GENERAL INFO

Title: /PMoW P01Mo04W07O39-0H-iso-201651
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115189
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo4O39PW7
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: -7
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 0.74
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -359.9917 eV
Kinetic Energy 401.5245 eV
Coulomb (Steric+OrbInt) Energy -50.3440 eV
XC Energy -385.0924 eV
Solvation -58.4903 eV
Total Bonding Energy -452.3940 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000072495
Orthogonalized Fragments: 0.00046456257704
SCF: 0.00028539459210

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
0.28775538 2.48492529 2.50336513 3.53899616

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.66850661 2.50575533 -2.60106896 16.31578083 -0.74177054 4.35272578

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.638726 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.108 41.350 226.470 316.928
Internal Energy (kcal.mol-1): 0.889 0.889 120.108 121.885
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 211.999 217.961
G (kJ.mol-1 // kcal.mol-1) -43532.3 // -10404.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.097949 0.000306 3.528362
W 0.113435 0.008807 -3.545208
W 2.506893 -1.858079 1.822672
W 2.594399 1.756581 -1.866058
W -2.556828 1.836496 -1.703027
W -2.484199 -2.041726 -1.699925
W 2.530870 -1.850375 -1.858562
P -0.090591 -0.091324 -0.012031
Mo -0.103172 3.626336 0.008913
Mo -2.537609 -2.079676 1.717722
Mo -2.587039 1.840251 1.746276
Mo 2.602259 1.766629 1.890462
O 0.832150 -0.114431 1.258392
O -1.030143 -1.324978 -0.027967
O 0.855151 -0.090504 -1.270808
O -0.917144 1.243771 -0.010484
O -3.067808 0.105065 1.643016
O 3.056988 -1.592332 -0.007793
O -3.023228 0.075917 -1.596479
O 3.091919 1.769140 -0.004489
O 1.426375 -3.168877 -1.529869
O 1.177548 2.977672 1.303720
O -1.149045 -1.300406 -2.930359
O -1.144581 1.367088 2.962972
O -1.146907 1.344276 -2.957256
O -1.180517 -1.282820 2.924024
O 1.170088 2.954621 -1.310051
O 1.409137 -3.183552 1.509594
O 3.389063 0.112686 2.101866
O -3.449048 -2.147422 0.007134
O 3.398820 0.103580 -2.108093
O -3.394604 2.258640 0.001253
O 1.467227 1.385226 3.437160
O 1.547646 -1.285278 -3.479591
O -1.460546 3.497216 1.333021
O -1.794302 -3.655395 -1.635964
O -1.815849 -3.667725 1.682817
O -1.460915 3.475984 -1.350974
O 1.537116 -1.284306 3.454390
O 1.480459 1.383774 -3.437931
O -0.194314 -0.005119 5.250257
O 3.929314 -2.663311 -2.548773
O -0.190775 0.006771 -5.264501
O 0.228468 5.335931 -0.011376
O 3.910680 -2.654837 2.520995
O 3.757060 2.867170 -2.552148
O -3.744839 2.521882 -2.794439
O -3.889010 -2.300357 2.808711
O -3.847191 -2.286823 -2.788326
O -3.754355 2.559548 2.824505
O 3.762745 2.873088 2.564249

Total CPs

Type CP Number
3,-3 51
3,+3 12
3,-1 73
3,+1 35

CP type: (3,-3) Atom

CP # x y z rho
1 0.097949 0.000306 3.528362 0.4361414E+07
2 0.113435 0.008807 -3.545208 0.4361414E+07
3 2.506893 -1.858079 1.822672 0.4361415E+07
4 2.594399 1.756581 -1.866058 0.4361415E+07
5 -2.556828 1.836496 -1.703027 0.4361414E+07
6 -2.484199 -2.041726 -1.699925 0.4361415E+07
7 2.530870 -1.850375 -1.858562 0.4361415E+07
8 -0.090591 -0.091324 -0.012031 0.2439571E+04
9 -0.103172 3.626336 0.008913 0.1240651E+06
10 -2.537609 -2.079676 1.717722 0.1240649E+06
11 -2.587039 1.840251 1.746276 0.1240650E+06
12 2.602259 1.766629 1.890462 0.1240650E+06
13 0.832150 -0.114431 1.258392 0.3187857E+03
14 -1.030143 -1.324978 -0.027967 0.3187769E+03
15 0.855151 -0.090504 -1.270808 0.3187889E+03
16 -0.917144 1.243771 -0.010484 0.3187862E+03
17 -3.067808 0.105065 1.643016 0.3191825E+03
18 3.056988 -1.592332 -0.007793 0.3188126E+03
19 -3.023228 0.075917 -1.596479 0.3190084E+03
20 3.091919 1.769140 -0.004489 0.3189135E+03
21 1.426375 -3.168877 -1.529869 0.3193199E+03
22 1.177548 2.977672 1.303720 0.3190037E+03
23 -1.149045 -1.300406 -2.930359 0.3188300E+03
24 -1.144581 1.367088 2.962972 0.3189278E+03
25 -1.146907 1.344276 -2.957256 0.3188612E+03
26 -1.180517 -1.282820 2.924024 0.3188954E+03
27 1.170088 2.954621 -1.310051 0.3189396E+03
28 1.409137 -3.183552 1.509594 0.3193225E+03
29 3.389063 0.112686 2.101866 0.3191195E+03
30 -3.449048 -2.147422 0.007134 0.3189540E+03
31 3.398820 0.103580 -2.108093 0.3190048E+03
32 -3.394604 2.258640 0.001253 0.3189824E+03
33 1.467227 1.385226 3.437160 0.3189811E+03
34 1.547646 -1.285278 -3.479591 0.3189103E+03
35 -1.460546 3.497216 1.333021 0.3190752E+03
36 -1.794302 -3.655395 -1.635964 0.3192649E+03
37 -1.815849 -3.667725 1.682817 0.3194125E+03
38 -1.460915 3.475984 -1.350974 0.3190114E+03
39 1.537116 -1.284306 3.454390 0.3189181E+03
40 1.480459 1.383774 -3.437931 0.3189182E+03
41 -0.194314 -0.005119 5.250257 0.3192818E+03
42 3.929314 -2.663311 -2.548773 0.3192226E+03
43 -0.190775 0.006771 -5.264501 0.3192803E+03
44 0.228468 5.335931 -0.011376 0.3193833E+03
45 3.910680 -2.654837 2.520995 0.3192248E+03
46 3.757060 2.867170 -2.552148 0.3192639E+03
47 -3.744839 2.521882 -2.794439 0.3192512E+03
48 -3.889010 -2.300357 2.808711 0.3193611E+03
49 -3.847191 -2.286823 -2.788326 0.3192216E+03
50 -3.754355 2.559548 2.824505 0.3193782E+03
51 3.762745 2.873088 2.564249 0.3193940E+03

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 1.135284 1.488011 0.024890 0.3990953E-02 0.1606733E-01 0.9616884E-04 0.4306560E+00 -0.1348922E+00 0.2966201E-02 -0.1915569E-02 0.1050632E-02
62 -2.415055 -0.071923 0.040839 0.4691344E-02 0.1948711E-01 0.1939095E-03 0.4649016E+00 -0.7248206E+00 0.3625335E-02 -0.2378892E-02 0.1246443E-02
63 -1.197309 -0.001887 1.554800 0.4884058E-02 0.2010519E-01 0.1482334E-03 0.4818809E+00 -0.3638064E+00 0.3754544E-02 -0.2482791E-02 0.1271753E-02
67 0.029963 1.618513 -1.624590 0.4359090E-02 0.1817199E-01 0.1447944E-03 0.4410999E+00 -0.3297623E+00 0.3362651E-02 -0.2182305E-02 0.1180347E-02
70 0.036798 1.620081 1.612169 0.4142217E-02 0.1708836E-01 0.1260106E-03 0.4308249E+00 -0.3522124E+00 0.3154815E-02 -0.2037538E-02 0.1117277E-02
78 2.328312 0.089711 0.022733 0.3672626E-02 0.1515646E-01 0.9932977E-04 0.3974751E+00 -0.2947767E+00 0.2777089E-02 -0.1765064E-02 0.1012025E-02
89 1.830904 0.027450 2.513835 0.1140070E-01 0.5162923E-01 0.1001247E-02 0.7707912E+00 -0.4443380E+00 0.1026301E-01 -0.7618716E-02 0.2644296E-02
102 -1.148410 -0.004119 -1.589618 0.5275594E-02 0.2193479E-01 0.1715868E-03 0.5022640E+00 -0.2644349E+00 0.4114842E-02 -0.2745987E-02 0.1368855E-02
110 -0.173654 -2.301032 -1.494971 0.2725066E-02 0.1089254E-01 0.7298615E-04 0.3363403E+00 -0.5624752E+00 0.1968074E-02 -0.1213012E-02 0.7550619E-03
113 1.844035 0.012102 -2.542611 0.1171115E-01 0.5325317E-01 0.1082336E-02 0.7815084E+00 -0.4979278E+00 0.1060960E-01 -0.7905914E-02 0.2703689E-02
128 -1.798179 2.593972 0.017587 0.1167853E-01 0.5237956E-01 0.1010107E-02 0.7908572E+00 -0.5007242E+00 0.1045596E-01 -0.7817026E-02 0.2638932E-02
137 -0.223610 -2.327133 1.475400 0.2497370E-02 0.1002822E-01 0.5825564E-04 0.3158837E+00 -0.4979953E+00 0.1803360E-02 -0.1099665E-02 0.7036956E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.723796 1.514172 0.853078 0.3547825E-01 0.1425018E+00 0.4639292E-01 0.1852379E+01 0.1087723E-01 0.3474894E-01 -0.3387243E-01 0.8765096E-03
54 -1.703337 1.508422 -0.840913 0.4343361E-01 0.1698322E+00 0.7048374E-01 0.2177558E+01 0.2330705E-01 0.4371450E-01 -0.4497096E-01 -0.1256462E-02
55 -1.721399 -1.640823 -0.848370 0.5405310E-01 0.2172323E+00 0.1244150E+00 0.2451262E+01 0.1006671E-01 0.5839260E-01 -0.6247713E-01 -0.4084530E-02
68 -2.827526 0.912836 1.687648 0.1888253E+00 0.7589000E+00 0.1982400E+01 0.5643246E+01 0.3084632E-01 0.3049275E+00 -0.4201299E+00 -0.1152025E+00
69 -0.502274 2.393113 -0.001922 0.3325086E-01 0.1359304E+00 0.4045873E-01 0.1743016E+01 0.1293007E-01 0.3252710E-01 -0.3107160E-01 0.1455498E-02
72 -0.179631 -3.375084 -1.578461 0.4463727E-02 0.1704518E-01 0.5371851E-03 0.4892237E+00 0.1428437E+00 0.3188318E-02 -0.2115341E-02 0.1072977E-02
73 0.573482 3.266772 0.682557 0.1347792E+00 0.5572219E+00 0.9832742E+00 0.4381503E+01 0.1890151E-01 0.1945982E+00 -0.2498909E+00 -0.5529274E-01
74 1.498918 -3.085128 -0.010375 0.7278763E-02 0.2993782E-01 0.1491812E-02 0.6292485E+00 0.7233605E+00 0.5774568E-02 -0.4064680E-02 0.1709888E-02
77 1.912473 -2.573329 1.654320 0.2362265E+00 0.9060952E+00 0.3112271E+01 0.6865207E+01 0.1353545E-01 0.4102047E+00 -0.5938855E+00 -0.1836809E+00
79 2.002304 -1.535856 -2.706081 0.1306633E+00 0.5066755E+00 0.8821322E+00 0.4575856E+01 0.2337131E-01 0.1810490E+00 -0.2354292E+00 -0.5438014E-01
82 -0.203449 -3.393486 1.591870 0.4275266E-02 0.1645405E-01 0.5018366E-03 0.4716416E+00 0.1234417E+00 0.3065693E-02 -0.2017873E-02 0.1047820E-02
83 1.985501 -1.538919 2.675529 0.1291633E+00 0.5019674E+00 0.8624341E+00 0.4530747E+01 0.2316714E-01 0.1784232E+00 -0.2313546E+00 -0.5293136E-01
84 1.660855 -0.955410 -1.535774 0.3674130E-01 0.1398587E+00 0.4637840E-01 0.2000696E+01 0.3524058E-01 0.3496874E-01 -0.3497279E-01 -0.4055082E-05
90 1.695651 0.811689 -1.549849 0.2922337E-01 0.1089454E+00 0.2508955E-01 0.1753698E+01 0.6951407E-01 0.2611829E-01 -0.2500023E-01 0.1118064E-02
91 1.991784 1.547850 -2.687726 0.1355754E+00 0.5366573E+00 0.9670083E+00 0.4594281E+01 0.2454447E-01 0.1921743E+00 -0.2501843E+00 -0.5800999E-01
93 3.264983 -2.288444 2.200271 0.2307022E+00 0.8425043E+00 0.2848492E+01 0.7097858E+01 0.1754490E-01 0.3895830E+00 -0.5685400E+00 -0.1789570E+00
94 3.286055 -2.289605 -2.231715 0.2307554E+00 0.8405628E+00 0.2844192E+01 0.7116985E+01 0.1770648E-01 0.3893551E+00 -0.5685696E+00 -0.1792144E+00
95 2.794862 -1.713324 -0.871266 0.1396673E+00 0.5720030E+00 0.1073559E+01 0.4529389E+01 0.8492156E-02 0.2032848E+00 -0.2635689E+00 -0.6028408E-01
96 2.783638 -1.717406 0.844763 0.1438627E+00 0.5903134E+00 0.1145910E+01 0.4610813E+01 0.7298129E-02 0.2117949E+00 -0.2760115E+00 -0.6421659E-01
98 -2.799575 -0.935369 1.673470 0.6189268E-01 0.2599123E+00 0.1810964E+00 0.2567548E+01 0.5199827E-02 0.7112443E-01 -0.7727079E-01 -0.6146361E-02
99 -1.754816 -1.661375 0.832603 0.4092583E-01 0.1652218E+00 0.6659743E-01 0.2027099E+01 0.4748011E-01 0.4149201E-01 -0.4167857E-01 -0.1865544E-03
100 -2.792073 0.887550 -1.643017 0.1904787E+00 0.7778051E+00 0.2069619E+01 0.5586673E+01 0.2250980E-01 0.3106901E+00 -0.4269290E+00 -0.1162388E+00
104 -1.802404 1.566063 -2.358547 0.1367071E+00 0.5683663E+00 0.1038202E+01 0.4398485E+01 0.8952415E-02 0.1988923E+00 -0.2556931E+00 -0.5680076E-01
105 -0.559695 -0.680132 -3.203069 0.1467975E+00 0.6228254E+00 0.1225141E+01 0.4519716E+01 0.1880809E-01 0.2210956E+00 -0.2864849E+00 -0.6538928E-01
107 -0.475749 -0.588430 -0.020509 0.2049938E+00 0.7448482E+00 0.2394900E+01 0.6593457E+01 0.3490416E-01 0.3287716E+00 -0.4713311E+00 -0.1425595E+00
108 -0.584103 -0.675840 3.191168 0.1507255E+00 0.6395103E+00 0.1296424E+01 0.4599850E+01 0.2086562E-01 0.2291538E+00 -0.2984301E+00 -0.6927628E-01
111 -0.050066 0.007572 -4.473910 0.2382953E+00 0.8789245E+00 0.3073465E+01 0.7181039E+01 0.1127150E-02 0.4094704E+00 -0.5992097E+00 -0.1897393E+00
112 0.568440 3.255677 -0.677368 0.1282295E+00 0.5347378E+00 0.8891021E+00 0.4201965E+01 0.1419495E-01 0.1827459E+00 -0.2318073E+00 -0.4906141E-01
115 1.637206 -0.970994 1.510081 0.3824228E-01 0.1457404E+00 0.5122316E-01 0.2052451E+01 0.3782079E-01 0.3675362E-01 -0.3707213E-01 -0.3185112E-03
117 0.876921 -0.676185 -3.489375 0.1459171E+00 0.5854282E+00 0.1144022E+01 0.4760473E+01 0.5775524E-01 0.2136928E+00 -0.2810286E+00 -0.6733577E-01
121 1.695034 0.801152 1.565464 0.2460187E-01 0.9726217E-01 0.1836334E-01 0.1474402E+01 0.8832173E-01 0.2218551E-01 -0.2005548E-01 0.2130032E-02
122 3.009947 0.863702 -1.989661 0.1793599E+00 0.7062219E+00 0.1762112E+01 0.5566058E+01 0.4329773E-01 0.2814900E+00 -0.3864245E+00 -0.1049345E+00
123 3.003114 0.879900 1.995379 0.1728488E+00 0.6747724E+00 0.1598749E+01 0.5477300E+01 0.5537954E-01 0.2664592E+00 -0.3642252E+00 -0.9776607E-01
124 2.841900 1.761192 -0.871269 0.1448090E+00 0.6032496E+00 0.1174058E+01 0.4561513E+01 0.1806719E-01 0.2151971E+00 -0.2795817E+00 -0.6438465E-01
125 -1.820680 -1.648251 2.339193 0.1181142E+00 0.4890705E+00 0.7441435E+00 0.4006315E+01 0.1489980E-01 0.1631522E+00 -0.2040368E+00 -0.4088457E-01
126 -1.965233 2.692979 -1.504728 0.1229280E+00 0.4923548E+00 0.7850722E+00 0.4253562E+01 0.1991739E-01 0.1693201E+00 -0.2155514E+00 -0.4623135E-01
129 -1.983460 2.696866 1.516079 0.1047872E+00 0.4168879E+00 0.5436157E+00 0.3849826E+01 0.1789136E-01 0.1363541E+00 -0.1684861E+00 -0.3213208E-01
132 -0.819991 3.525062 -0.705391 0.1401430E+00 0.5488338E+00 0.1016071E+01 0.4747426E+01 0.4641309E-01 0.2000368E+00 -0.2628651E+00 -0.6282835E-01
133 -0.821731 3.537022 0.705001 0.1500160E+00 0.5868746E+00 0.1178188E+01 0.4973137E+01 0.5433040E-01 0.2194211E+00 -0.2921236E+00 -0.7270245E-01
136 0.469887 -0.041138 -2.358325 0.4724645E-01 0.1865911E+00 0.8719646E-01 0.2280365E+01 0.1137979E-01 0.4882750E-01 -0.5100723E-01 -0.2179732E-02
138 1.991424 1.553211 2.691455 0.1298985E+00 0.5101292E+00 0.8635885E+00 0.4500629E+01 0.3711278E-01 0.1806841E+00 -0.2338360E+00 -0.5315183E-01
139 1.831859 2.382272 -1.557980 0.1396501E+00 0.5868000E+00 0.1088526E+01 0.4414264E+01 0.1147506E-01 0.2057288E+00 -0.2647575E+00 -0.5902875E-01
140 1.845599 2.391882 1.566951 0.1260285E+00 0.5286178E+00 0.8574337E+00 0.4129705E+01 0.1031517E-01 0.1790628E+00 -0.2259711E+00 -0.4690833E-01
141 -1.820837 1.580109 2.375773 0.1304548E+00 0.5380208E+00 0.9178298E+00 0.4297815E+01 0.9645816E-02 0.1860165E+00 -0.2375279E+00 -0.5151133E-01
142 -0.558977 0.710471 -3.216448 0.1446106E+00 0.6045414E+00 0.1170479E+01 0.4541377E+01 0.1166290E-01 0.2151507E+00 -0.2791660E+00 -0.6401532E-01
143 -0.425112 0.448068 -0.012469 0.1972730E+00 0.6612715E+00 0.2052780E+01 0.6966472E+01 0.3961218E-02 0.3021590E+00 -0.4390001E+00 -0.1368411E+00
144 -0.565345 0.718531 3.211345 0.1435290E+00 0.5963165E+00 0.1146374E+01 0.4546764E+01 0.1196319E-01 0.2123573E+00 -0.2756355E+00 -0.6327821E-01
146 0.826841 0.731734 3.459823 0.1401832E+00 0.5561661E+00 0.1040969E+01 0.4687074E+01 0.3670312E-01 0.2013107E+00 -0.2635798E+00 -0.6226915E-01
147 0.450539 -0.056533 2.343083 0.4774745E-01 0.1891069E+00 0.8980721E-01 0.2289933E+01 0.1185539E-01 0.4956124E-01 -0.5184575E-01 -0.2284515E-02
148 0.841466 0.735083 -3.467805 0.1428324E+00 0.5671780E+00 0.1083965E+01 0.4741747E+01 0.4004967E-01 0.2065886E+00 -0.2713827E+00 -0.6479411E-01
149 2.954931 -0.815771 1.962010 0.7985231E-01 0.3223492E+00 0.3033200E+00 0.3165427E+01 0.5067308E-03 0.9624041E-01 -0.1118935E+00 -0.1565310E-01
150 2.971956 -0.815829 -1.982381 0.8485306E-01 0.3446707E+00 0.3486840E+00 0.3275830E+01 0.1199765E-02 0.1044902E+00 -0.1228128E+00 -0.1832255E-01
151 -2.753616 -0.925988 -1.640832 0.7593593E-01 0.3180667E+00 0.2836903E+00 0.2950125E+01 0.5018511E-02 0.9210848E-01 -0.1047003E+00 -0.1259180E-01
152 -0.059133 -0.002812 4.458431 0.2379485E+00 0.8789530E+00 0.3069777E+01 0.7163401E+01 0.1550883E-02 0.4088377E+00 -0.5979372E+00 -0.1890995E+00
153 0.279828 -0.101997 0.503284 0.1972208E+00 0.6576790E+00 0.2059749E+01 0.7001432E+01 0.9262394E-02 0.3014754E+00 -0.4385311E+00 -0.1370557E+00
154 0.289032 -0.091924 -0.522325 0.1954920E+00 0.6421804E+00 0.1989183E+01 0.7065960E+01 0.4557281E-02 0.2960976E+00 -0.4316501E+00 -0.1355525E+00
155 -3.220531 -2.172884 -2.286528 0.2290521E+00 0.8518909E+00 0.2845341E+01 0.6936167E+01 0.2232061E-01 0.3881842E+00 -0.5633957E+00 -0.1752115E+00
156 -2.978719 -2.090227 -0.786024 0.1357325E+00 0.5227281E+00 0.9550795E+00 0.4725818E+01 0.3730569E-01 0.1900513E+00 -0.2494205E+00 -0.5936923E-01
157 -3.259762 -2.196343 2.299846 0.2197239E+00 0.8026653E+00 0.2561546E+01 0.6868695E+01 0.1839506E-01 0.3634969E+00 -0.5263274E+00 -0.1628305E+00
158 0.073430 4.539195 -0.001969 0.2249830E+00 0.8045688E+00 0.2649591E+01 0.7127977E+01 0.5264993E-03 0.3730510E+00 -0.5449597E+00 -0.1719088E+00
159 1.932792 -2.561383 -1.681431 0.2352008E+00 0.9052278E+00 0.3089807E+01 0.6822131E+01 0.1451080E-01 0.4081873E+00 -0.5900676E+00 -0.1818803E+00
160 -3.210355 2.224820 2.321474 0.2234112E+00 0.8049659E+00 0.2621315E+01 0.7041694E+01 0.8046007E-02 0.3703412E+00 -0.5394408E+00 -0.1690997E+00
161 -3.198406 2.206756 -2.291900 0.2341412E+00 0.8611623E+00 0.2951412E+01 0.7117454E+01 0.7753549E-02 0.3989139E+00 -0.5825372E+00 -0.1836233E+00
162 -2.985400 2.054453 -0.789636 0.1419403E+00 0.5599106E+00 0.1068154E+01 0.4753397E+01 0.3978637E-01 0.2042133E+00 -0.2684490E+00 -0.6423568E-01
163 2.841019 1.765882 0.887907 0.1262477E+00 0.5259916E+00 0.8579364E+00 0.4162363E+01 0.1706658E-01 0.1788890E+00 -0.2262800E+00 -0.4739104E-01
164 0.864304 -0.679650 3.468409 0.1468814E+00 0.5882950E+00 0.1160600E+01 0.4789562E+01 0.5703073E-01 0.2154523E+00 -0.2838309E+00 -0.6837856E-01
165 -2.150160 -2.927036 1.698508 0.2225977E+00 0.8437124E+00 0.2702911E+01 0.6677593E+01 0.1070504E-01 0.3753674E+00 -0.5398067E+00 -0.1644393E+00
166 -2.110544 -2.912008 -1.664546 0.2316492E+00 0.8921161E+00 0.2985445E+01 0.6749057E+01 0.1219827E-01 0.3995586E+00 -0.5760882E+00 -0.1765296E+00
167 -1.772747 -1.635967 -2.340996 0.1320969E+00 0.5505795E+00 0.9686983E+00 0.4288255E+01 0.1333542E-01 0.1901393E+00 -0.2426337E+00 -0.5249443E-01
168 3.223060 2.356550 -2.237311 0.2372879E+00 0.8506723E+00 0.2981460E+01 0.7367329E+01 0.7252024E-02 0.4029113E+00 -0.5931546E+00 -0.1902432E+00
169 -2.998773 -2.107086 0.805751 0.1361701E+00 0.5170455E+00 0.9374973E+00 0.4803457E+01 0.4882590E-01 0.1896578E+00 -0.2500542E+00 -0.6039644E-01
170 3.222402 2.357503 2.250867 0.2265889E+00 0.7963153E+00 0.2655571E+01 0.7287736E+01 0.7202649E-02 0.3745249E+00 -0.5499709E+00 -0.1754460E+00
171 -2.992618 2.054132 0.818175 0.1266395E+00 0.4939304E+00 0.8127025E+00 0.4455496E+01 0.4166127E-01 0.1740178E+00 -0.2245529E+00 -0.5053516E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.759782 0.006687 -2.452295 0.1159476E-01 0.5650334E-01 0.2172361E-02 0.7243947E+00 -0.1283631E+01 0.1112267E-01 -0.8119505E-02 0.3003165E-02
57 -1.727104 -0.018069 -0.750079 0.9881631E-02 0.4196921E-01 0.1448377E-02 0.7471310E+00 -0.1481023E+01 0.8301389E-02 -0.6110476E-02 0.2190913E-02
58 -1.767051 -0.037165 0.757434 0.8462426E-02 0.3517689E-01 0.1046003E-02 0.6884101E+00 -0.1515277E+01 0.6871820E-02 -0.4949417E-02 0.1922402E-02
59 -1.280416 2.271260 0.724241 0.2194824E-01 0.8605928E-01 0.1029402E-01 0.1377679E+01 -0.5110364E+01 0.1928330E-01 -0.1705178E-01 0.2231519E-02
60 -0.556715 0.774421 -1.578888 0.8821410E-02 0.3662619E-01 0.1037287E-02 0.7085732E+00 -0.1410724E+01 0.7185713E-02 -0.5214878E-02 0.1970835E-02
61 0.553409 1.525421 0.849376 0.7032058E-02 0.2861446E-01 0.6508914E-03 0.6215819E+00 -0.1440541E+01 0.5510170E-02 -0.3866724E-02 0.1643445E-02
64 -0.118541 2.199979 -1.996940 0.5345457E-02 0.2221354E-01 0.5686924E-03 0.5069558E+00 -0.3094200E+01 0.4171477E-02 -0.2789569E-02 0.1381908E-02
65 -1.050668 2.413723 -0.569255 0.2330563E-01 0.9161147E-01 0.1124829E-01 0.1430314E+01 -0.3855613E+01 0.2072829E-01 -0.1855372E-01 0.2174575E-02
66 -0.118225 2.224176 1.997964 0.5192958E-02 0.2149269E-01 0.5360044E-03 0.4992833E+00 -0.3159732E+01 0.4029238E-02 -0.2685303E-02 0.1343935E-02
71 0.534630 1.527249 -0.846861 0.7519062E-02 0.3107369E-01 0.7566265E-03 0.6399702E+00 -0.1425385E+01 0.6007542E-02 -0.4246661E-02 0.1760881E-02
75 -0.220066 -2.572708 1.935227 0.2751360E-02 0.1093372E-01 0.1017820E-03 0.3404795E+00 -0.1499919E+01 0.1977400E-02 -0.1221369E-02 0.7560306E-03
76 1.706488 -2.856640 -0.009834 0.7072758E-02 0.3149961E-01 0.1051538E-02 0.5701066E+00 -0.2072642E+01 0.5998190E-02 -0.4121479E-02 0.1876712E-02
80 1.793440 2.540484 0.005001 0.1228313E-01 0.6151195E-01 0.2518778E-02 0.7325464E+00 -0.1249036E+01 0.1212951E-01 -0.8881026E-02 0.3248481E-02
81 1.665358 -0.796734 -0.007790 0.8430583E-02 0.3607891E-01 0.9920848E-03 0.6669948E+00 -0.1396356E+01 0.7015836E-02 -0.5011946E-02 0.2003890E-02
85 2.045280 0.039960 2.844105 0.1210237E-01 0.5689232E-01 0.2037858E-02 0.7726991E+00 -0.1215392E+01 0.1131375E-01 -0.8404414E-02 0.2909333E-02
86 2.047567 0.030195 -2.849802 0.1230084E-01 0.5786695E-01 0.2087705E-02 0.7805612E+00 -0.1206433E+01 0.1152652E-01 -0.8586304E-02 0.2940217E-02
87 3.020336 0.085672 0.084646 0.4567993E-02 0.1849647E-01 0.4135636E-03 0.4685255E+00 -0.4287352E+01 0.3443832E-02 -0.2263545E-02 0.1180287E-02
88 1.709368 0.772005 0.024051 0.6056639E-02 0.2387844E-01 0.4440812E-03 0.5807555E+00 -0.1416754E+01 0.4557554E-02 -0.3145498E-02 0.1412056E-02
92 -0.651291 -0.877287 1.508932 0.9265646E-02 0.3973108E-01 0.1286570E-02 0.7089392E+00 -0.1470114E+01 0.7795468E-02 -0.5658166E-02 0.2137302E-02
97 -3.004213 -0.336157 0.032053 0.5064328E-02 0.2056045E-01 0.3543939E-03 0.5005534E+00 -0.1459917E+01 0.3855558E-02 -0.2571004E-02 0.1284554E-02
101 -2.134105 1.702695 0.181294 0.2325118E-01 0.8927952E-01 0.1037006E-01 0.1461963E+01 -0.3220444E+01 0.2031839E-01 -0.1831691E-01 0.2001486E-02
103 -0.574060 0.792420 1.565823 0.8360820E-02 0.3450997E-01 0.9249510E-03 0.6877279E+00 -0.1415321E+01 0.6740557E-02 -0.4853620E-02 0.1886936E-02
106 -0.596311 -0.849451 -1.546670 0.9802730E-02 0.4221895E-01 0.1428558E-02 0.7328539E+00 -0.1450820E+01 0.8325673E-02 -0.6096607E-02 0.2229066E-02
109 -2.192271 -1.748209 0.221583 0.2754781E-01 0.1123198E+00 0.1657260E-01 0.1541589E+01 -0.3330643E+01 0.2593460E-01 -0.2378924E-01 0.2145361E-02
114 1.341796 -0.813795 -2.217517 0.2559493E-01 0.9950961E-01 0.1316472E-01 0.1539352E+01 -0.3438153E+01 0.2296745E-01 -0.2105749E-01 0.1909954E-02
116 1.323294 -0.825801 2.199813 0.2627920E-01 0.1031816E+00 0.1425319E-01 0.1551308E+01 -0.3555016E+01 0.2386636E-01 -0.2193733E-01 0.1929032E-02
118 2.112101 -0.191207 -1.671461 0.2149037E-01 0.8300466E-01 0.9207539E-02 0.1379062E+01 -0.3783219E+01 0.1860363E-01 -0.1645610E-01 0.2147530E-02
119 2.074621 0.091139 1.655053 0.2047909E-01 0.8139411E-01 0.9848163E-02 0.1297791E+01 -0.4189895E+02 0.1796704E-01 -0.1558555E-01 0.2381488E-02
120 1.349141 0.756451 -2.168346 0.2226748E-01 0.8264379E-01 0.8542801E-02 0.1469562E+01 -0.2776206E+01 0.1883439E-01 -0.1700783E-01 0.1826557E-02
127 -2.008564 2.922835 0.006230 0.1236963E-01 0.5801567E-01 0.2081944E-02 0.7858307E+00 -0.1196655E+01 0.1156888E-01 -0.8633846E-02 0.2935035E-02
130 -0.194192 -2.566627 -1.921238 0.2963999E-02 0.1170324E-01 0.1183428E-03 0.3601116E+00 -0.1518160E+01 0.2126143E-02 -0.1326476E-02 0.7996670E-03
131 -0.225500 -2.568721 -1.186985 0.2827700E-02 0.1119785E-01 0.9325281E-04 0.3479638E+00 -0.1309978E+01 0.2028661E-02 -0.1257858E-02 0.7708025E-03
134 -0.269901 -2.588643 1.165866 0.2594414E-02 0.1031459E-01 0.7556009E-04 0.3272604E+00 -0.1278490E+01 0.1859746E-02 -0.1140845E-02 0.7189008E-03
135 -1.791014 0.032358 2.465795 0.1137378E-01 0.5522870E-01 0.2097112E-02 0.7177227E+00 -0.1294830E+01 0.1085640E-01 -0.7905633E-02 0.2950771E-02
145 1.399624 0.774968 2.106490 0.2011702E-01 0.7544244E-01 0.6520562E-02 0.1359159E+01 -0.2259591E+01 0.1684617E-01 -0.1483172E-01 0.2014444E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 147 1 13 2.388510 2.389892 27
2 144 1 24 1.931746 1.932218 23
3 108 1 26 1.909480 1.909893 23
4 146 1 33 1.949677 1.950223 23
5 164 1 39 1.930519 1.931084 23
6 152 1 41 1.746531 1.746537 22
7 153 2 13 1.570337 1.570378 19
8 107 2 14 1.550778 1.550875 21
9 154 2 15 1.574468 1.574486 19
10 143 2 16 1.570246 1.570265 21
11 136 3 15 2.394348 2.395724 27
12 105 3 23 1.919880 1.920274 23
13 142 3 25 1.928115 1.928561 23
14 117 3 34 1.932853 1.933481 27
15 148 3 40 1.941853 1.942453 25
16 111 3 43 1.746001 1.746007 21
17 69 4 16 2.517845 2.518939 31
18 73 4 22 1.933270 1.933887 28
19 112 4 27 1.952449 1.953052 26
20 133 4 35 1.900631 1.901255 24
21 132 4 38 1.927528 1.928206 24
22 158 4 44 1.741583 1.741598 21
23 115 5 13 2.482636 2.483749 29
24 96 5 18 1.929722 1.930169 24
25 77 5 28 1.749275 1.749305 24
26 149 5 29 2.177174 2.177715 26
27 83 5 39 1.982974 1.983553 26
28 93 5 45 1.758721 1.758752 23
29 90 6 15 2.605960 2.606951 29
30 124 6 20 1.926946 1.927426 25
31 139 6 27 1.942448 1.942949 26
32 122 6 31 1.854208 1.854630 23
33 91 6 40 1.962302 1.962854 26
34 168 6 46 1.748115 1.748123 21
35 54 7 16 2.429935 2.430986 28
36 100 7 19 1.824423 1.824803 22
37 104 7 25 1.950192 1.950513 23
38 162 7 32 1.945416 1.945907 23
39 126 7 38 2.003220 2.003790 25
40 161 7 47 1.752799 1.752810 21
41 99 8 14 2.426820 2.428482 27
42 98 8 17 2.249396 2.249891 26
43 125 8 26 1.982888 1.983497 24
44 169 8 30 1.939438 1.940192 23
45 165 8 37 1.744722 1.744757 22
46 157 8 48 1.750783 1.750824 22
47 55 9 14 2.328830 2.330446 28
48 151 9 19 2.187616 2.187979 25
49 167 9 23 1.961162 1.961575 23
50 156 9 30 1.963710 1.964286 23
51 166 9 36 1.756126 1.756136 21
52 155 9 49 1.761374 1.761387 21
53 53 10 16 2.496105 2.497084 29
54 68 10 17 1.803517 1.803951 24
55 141 10 24 1.945486 1.945960 23
56 171 10 32 1.967820 1.968542 23
57 129 10 35 2.045800 2.046560 24
58 160 10 50 1.744303 1.744318 21
59 121 11 13 2.659170 2.659994 29
60 163 11 20 1.957195 1.957786 23
61 140 11 22 1.959769 1.960484 23
62 123 11 29 1.843713 1.844282 22
63 138 11 33 1.956027 1.956722 26
64 170 11 51 1.739244 1.739259 21
65 84 12 15 2.500126 2.501197 29
66 95 12 18 1.941323 1.941700 23
67 159 12 21 1.751113 1.751145 21
68 150 12 31 2.152567 2.153062 25
69 79 12 34 1.978333 1.978900 27
70 94 12 42 1.758665 1.758700 22
71 74 21 28 3.039547 3.053236 33
72 72 21 36 3.258944 3.260866 35
73 82 28 37 3.265726 3.267356 35

Timing

Factor
Cpu 48154.11
System 391.93
Elapsed 49422.31


Report data Creative Commons License
This HTML file Creative Commons License