0.301108 -1.487789 -1.676064 0.5827764E-02 0.2360910E-01 0.6238480E-03 0.5508547E+00 -0.2387494E+01 0.4476732E-02 -0.3051190E-02 0.1425542E-02
128 1.669740 -0.543456 -0.560643 0.8052028E-02 0.3316232E-01 0.8588439E-03 0.6721667E+00 -0.1420993E+01 0.6455830E-02 -0.4621078E-02 0.1834752E-02
131 1.181048 -1.141525 2.109079 0.2366407E-01 0.9177940E-01 0.1155740E-01 0.1464481E+01 -0.4363544E+01 0.2089695E-01 -0.1884905E-01 0.2047902E-02
133 2.052644 -1.308641 1.062440 0.2422877E-01 0.9536254E-01 0.1252462E-01 0.1465956E+01 -0.4459210E+01 0.2171864E-01 -0.1959665E-01 0.2121992E-02
138 0.524989 0.494314 1.674703 0.8522699E-02 0.3577245E-01 0.9940869E-03 0.6850038E+00 -0.1416530E+01 0.6983086E-02 -0.5023060E-02 0.1960026E-02
162 1.276113 1.061080 -2.115244 0.2328536E-01 0.9344111E-01 0.1264242E-01 0.1400275E+01 -0.9045908E+01 0.2102532E-01 -0.1869037E-01 0.2334956E-02
172 -1.328292 1.061157 2.143523 0.2420947E-01 0.9491712E-01 0.1188139E-01 0.1470881E+01 -0.3446247E+01 0.2163668E-01 -0.1954407E-01 0.2092602E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -3.241937 3.148239 -0.052660 0.2418109E+00 0.8833635E+00 0.3144791E+01 0.7321499E+01 0.8849061E-02 0.4167083E+00 -0.6125757E+00 -0.1958674E+00
58 -3.011114 1.964284 0.885524 0.1469074E+00 0.5754401E+00 0.1147597E+01 0.4898007E+01 0.3471766E-01 0.2133446E+00 -0.2828291E+00 -0.6948456E-01
61 -2.015203 -3.079400 -0.699303 0.1447044E+00 0.5369389E+00 0.1056881E+01 0.5118677E+01 0.1261513E+00 0.2040072E+00 -0.2737796E+00 -0.6977246E-01
65 -1.782094 -1.668118 -0.485987 0.3823375E-01 0.1550188E+00 0.5620614E-01 0.1928888E+01 0.3615204E-01 0.3829537E-01 -0.3783605E-01 0.4593192E-03
67 -0.189885 -1.331672 -3.357032 0.6025325E-02 0.2387502E-01 0.1063436E-02 0.5758424E+00 0.7978671E-01 0.4552013E-02 -0.3135272E-02 0.1416741E-02
71 0.249524 -1.171408 -1.875499 0.6015600E-02 0.2442852E-01 0.8891391E-03 0.5612818E+00 0.8709754E+00 0.4642724E-02 -0.3178317E-02 0.1464407E-02
76 -0.458004 -0.357727 -0.387772 0.2087479E+00 0.7841562E+00 0.2577564E+01 0.6455263E+01 0.3274968E-01 0.3416067E+00 -0.4871743E+00 -0.1455676E+00
78 0.822581 1.962834 -2.946219 0.1083848E+00 0.4236225E+00 0.5772461E+00 0.4007880E+01 0.2888818E-01 0.1413466E+00 -0.1767875E+00 -0.3544096E-01
79 0.444077 1.678659 -1.666852 0.4044695E-01 0.1642191E+00 0.6401848E-01 0.1999859E+01 0.1653374E-01 0.4105380E-01 -0.4105283E-01 0.9682162E-06
83 0.559668 1.802599 2.760531 0.1456393E+00 0.6134337E+00 0.1199368E+01 0.4528729E+01 0.1188204E-01 0.2179921E+00 -0.2826257E+00 -0.6463365E-01
86 0.567407 2.783206 1.790405 0.1388895E+00 0.5820386E+00 0.1080711E+01 0.4410054E+01 0.1015988E-01 0.2039573E+00 -0.2624050E+00 -0.5844768E-01
87 -0.002458 2.961189 0.005849 0.5406132E-02 0.2187117E-01 0.6535409E-03 0.5246692E+00 0.4331291E+01 0.4123325E-02 -0.2778858E-02 0.1344467E-02
89 0.065302 3.195911 3.182163 0.2445001E+00 0.8926094E+00 0.3221186E+01 0.7380463E+01 0.3212577E-02 0.4232628E+00 -0.6233733E+00 -0.2001105E+00
90 -0.083474 3.174053 -3.152472 0.2341715E+00 0.8432974E+00 0.2906344E+01 0.7269800E+01 0.8015671E-03 0.3959914E+00 -0.5811584E+00 -0.1851670E+00
91 0.816650 -2.987773 1.987964 0.1575690E+00 0.6249002E+00 0.1342296E+01 0.5068977E+01 0.5197388E-01 0.2361336E+00 -0.3160421E+00 -0.7990852E-01
92 1.134795 -2.303486 -1.999755 0.5206450E-01 0.1307475E+00 0.1125403E+00 0.3826037E+01 0.1322392E-01 0.4263479E-01 -0.5258270E-01 -0.9947909E-02
93 2.888657 -1.997226 0.791565 0.1037844E+00 0.4162862E+00 0.5409575E+00 0.3794090E+01 0.3835062E-02 0.1351905E+00 -0.1663095E+00 -0.3111896E-01
99 1.739351 -2.824447 -0.643034 0.2015966E+00 0.7857256E+00 0.2242253E+01 0.6078750E+01 0.4339300E-02 0.3299638E+00 -0.4634962E+00 -0.1335324E+00
100 1.914161 -2.983761 0.796857 0.1220182E+00 0.4819119E+00 0.7702023E+00 0.4292268E+01 0.1484079E-01 0.1665059E+00 -0.2125339E+00 -0.4602797E-01
103 1.603656 -1.717474 0.415969 0.3997821E-01 0.1549820E+00 0.5742648E-01 0.2078281E+01 0.1156002E-01 0.3925100E-01 -0.3975651E-01 -0.5055074E-03
110 2.785602 1.788173 0.593328 0.1474404E+00 0.6237652E+00 0.1240772E+01 0.4545894E+01 0.1163399E-01 0.2221096E+00 -0.2882780E+00 -0.6616834E-01
111 2.807051 -0.564789 -1.836428 0.1175563E+00 0.4781774E+00 0.7175304E+00 0.4065375E+01 0.1381922E-01 0.1606950E+00 -0.2018456E+00 -0.4115064E-01
112 1.690121 0.486015 -1.727238 0.3153221E-01 0.1279368E+00 0.3513614E-01 0.1695151E+01 0.3353330E-01 0.3035914E-01 -0.2873408E-01 0.1625057E-02
113 -0.628139 -2.780278 1.859396 0.1582604E+00 0.6682261E+00 0.1440858E+01 0.4775036E+01 0.2611385E-01 0.2443212E+00 -0.3215858E+00 -0.7726464E-01
114 -2.981342 0.845159 2.046383 0.1257455E+00 0.4999913E+00 0.8107207E+00 0.4349821E+01 0.4674301E-01 0.1739516E+00 -0.2229054E+00 -0.4895376E-01
115 -2.796674 1.777244 -0.547158 0.1900418E+00 0.7802197E+00 0.2069201E+01 0.5548106E+01 0.1937160E-01 0.3104008E+00 -0.4257467E+00 -0.1153459E+00
119 -1.981499 0.845291 3.017305 0.1293418E+00 0.5087517E+00 0.8546847E+00 0.4480628E+01 0.4483350E-01 0.1797722E+00 -0.2323566E+00 -0.5258431E-01
121 -1.718455 1.666923 0.502279 0.4257828E-01 0.1669904E+00 0.6714614E-01 0.2142406E+01 0.2357710E-01 0.4273845E-01 -0.4372930E-01 -0.9908530E-03
123 -0.589890 -1.812194 2.815409 0.1287642E+00 0.5344890E+00 0.9077422E+00 0.4233175E+01 0.1363129E-01 0.1833559E+00 -0.2330896E+00 -0.4973365E-01
124 0.090322 -1.940309 -1.025439 0.8049881E-02 0.3164528E-01 0.1627317E-02 0.7040767E+00 0.5329938E+00 0.6202577E-02 -0.4493833E-02 0.1708744E-02
126 0.442788 -1.716680 1.673917 0.4073489E-01 0.1598339E+00 0.6048572E-01 0.2079164E+01 0.1764679E-01 0.4048567E-01 -0.4101288E-01 -0.5272094E-03
127 0.801767 -1.976404 2.993778 0.1398825E+00 0.5605095E+00 0.1046795E+01 0.4634138E+01 0.3022932E-01 0.2016465E+00 -0.2631656E+00 -0.6151913E-01
129 1.152094 -1.797293 -2.562030 0.3003944E+00 -0.1474520E+01 0.4971657E+01 -0.6296739E+01 0.4142184E-02 0.1411078E+00 -0.6508456E+00 -0.5097378E+00
132 1.923505 -0.631679 -2.843169 0.1494608E+00 0.5649605E+00 0.1150633E+01 0.5134211E+01 0.1167616E+00 0.2150195E+00 -0.2887989E+00 -0.7377940E-01
134 1.938615 -0.852836 2.993384 0.1447464E+00 0.5753808E+00 0.1122981E+01 0.4779004E+01 0.2931557E-01 0.2104696E+00 -0.2770940E+00 -0.6662439E-01
135 1.647643 -0.531625 1.673184 0.3570782E-01 0.1374769E+00 0.4278448E-01 0.1940837E+01 0.3971708E-01 0.3403032E-01 -0.3369142E-01 0.3388987E-03
137 2.995028 0.820558 -1.991155 0.1227418E+00 0.4936515E+00 0.7805381E+00 0.4231689E+01 0.2501466E-01 0.1693161E+00 -0.2152193E+00 -0.4590320E-01
139 2.989580 1.947590 -0.819613 0.1512058E+00 0.6022089E+00 0.1236554E+01 0.4910738E+01 0.3809803E-01 0.2235886E+00 -0.2966249E+00 -0.7303635E-01
140 -3.021892 -2.004279 -0.844245 0.1457198E+00 0.5762968E+00 0.1120390E+01 0.4825007E+01 0.7186731E-01 0.2119093E+00 -0.2797444E+00 -0.6783510E-01
141 -2.958144 -0.938194 -2.037457 0.1306751E+00 0.5084549E+00 0.8912256E+00 0.4560530E+01 0.2581182E-01 0.1813601E+00 -0.2356066E+00 -0.5424642E-01
142 -2.824058 -1.796447 0.593839 0.1270895E+00 0.5273090E+00 0.8664414E+00 0.4198208E+01 0.1524904E-01 0.1801245E+00 -0.2284218E+00 -0.4829728E-01
143 -2.058621 -0.906264 -3.211612 0.2346671E+00 0.9024436E+00 0.3065722E+01 0.6817317E+01 0.1751469E-01 0.4067508E+00 -0.5878906E+00 -0.1811399E+00
144 -1.702050 -0.542699 -1.744772 0.5029321E-01 0.2029262E+00 0.1058363E+00 0.2326970E+01 0.1040687E-01 0.5349616E-01 -0.5626077E-01 -0.2764614E-02
145 -1.824081 -0.570782 2.838127 0.1442437E+00 0.6083732E+00 0.1157459E+01 0.4493704E+01 0.2768176E-01 0.2153059E+00 -0.2785185E+00 -0.6321261E-01
148 -0.590174 1.805990 -2.751927 0.1443652E+00 0.6198120E+00 0.1179316E+01 0.4416967E+01 0.2744240E-01 0.2173724E+00 -0.2797918E+00 -0.6241940E-01
149 -0.500293 1.693817 1.690097 0.4364813E-01 0.1736743E+00 0.7257589E-01 0.2146942E+01 0.2237493E-01 0.4448191E-01 -0.4554524E-01 -0.1063336E-02
150 -0.847471 1.988798 2.990150 0.1437901E+00 0.5692891E+00 0.1102408E+01 0.4777075E+01 0.3689975E-01 0.2081956E+00 -0.2740689E+00 -0.6587329E-01
151 -0.594155 2.798323 -1.773841 0.1482501E+00 0.6163828E+00 0.1210470E+01 0.4642527E+01 0.2696971E-01 0.2219627E+00 -0.2898297E+00 -0.6786700E-01
152 -0.845107 2.976307 1.974099 0.1539890E+00 0.6087134E+00 0.1274707E+01 0.5008217E+01 0.4095517E-01 0.2284759E+00 -0.3047735E+00 -0.7629759E-01
153 0.304643 0.349024 -0.381150 0.2000768E+00 0.6930867E+00 0.2200721E+01 0.6804873E+01 0.5436908E-02 0.3120297E+00 -0.4507878E+00 -0.1387581E+00
154 0.831259 2.946516 -1.965112 0.1295000E+00 0.5148742E+00 0.8673478E+00 0.4436377E+01 0.4785439E-01 0.1809864E+00 -0.2332542E+00 -0.5226781E-01
155 1.792040 0.548057 2.766106 0.1340072E+00 0.5640296E+00 0.1000224E+01 0.4287375E+01 0.1112285E-01 0.1947635E+00 -0.2485197E+00 -0.5375614E-01
156 2.007292 0.822734 -3.004605 0.1521959E+00 0.5994175E+00 0.1226726E+01 0.4987569E+01 0.6325049E-01 0.2244711E+00 -0.2990878E+00 -0.7461671E-01
157 3.203144 3.167704 0.070100 0.2456269E+00 0.8896309E+00 0.3235086E+01 0.7462137E+01 0.1495065E-02 0.4248780E+00 -0.6273482E+00 -0.2024702E+00
158 -1.889884 -2.763096 0.623172 0.1175946E+00 0.4901123E+00 0.7394158E+00 0.3968529E+01 0.1676047E-01 0.1627281E+00 -0.2029281E+00 -0.4020002E-01
159 0.012726 -3.249802 -1.224059 0.4172703E-01 0.1177201E+00 0.7545557E-01 0.2938494E+01 0.4246158E-02 0.3403335E-01 -0.3863667E-01 -0.4603320E-02
160 -0.765328 -3.400974 -1.252120 0.3072779E+00 -0.1571959E+01 0.5295551E+01 -0.6133723E+01 0.2437620E-02 0.1397552E+00 -0.6725002E+00 -0.5327450E+00
161 -0.411701 0.361318 0.354536 0.1957555E+00 0.6566401E+00 0.2036152E+01 0.6925891E+01 0.5801771E-02 0.2989324E+00 -0.4337049E+00 -0.1347724E+00
163 1.671429 1.664433 -0.483476 0.3850019E-01 0.1490770E+00 0.5202808E-01 0.2029118E+01 0.1152660E-01 0.3745011E-01 -0.3763098E-01 -0.1808679E-03
164 1.996653 2.941865 -0.843930 0.1429997E+00 0.5666387E+00 0.1091188E+01 0.4755527E+01 0.3175641E-01 0.2067175E+00 -0.2717754E+00 -0.6505783E-01
165 1.808910 2.768059 0.569961 0.1443927E+00 0.6090819E+00 0.1179974E+01 0.4496206E+01 0.1120438E-01 0.2156202E+00 -0.2789699E+00 -0.6334974E-01
166 -3.290859 -3.142156 0.088400 0.2351469E+00 0.8487736E+00 0.2939136E+01 0.7273106E+01 0.1763193E-02 0.3986798E+00 -0.5851662E+00 -0.1864864E+00
167 -1.828948 2.777958 -0.552982 0.1247106E+00 0.5166647E+00 0.8467499E+00 0.4151865E+01 0.1191559E-01 0.1754909E+00 -0.2218155E+00 -0.4632469E-01
168 -1.997081 2.945096 0.845239 0.1222396E+00 0.4896820E+00 0.7761304E+00 0.4236940E+01 0.1416783E-01 0.1680617E+00 -0.2137029E+00 -0.4564122E-01
169 2.753126 -1.813626 -0.623695 0.1536676E+00 0.6315359E+00 0.1318488E+01 0.4810450E+01 0.1684853E-01 0.2318381E+00 -0.3057923E+00 -0.7395417E-01
170 3.251842 -0.014976 -3.229939 0.2336054E+00 0.8259606E+00 0.2850267E+01 0.7392512E+01 0.1524701E-02 0.3920736E+00 -0.5776570E+00 -0.1855834E+00
171 3.180730 0.017064 3.202944 0.2453627E+00 0.8836149E+00 0.3211972E+01 0.7499481E+01 0.4630180E-02 0.4233797E+00 -0.6258556E+00 -0.2024759E+00
173 -2.792692 -0.558943 1.859804 0.1362457E+00 0.5643841E+00 0.1006509E+01 0.4404632E+01 0.1322438E-01 0.1976434E+00 -0.2541907E+00 -0.5654733E-01
174 -3.194681 0.033979 -3.188561 0.2358244E+00 0.8725663E+00 0.3014975E+01 0.7108795E+01 0.2204152E-01 0.4038817E+00 -0.5896218E+00 -0.1857401E+00
175 -0.071042 -3.214414 3.209508 0.2453767E+00 0.8912982E+00 0.3234077E+01 0.7435537E+01 0.2210214E-02 0.4246864E+00 -0.6265483E+00 -0.2018619E+00
176 2.937611 -0.871502 1.984935 0.1704827E+00 0.6738383E+00 0.1587647E+01 0.5360329E+01 0.5011445E-01 0.2628062E+00 -0.3571528E+00 -0.9434661E-01
177 -3.191142 -0.061881 3.249455 0.2348587E+00 0.8372316E+00 0.2903559E+01 0.7358322E+01 0.2406380E-03 0.3962311E+00 -0.5831543E+00 -0.1869232E+00
178 2.776424 0.550564 1.820096 0.1386850E+00 0.5832872E+00 0.1082835E+01 0.4389817E+01 0.1224565E-01 0.2039030E+00 -0.2619843E+00 -0.5808123E-01
179 0.288735 -0.387339 0.334226 0.1967767E+00 0.6597671E+00 0.2065081E+01 0.6953105E+01 0.2420848E-02 0.3011041E+00 -0.4372664E+00 -0.1361623E+00
180 3.114280 -3.223010 -0.136765 0.2402351E+00 0.8746357E+00 0.3095115E+01 0.7314424E+01 0.8767125E-02 0.4123333E+00 -0.6060076E+00 -0.1936744E+00
181 -2.733685 0.495389 -1.837567 0.7747563E-01 0.3270776E+00 0.2995400E+00 0.2966454E+01 0.7288377E-02 0.9494045E-01 -0.1081115E+00 -0.1317105E-01
182 -1.769593 0.497753 -2.829161 0.1315745E+00 0.5474850E+00 0.9637689E+00 0.4284107E+01 0.1499420E-01 0.1889760E+00 -0.2410808E+00 -0.5210476E-01
183 -1.702374 0.493793 1.731280 0.3609479E-01 0.1465656E+00 0.4860658E-01 0.1853484E+01 0.1027451E-01 0.3574663E-01 -0.3485187E-01 0.8947609E-03

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 -1.152954 -1.096683 1.148786 0.4822153E-02 0.1975839E-01 0.1428340E-03 0.4800244E+00 -0.1975311E+00 0.3688252E-02 -0.2436908E-02 0.1251344E-02
73 -0.018800 -0.026862 2.339480 0.4376966E-02 0.1819041E-01 0.1513137E-03 0.4436691E+00 -0.2868827E+00 0.3368007E-02 -0.2188412E-02 0.1179596E-02
75 -0.065335 -0.277765 -2.528306 0.3146274E-02 0.1252786E-01 0.9618072E-04 0.3715899E+00 -0.8110462E+00 0.2281944E-02 -0.1431924E-02 0.8500206E-03
80 -0.013212 2.334484 0.004968 0.4524515E-02 0.1882244E-01 0.1610345E-03 0.4531313E+00 -0.3306778E+00 0.3492450E-02 -0.2279290E-02 0.1213160E-02
94 -0.137746 -2.380463 -0.064186 0.3890862E-02 0.1599705E-01 0.1094152E-03 0.4146194E+00 -0.2350466E+00 0.2942537E-02 -0.1885811E-02 0.1056725E-02
96 0.965581 -1.105461 -1.242195 0.4248918E-02 0.1748499E-01 0.1368939E-03 0.4392836E+00 -0.4346402E+00 0.3234201E-02 -0.2097155E-02 0.1137046E-02
101 -1.123319 1.145300 -1.124550 0.5162724E-02 0.2119466E-01 0.1614212E-03 0.5014006E+00 -0.2347217E+00 0.3975236E-02 -0.2651806E-02 0.1323429E-02
104 1.830177 1.782959 -1.835398 0.1167022E-01 0.5308268E-01 0.1066459E-02 0.7794568E+00 -0.5771392E+00 0.1057110E-01 -0.7871529E-02 0.2699571E-02
120 -1.862099 1.836272 1.877964 0.1217970E-01 0.5546484E-01 0.1220388E-02 0.8010440E+00 -0.6778113E+00 0.1109538E-01 -0.8324551E-02 0.2770829E-02
130 1.771599 -1.834417 1.824816 0.1218373E-01 0.5534290E-01 0.1192591E-02 0.8032521E+00 -0.5664360E+00 0.1107608E-01 -0.8316434E-02 0.2759646E-02
136 2.302456 -0.008671 0.015832 0.4188104E-02 0.1730802E-01 0.1324825E-03 0.4332395E+00 -0.3203449E+00 0.3197109E-02 -0.2067212E-02 0.1129897E-02
146 -2.394967 0.010007 0.058483 0.4707026E-02 0.1960723E-01 0.1965280E-03 0.4646308E+00 -0.4465878E+00 0.3647460E-02 -0.2393112E-02 0.1254347E-02
147 1.099577 1.075760 1.083477 0.4729479E-02 0.1952540E-01 0.1378449E-03 0.4702934E+00 -0.1424461E+00 0.3636844E-02 -0.2392338E-02 0.1244505E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 126 1 13 2.456820 2.457929 29
2 123 1 24 1.974069 1.974470 26
3 113 1 26 1.890975 1.891484 26
4 127 1 33 1.949156 1.949790 28
5 91 1 39 1.903103 1.903696 24
6 175 1 41 1.735229 1.735232 20
7 179 2 13 1.570886 1.570927 21
8 76 2 14 1.542616 1.542730 21
9 153 2 15 1.563213 1.563258 21
10 161 2 16 1.572852 1.572864 22
11 79 3 15 2.440300 2.441417 27
12 148 3 23 1.900686 1.901227 25
13 151 3 25 1.893730 1.894332 25
14 78 3 34 2.031514 2.032252 24
15 154 3 40 1.957514 1.958342 23
16 90 3 43 1.726051 1.726065 22
17 149 4 16 2.425403 2.426619 27
18 83 4 22 1.924611 1.925069 27
19 86 4 27 1.942966 1.943384 26
20 150 4 35 1.939996 1.940572 25
21 152 4 38 1.913830 1.914368 23
22 89 4 44 1.736557 1.736563 24
23 103 5 13 2.466382 2.467376 29
24 169 5 18 1.905391 1.905845 25
25 99 5 28 1.809194 1.809334 23
26 93 5 29 2.070418 2.070964 25
27 100 5 39 2.004313 2.004941 24
28 180 5 45 1.743441 1.743459 23
29 163 6 15 2.481628 2.482805 29
30 110 6 20 1.918540 1.918978 26
31 165 6 27 1.927562 1.928021 27
32 139 6 31 1.919523 1.920152 26
33 164 6 40 1.942593 1.943193 26
34 157 6 46 1.734935 1.734937 20
35 121 7 16 2.440255 2.441254 27
36 115 7 19 1.824314 1.824665 23
37 167 7 25 1.986082 1.986450 25
38 58 7 32 1.931928 1.932429 23
39 168 7 38 2.005083 2.005698 25
40 55 7 47 1.740817 1.740828 21
41 65 8 14 2.460078 2.461561 31
42 142 8 17 1.954946 1.955702 23
43 158 8 26 1.986229 1.986833 23
44 140 8 30 1.909242 1.910081 25
45 61 8 37 1.921723 1.923168 23
46 166 8 48 1.724054 1.724076 22
47 144 9 14 2.356691 2.358267 27
48 181 9 19 2.178380 2.178736 26
49 182 9 23 1.962013 1.962491 25
50 141 9 30 1.977141 1.977731 23
51 143 9 36 1.751466 1.751481 22
52 174 9 49 1.750338 1.750357 22
53 183 10 16 2.489619 2.490591 29
54 173 10 17 1.928663 1.929280 23
55 145 10 24 1.903432 1.904032 25
56 114 10 32 1.969382 1.970234 25
57 119 10 35 1.958736 1.959534 25
58 177 10 50 1.725055 1.725067 21
59 135 11 13 2.516222 2.517265 29
60 178 11 20 1.942681 1.943071 23
61 155 11 22 1.957489 1.957883 23
62 176 11 29 1.873278 1.873771 23
63 134 11 33 1.935878 1.936427 23
64 171 11 51 1.735447 1.735451 22
65 112 12 15 2.544424 2.545354 29
66 111 12 18 1.988814 1.989549 26
67 132 12 21 1.906188 1.907695 23
68 137 12 31 1.977690 1.978532 25
69 156 12 34 1.892966 1.893647 23
70 170 12 42 1.727290 1.727301 21
71 71 14 21 3.241715 3.297294 35
72 124 14 28 3.079492 3.081582 33
73 67 21 36 3.114470 3.117578 35
74 129 21 52 1.013929 1.014028 18
75 87 25 27 3.259473 3.265207 35
76 92 28 52 1.645041 1.648873 23
77 159 28 53 1.718857 1.719523 23
78 160 37 53 1.008436 1.008570 21

Timing

Factor
Cpu 58081.27
System 457.78
Elapsed 59580.71


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