GENERAL INFO

Title: /PMoW P01Mo04W08O40-0H-iso-2202556
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115229
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo4O40PW8
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: -3
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 0.60
System 0.01
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.73
System 0.04
Elapsed 0.81

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 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -399.0422 eV
Kinetic Energy 407.7691 eV
Coulomb (Steric+OrbInt) Energy -81.7898 eV
XC Energy -374.9816 eV
Solvation -10.3130 eV
Total Bonding Energy -458.3576 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000075482
Orthogonalized Fragments: 0.00056661593371
SCF: 0.00031910982008

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
-0.92462805 -0.88145314 0.01029924 1.27749863

Quadrupole moment

XX YY ZZ XY XZ YZ
1.36549001 -0.01632581 -3.89592089 1.16309459 -3.90252807 -2.52858459

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.833544 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.353 41.582 219.727 310.662
Internal Energy (kcal.mol-1): 0.889 0.889 124.748 126.525
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 218.214 224.175
G (kJ.mol-1 // kcal.mol-1) -44080.5 // -10535.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.098651 -2.543073 2.544164
W -0.096907 -2.547705 -2.536359
W -0.100937 2.538783 2.549634
W 2.537791 2.550585 -0.100513
W -2.537347 2.549244 0.095416
W -2.541842 -0.099789 -2.544299
W 2.547410 -0.097730 2.538697
W 2.547886 0.099200 -2.541873
Mo 0.094483 2.558395 -2.567535
Mo 2.563954 -2.560943 0.093818
Mo -2.564358 -2.557756 -0.088100
Mo -2.566512 0.093617 2.557286
O 0.887268 -0.894063 0.914140
O -0.888629 -0.888487 -0.907692
O 0.922488 0.893123 -0.891979
O -0.893599 0.916791 0.884657
O -3.036303 -1.181323 1.181258
O 3.029505 -1.173384 -1.174729
O -3.012451 1.169956 -1.167979
O 3.017829 1.164223 1.162972
O 1.168417 -1.164258 -3.012754
O 1.166644 1.165169 3.019246
O -1.175941 1.175359 -3.027868
O -1.174906 -1.175572 3.021194
O -1.169695 3.029142 -1.171450
O -1.173279 -3.023281 1.177070
O 1.165817 3.018585 1.168071
O 1.173491 -3.026900 -1.176017
O 3.388397 -1.501442 1.501377
O -3.386096 -1.495220 -1.496887
O 3.387543 1.501697 -1.499214
O -3.385531 1.499155 1.493720
O 1.501159 -1.498386 3.383863
O 1.502192 1.499330 -3.388163
O -1.498763 1.499396 3.387109
O -1.497291 -1.496471 -3.383109
O -1.496916 -3.384530 -1.497833
O -1.499119 3.386444 1.502682
O 1.495345 -3.387062 1.495767
O 1.502278 3.389130 -1.500581
O -0.187241 -3.744814 3.746823
O 0.191303 -3.745647 -3.741712
O -0.193419 3.753821 -3.759544
O 0.191851 3.738734 3.751418
O 3.756397 -3.755759 -0.194826
O 3.739583 3.750333 0.194692
O -3.740929 3.748874 -0.194194
O -3.757021 -3.753770 0.196140
O -3.746205 0.188712 -3.743043
O -3.758546 -0.190894 3.753811
O 3.748857 0.194501 3.739226
O 3.747393 -0.190246 -3.745585
P 0.005751 0.005605 -0.000317

Total CPs

Type CP Number
3,-3 53
3,+3 14
3,-1 76
3,+1 36

CP type: (3,-3) Atom

CP # x y z rho
1 0.098651 -2.543073 2.544164 0.4361414E+07
2 -0.096907 -2.547705 -2.536359 0.4361414E+07
3 -0.100937 2.538783 2.549634 0.4361414E+07
4 2.537791 2.550585 -0.100513 0.4361414E+07
5 -2.537347 2.549244 0.095416 0.4361414E+07
6 -2.541842 -0.099789 -2.544299 0.4361414E+07
7 2.547410 -0.097730 2.538697 0.4361414E+07
8 2.547886 0.099200 -2.541873 0.4361414E+07
9 0.094483 2.558395 -2.567535 0.1240649E+06
10 2.563954 -2.560943 0.093818 0.1240649E+06
11 -2.564358 -2.557756 -0.088100 0.1240648E+06
12 -2.566512 0.093617 2.557286 0.1240648E+06
13 0.887268 -0.894063 0.914140 0.3187774E+03
14 -0.888629 -0.888487 -0.907692 0.3187789E+03
15 0.922488 0.893123 -0.891979 0.3187765E+03
16 -0.893599 0.916791 0.884657 0.3187772E+03
17 -3.036303 -1.181323 1.181258 0.3190226E+03
18 3.029505 -1.173384 -1.174729 0.3189479E+03
19 -3.012451 1.169956 -1.167979 0.3188801E+03
20 3.017829 1.164223 1.162972 0.3188750E+03
21 1.168417 -1.164258 -3.012754 0.3188797E+03
22 1.166644 1.165169 3.019246 0.3188745E+03
23 -1.175941 1.175359 -3.027868 0.3189483E+03
24 -1.174906 -1.175572 3.021194 0.3189521E+03
25 -1.169695 3.029142 -1.171450 0.3189470E+03
26 -1.173279 -3.023281 1.177070 0.3189530E+03
27 1.165817 3.018585 1.168071 0.3188747E+03
28 1.173491 -3.026900 -1.176017 0.3189470E+03
29 3.388397 -1.501442 1.501377 0.3190406E+03
30 -3.386096 -1.495220 -1.496887 0.3190406E+03
31 3.387543 1.501697 -1.499214 0.3189774E+03
32 -3.385531 1.499155 1.493720 0.3190420E+03
33 1.501159 -1.498386 3.383863 0.3189775E+03
34 1.502192 1.499330 -3.388163 0.3190420E+03
35 -1.498763 1.499396 3.387109 0.3190397E+03
36 -1.497291 -1.496471 -3.383109 0.3189771E+03
37 -1.496916 -3.384530 -1.497833 0.3190395E+03
38 -1.499119 3.386444 1.502682 0.3189769E+03
39 1.495345 -3.387062 1.495767 0.3190412E+03
40 1.502278 3.389130 -1.500581 0.3190398E+03
41 -0.187241 -3.744814 3.746823 0.3194036E+03
42 0.191303 -3.745647 -3.741712 0.3194045E+03
43 -0.193419 3.753821 -3.759544 0.3195532E+03
44 0.191851 3.738734 3.751418 0.3194054E+03
45 3.756397 -3.755759 -0.194826 0.3195532E+03
46 3.739583 3.750333 0.194692 0.3194043E+03
47 -3.740929 3.748874 -0.194194 0.3194039E+03
48 -3.757021 -3.753770 0.196140 0.3195526E+03
49 -3.746205 0.188712 -3.743043 0.3194051E+03
50 -3.758546 -0.190894 3.753811 0.3195527E+03
51 3.748857 0.194501 3.739226 0.3194051E+03
52 3.747393 -0.190246 -3.745585 0.3194041E+03
53 0.005751 0.005605 -0.000317 0.2439501E+04

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.086278 1.121604 -1.123731 0.4913898E-02 0.2013547E-01 0.1468590E-03 0.4860656E+00 -0.7818034E-01 0.3763710E-02 -0.2493553E-02 0.1270158E-02
67 -1.131644 -1.098265 1.099731 0.4781154E-02 0.1948323E-01 0.1384086E-03 0.4799250E+00 -0.6108437E-01 0.3636809E-02 -0.2402810E-02 0.1233999E-02
68 -2.362119 -0.012609 0.012088 0.4233108E-02 0.1747905E-01 0.1494289E-03 0.4367113E+00 -0.2911515E+00 0.3231229E-02 -0.2092695E-02 0.1138533E-02
70 -0.000042 -2.362180 -0.000009 0.4242639E-02 0.1750573E-01 0.1497534E-03 0.4376831E+00 -0.2908257E+00 0.3236870E-02 -0.2097307E-02 0.1139562E-02
74 -1.842399 1.824480 1.841511 0.1217398E-01 0.5575094E-01 0.1223873E-02 0.7963099E+00 -0.6751140E+00 0.1114162E-01 -0.8345497E-02 0.2796119E-02
82 0.022750 2.363302 -0.033050 0.4405656E-02 0.1825262E-01 0.1623587E-03 0.4469980E+00 -0.3028754E+00 0.3382057E-02 -0.2200959E-02 0.1181098E-02
84 1.109543 1.111186 1.111937 0.5053382E-02 0.2082901E-01 0.1558362E-03 0.4923207E+00 -0.8628659E-03 0.3898775E-02 -0.2590297E-02 0.1308478E-02
93 1.829460 1.846788 -1.847138 0.1219579E-01 0.5596358E-01 0.1239932E-02 0.7956543E+00 -0.6847647E+00 0.1118258E-01 -0.8374271E-02 0.2808312E-02
95 -0.034997 0.021493 2.361913 0.4371622E-02 0.1810906E-01 0.1602546E-03 0.4447559E+00 -0.2958607E+00 0.3353764E-02 -0.2180264E-02 0.1173500E-02
102 1.123065 -1.120685 -1.087868 0.4915314E-02 0.2013129E-01 0.1467052E-03 0.4864001E+00 -0.5569606E-01 0.3763209E-02 -0.2493596E-02 0.1269613E-02
111 2.363323 -0.036775 0.020093 0.4402824E-02 0.1824820E-01 0.1622997E-03 0.4466273E+00 -0.3005572E+00 0.3380956E-02 -0.2199862E-02 0.1181094E-02
112 0.016939 0.032923 -2.362920 0.4366557E-02 0.1808441E-01 0.1601519E-03 0.4445023E+00 -0.2942624E+00 0.3349008E-02 -0.2176914E-02 0.1172094E-02
119 1.842521 -1.843054 1.823404 0.1217445E-01 0.5576814E-01 0.1224464E-02 0.7961153E+00 -0.6762928E+00 0.1114460E-01 -0.8347168E-02 0.2797434E-02
173 -1.839042 -1.838280 -1.819214 0.1215533E-01 0.5559467E-01 0.1212883E-02 0.7965100E+00 -0.6670821E+00 0.1111085E-01 -0.8323031E-02 0.2787818E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.572157 2.788362 -1.825888 0.1310360E+00 0.5514090E+00 0.9398818E+00 0.4224645E+01 0.9704461E-02 0.1889643E+00 -0.2400764E+00 -0.5111205E-01
56 -3.189279 3.199067 -0.061019 0.2531155E+00 0.9139854E+00 0.3439617E+01 0.7636106E+01 0.1247898E-02 0.4431346E+00 -0.6577729E+00 -0.2146383E+00
60 -1.695307 -1.691856 -0.491350 0.3468632E-01 0.1431404E+00 0.4507900E-01 0.1776020E+01 0.8522159E-02 0.3444924E-01 -0.3311339E-01 0.1335856E-02
61 -3.202866 -3.198059 0.063568 0.2427300E+00 0.8541582E+00 0.3088223E+01 0.7619864E+01 0.1577626E-03 0.4135501E+00 -0.6135606E+00 -0.2000105E+00
64 -2.794599 -1.825652 0.581850 0.1346969E+00 0.5644053E+00 0.9945413E+00 0.4321335E+01 0.1382169E-01 0.1956919E+00 -0.2502825E+00 -0.5459057E-01
69 -0.841587 -2.974603 -1.972024 0.1458732E+00 0.5800227E+00 0.1142385E+01 0.4802427E+01 0.3378092E-01 0.2127336E+00 -0.2804616E+00 -0.6772796E-01
80 0.837243 1.986320 -2.979370 0.1339124E+00 0.5310819E+00 0.9320798E+00 0.4547990E+01 0.4233848E-01 0.1891535E+00 -0.2455364E+00 -0.5638297E-01
87 0.836507 2.975473 -1.991204 0.1311077E+00 0.5195923E+00 0.8894459E+00 0.4487429E+01 0.3872492E-01 0.1837501E+00 -0.2376022E+00 -0.5385204E-01
89 0.572684 2.777934 1.809749 0.1414251E+00 0.5970522E+00 0.1131173E+01 0.4430763E+01 0.8420703E-02 0.2097335E+00 -0.2702040E+00 -0.6047051E-01
92 1.986717 -2.975644 0.833163 0.1328195E+00 0.5264194E+00 0.9149633E+00 0.4526032E+01 0.4067873E-01 0.1870112E+00 -0.2424176E+00 -0.5540635E-01
94 1.694279 1.685927 -0.486198 0.4165720E-01 0.1657320E+00 0.6479805E-01 0.2081407E+01 0.1071043E-01 0.4199514E-01 -0.4255730E-01 -0.5621548E-03
97 1.975003 2.978489 -0.845229 0.1462038E+00 0.5811379E+00 0.1148044E+01 0.4811328E+01 0.3424470E-01 0.2133582E+00 -0.2814319E+00 -0.6807373E-01
98 1.802957 2.783284 0.574937 0.1444762E+00 0.6100713E+00 0.1184515E+01 0.4493240E+01 0.9374860E-02 0.2158951E+00 -0.2792723E+00 -0.6337726E-01
101 1.694602 -1.696153 0.497300 0.3478014E-01 0.1435109E+00 0.4531096E-01 0.1779429E+01 0.8583591E-02 0.3455879E-01 -0.3323986E-01 0.1318933E-02
103 3.202340 -3.200620 -0.060173 0.2428919E+00 0.8547300E+00 0.3092525E+01 0.7623236E+01 0.3353677E-03 0.4139470E+00 -0.6142116E+00 -0.2002645E+00
104 -3.194254 0.056083 -3.193687 0.2532933E+00 0.9133746E+00 0.3441562E+01 0.7650156E+01 0.1101929E-02 0.4433732E+00 -0.6584027E+00 -0.2150295E+00
105 -3.204694 -0.058201 3.197864 0.2427545E+00 0.8541442E+00 0.3088660E+01 0.7621273E+01 0.2230505E-03 0.4135934E+00 -0.6136508E+00 -0.2000574E+00
107 -2.977459 0.835170 1.982792 0.1338670E+00 0.5306966E+00 0.9306805E+00 0.4548720E+01 0.4264851E-01 0.1890324E+00 -0.2453906E+00 -0.5635821E-01
108 -1.987864 -2.972777 -0.831272 0.1310707E+00 0.5200908E+00 0.8898211E+00 0.4481018E+01 0.3833373E-01 0.1837875E+00 -0.2375522E+00 -0.5376476E-01
109 -0.843627 2.971237 1.980435 0.1428007E+00 0.5693984E+00 0.1093281E+01 0.4721510E+01 0.2917839E-01 0.2069172E+00 -0.2714849E+00 -0.6456765E-01
110 0.502024 1.694764 -1.698574 0.3474607E-01 0.1432904E+00 0.4514475E-01 0.1779258E+01 0.8507713E-02 0.3450467E-01 -0.3318675E-01 0.1317923E-02
113 0.377800 0.364384 -0.360723 0.2025238E+00 0.7269778E+00 0.2349622E+01 0.6620420E+01 0.4309055E-02 0.3217004E+00 -0.4616563E+00 -0.1399559E+00
120 0.843969 -1.975226 2.972426 0.1433262E+00 0.5720276E+00 0.1102374E+01 0.4728669E+01 0.3108122E-01 0.2080433E+00 -0.2730797E+00 -0.6503640E-01
122 1.979811 0.843202 -2.973745 0.1429638E+00 0.5683236E+00 0.1093270E+01 0.4739448E+01 0.3058280E-01 0.2069514E+00 -0.2718220E+00 -0.6487053E-01
124 2.787498 -0.578031 -1.808957 0.1438221E+00 0.6041789E+00 0.1166935E+01 0.4502880E+01 0.1085056E-01 0.2140525E+00 -0.2770603E+00 -0.6300780E-01
126 1.699418 0.486350 -1.681050 0.4141519E-01 0.1646672E+00 0.6385944E-01 0.2074622E+01 0.1198055E-01 0.4167878E-01 -0.4219077E-01 -0.5119890E-03
127 2.777095 1.808283 0.571317 0.1409540E+00 0.5946491E+00 0.1122465E+01 0.4423997E+01 0.8227568E-02 0.2087218E+00 -0.2687813E+00 -0.6005949E-01
128 2.971274 1.980416 -0.843300 0.1420372E+00 0.5655087E+00 0.1078844E+01 0.4711697E+01 0.2901803E-01 0.2052725E+00 -0.2691679E+00 -0.6389535E-01
129 3.188813 3.200429 0.058913 0.2532655E+00 0.9146570E+00 0.3443696E+01 0.7638032E+01 0.9440406E-03 0.4435336E+00 -0.6584031E+00 -0.2148694E+00
130 -1.698828 0.498862 1.689997 0.3459199E-01 0.1426563E+00 0.4470729E-01 0.1773978E+01 0.1015795E-01 0.3432059E-01 -0.3297711E-01 0.1343478E-02
131 -2.774306 1.810435 -0.576572 0.1431350E+00 0.6049959E+00 0.1163260E+01 0.4461051E+01 0.8201287E-02 0.2132875E+00 -0.2753261E+00 -0.6203857E-01
132 -2.970102 1.978858 0.838365 0.1423175E+00 0.5654673E+00 0.1081781E+01 0.4727549E+01 0.2990677E-01 0.2056310E+00 -0.2698951E+00 -0.6426416E-01
133 -1.809637 0.578782 -2.784908 0.1433005E+00 0.6026011E+00 0.1159205E+01 0.4487413E+01 0.1069538E-01 0.2131052E+00 -0.2755601E+00 -0.6245490E-01
134 -1.989808 0.834731 2.974042 0.1314893E+00 0.5220085E+00 0.8966364E+00 0.4488348E+01 0.3865174E-01 0.1846246E+00 -0.2387470E+00 -0.5412245E-01
135 -0.358043 0.375361 0.357299 0.2026844E+00 0.7271859E+00 0.2352536E+01 0.6627274E+01 0.3966519E-02 0.3220002E+00 -0.4622039E+00 -0.1402037E+00
136 3.197656 -0.057135 -3.193876 0.2531309E+00 0.9139720E+00 0.3439907E+01 0.7636992E+01 0.1112037E-02 0.4431619E+00 -0.6578307E+00 -0.2146689E+00
137 1.807864 0.574058 2.778341 0.1424370E+00 0.6015647E+00 0.1149808E+01 0.4450089E+01 0.8255421E-02 0.2118031E+00 -0.2732151E+00 -0.6141195E-01
138 -1.679431 1.697278 0.480102 0.4148260E-01 0.1650350E+00 0.6419730E-01 0.2075617E+01 0.1092598E-01 0.4177872E-01 -0.4229869E-01 -0.5199756E-03
139 -1.973914 -0.842315 -2.972163 0.1449923E+00 0.5788135E+00 0.1131144E+01 0.4764122E+01 0.3199253E-01 0.2113664E+00 -0.2780293E+00 -0.6666297E-01
141 -1.679320 -0.484285 -1.690523 0.4067466E-01 0.1611996E+00 0.6093403E-01 0.2056471E+01 0.1162860E-01 0.4067918E-01 -0.4105848E-01 -0.3792953E-03
142 -1.827097 -0.575539 2.783855 0.1315174E+00 0.5541378E+00 0.9486248E+00 0.4229614E+01 0.1031770E-01 0.1900142E+00 -0.2414939E+00 -0.5147974E-01
143 -0.575946 1.823516 -2.791982 0.1335180E+00 0.5629559E+00 0.9811783E+00 0.4269450E+01 0.1191024E-01 0.1939723E+00 -0.2472056E+00 -0.5323334E-01
144 -0.487424 1.692248 1.681384 0.4076345E-01 0.1614448E+00 0.6117138E-01 0.2060824E+01 0.1101781E-01 0.4077034E-01 -0.4117949E-01 -0.4091526E-03
145 -0.844403 1.973876 2.976971 0.1461538E+00 0.5814482E+00 0.1148244E+01 0.4806022E+01 0.3330256E-01 0.2133436E+00 -0.2813251E+00 -0.6798152E-01
146 -0.059093 3.198423 -3.205685 0.2428945E+00 0.8547205E+00 0.3092595E+01 0.7623454E+01 0.3058181E-03 0.4139502E+00 -0.6142203E+00 -0.2002701E+00
147 0.362065 -0.358334 0.370629 0.2026265E+00 0.7265515E+00 0.2349472E+01 0.6629901E+01 0.3950090E-02 0.3217988E+00 -0.4619597E+00 -0.1401609E+00
148 1.681722 -0.486162 1.690759 0.4080789E-01 0.1615934E+00 0.6132006E-01 0.2062670E+01 0.1140450E-01 0.4082032E-01 -0.4124228E-01 -0.4219611E-03
149 2.781411 0.574318 1.801792 0.1448892E+00 0.6118858E+00 0.1191644E+01 0.4501279E+01 0.9414512E-02 0.2167422E+00 -0.2805129E+00 -0.6377072E-01
150 3.198244 0.060118 3.189077 0.2534157E+00 0.9138570E+00 0.3444486E+01 0.7652280E+01 0.8499574E-03 0.4436882E+00 -0.6589122E+00 -0.2152240E+00
151 2.975968 0.844663 -1.975107 0.1437964E+00 0.5731176E+00 0.1108790E+01 0.4745508E+01 0.3219740E-01 0.2088418E+00 -0.2744043E+00 -0.6556245E-01
152 -2.795573 -0.579142 1.825536 0.1337377E+00 0.5601247E+00 0.9789726E+00 0.4302805E+01 0.1327381E-01 0.1937752E+00 -0.2475193E+00 -0.5374407E-01
153 -2.776212 0.575689 -1.807169 0.1427699E+00 0.6037331E+00 0.1156849E+01 0.4451396E+01 0.8732228E-02 0.2125995E+00 -0.2742657E+00 -0.6166619E-01
154 0.057217 3.188863 3.200641 0.2534615E+00 0.9139729E+00 0.3445734E+01 0.7653613E+01 0.9724252E-03 0.4437953E+00 -0.6590973E+00 -0.2153020E+00
155 0.575821 -1.806741 -2.773924 0.1415516E+00 0.5978657E+00 0.1133798E+01 0.4431331E+01 0.8307394E-02 0.2100335E+00 -0.2706005E+00 -0.6056706E-01
156 0.483114 -1.682594 1.693389 0.4129247E-01 0.1642766E+00 0.6349821E-01 0.2069294E+01 0.1132522E-01 0.4154346E-01 -0.4201776E-01 -0.4743059E-03
157 2.976430 -0.844037 1.975078 0.1444477E+00 0.5746452E+00 0.1119372E+01 0.4768673E+01 0.3167351E-01 0.2099532E+00 -0.2762450E+00 -0.6629186E-01
158 -1.825141 -2.785227 0.579081 0.1323291E+00 0.5580560E+00 0.9628758E+00 0.4243209E+01 0.1051081E-01 0.1916738E+00 -0.2438337E+00 -0.5215984E-01
159 -2.976670 -1.983950 -0.831286 0.1328495E+00 0.5270405E+00 0.9162474E+00 0.4522399E+01 0.4098255E-01 0.1871520E+00 -0.2425440E+00 -0.5539193E-01
160 -0.482989 -1.682238 -1.686530 0.4070329E-01 0.1612872E+00 0.6103815E-01 0.2057765E+01 0.1094146E-01 0.4070999E-01 -0.4109819E-01 -0.3882005E-03
161 -0.578207 -2.782166 1.811318 0.1440190E+00 0.6059569E+00 0.1172926E+01 0.4499918E+01 0.1088613E-01 0.2146077E+00 -0.2777261E+00 -0.6311845E-01
162 -0.840611 -1.976366 -2.968249 0.1414825E+00 0.5649396E+00 0.1072618E+01 0.4685783E+01 0.2772598E-01 0.2044560E+00 -0.2676770E+00 -0.6322104E-01
163 -0.578993 -1.809891 2.781517 0.1438754E+00 0.6048964E+00 0.1168723E+01 0.4500318E+01 0.1093106E-01 0.2142421E+00 -0.2772602E+00 -0.6301804E-01
164 0.058803 -3.196623 -3.189339 0.2532365E+00 0.9132046E+00 0.3440073E+01 0.7648722E+01 0.1025668E-02 0.4432361E+00 -0.6581710E+00 -0.2149349E+00
165 -0.055801 -3.194002 3.195624 0.2529689E+00 0.9133528E+00 0.3435818E+01 0.7634015E+01 0.1250232E-02 0.4427484E+00 -0.6571585E+00 -0.2144102E+00
166 0.573964 1.803134 2.783195 0.1441177E+00 0.6088222E+00 0.1178959E+01 0.4483854E+01 0.9261883E-02 0.2152149E+00 -0.2782243E+00 -0.6300938E-01
167 2.791032 -1.823714 -0.575511 0.1324807E+00 0.5581650E+00 0.9634891E+00 0.4250481E+01 0.1140261E-01 0.1918804E+00 -0.2442196E+00 -0.5233916E-01
169 2.977918 -1.988570 0.836200 0.1332847E+00 0.5291115E+00 0.9237843E+00 0.4529321E+01 0.4091458E-01 0.1880401E+00 -0.2438023E+00 -0.5576221E-01
170 -1.973043 2.976050 0.843447 0.1437206E+00 0.5734298E+00 0.1109113E+01 0.4738758E+01 0.3149482E-01 0.2087944E+00 -0.2742312E+00 -0.6543689E-01
171 -0.355959 -0.355985 -0.368363 0.2026948E+00 0.7253678E+00 0.2346599E+01 0.6644455E+01 0.3535800E-02 0.3217144E+00 -0.4620868E+00 -0.1403724E+00
172 1.809062 -0.573104 -2.776421 0.1434886E+00 0.6060789E+00 0.1167619E+01 0.4471427E+01 0.8966278E-02 0.2139314E+00 -0.2763430E+00 -0.6241165E-01
174 -1.804082 2.787842 -0.579254 0.1452363E+00 0.6100762E+00 0.1191315E+01 0.4532670E+01 0.1121784E-01 0.2168991E+00 -0.2812792E+00 -0.6438008E-01
175 0.579870 -2.785984 -1.806991 0.1462386E+00 0.6155307E+00 0.1212710E+01 0.4544299E+01 0.1145034E-01 0.2191366E+00 -0.2843905E+00 -0.6525393E-01
176 0.841062 -2.973696 1.974628 0.1436877E+00 0.5712507E+00 0.1105022E+01 0.4755021E+01 0.3193452E-01 0.2083880E+00 -0.2739633E+00 -0.6557532E-01
177 -2.972738 -0.841457 -1.975119 0.1441353E+00 0.5734433E+00 0.1113728E+01 0.4761456E+01 0.3115690E-01 0.2093416E+00 -0.2753224E+00 -0.6598077E-01
178 1.825247 -2.788484 -0.575775 0.1314335E+00 0.5540385E+00 0.9487751E+00 0.4225873E+01 0.9611704E-02 0.1898938E+00 -0.2412779E+00 -0.5138413E-01
179 1.978635 -0.841850 2.969712 0.1427052E+00 0.5688739E+00 0.1091223E+01 0.4720597E+01 0.2917607E-01 0.2067050E+00 -0.2711915E+00 -0.6448652E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -2.003763 1.990938 2.002509 0.1246555E-01 0.5902844E-01 0.2077182E-02 0.7823554E+00 -0.1161847E+01 0.1176229E-01 -0.8767471E-02 0.2994819E-02
58 -1.166666 2.123419 1.191402 0.2589669E-01 0.1047749E+00 0.1565269E-01 0.1490835E+01 -0.6408780E+01 0.2397091E-01 -0.2174809E-01 0.2222820E-02
59 -1.328997 -2.101657 -1.035404 0.2404963E-01 0.9514966E-01 0.1196789E-01 0.1451175E+01 -0.3543581E+01 0.2161156E-01 -0.1943571E-01 0.2175854E-02
62 -2.002702 -2.001657 -1.988833 0.1246020E-01 0.5897492E-01 0.2077948E-02 0.7825057E+00 -0.1164024E+01 0.1175200E-01 -0.8760261E-02 0.2991735E-02
63 -2.103012 -1.322177 -1.040465 0.2406426E-01 0.9529025E-01 0.1208843E-01 0.1450504E+01 -0.3682397E+01 0.2164083E-01 -0.1945909E-01 0.2181735E-02
65 -1.772771 -1.760980 1.760161 0.1215067E-01 0.6142042E-01 0.2512251E-02 0.7204999E+00 -0.1247516E+01 0.1208063E-01 -0.8806152E-02 0.3274476E-02
66 -1.696701 -0.541735 0.546421 0.8049886E-02 0.3300607E-01 0.8802757E-03 0.6750493E+00 -0.1459434E+01 0.6429376E-02 -0.4607234E-02 0.1822143E-02
71 -1.167956 -1.186370 -2.116887 0.2571312E-01 0.1038879E+00 0.1538561E-01 0.1485843E+01 -0.6412526E+01 0.2374636E-01 -0.2152075E-01 0.2225613E-02
72 -0.557990 -1.687702 0.530299 0.8402444E-02 0.3486143E-01 0.9696441E-03 0.6864527E+00 -0.1445355E+01 0.6807353E-02 -0.4899347E-02 0.1908006E-02
73 -1.677889 0.543741 -0.547478 0.8762102E-02 0.3662733E-01 0.1058046E-02 0.7006295E+00 -0.1432862E+01 0.7173812E-02 -0.5190793E-02 0.1983019E-02
75 1.328618 -2.104946 1.038232 0.2423743E-01 0.9610566E-01 0.1224435E-01 0.1455487E+01 -0.3594906E+01 0.2184597E-01 -0.1966552E-01 0.2180448E-02
76 1.039243 2.105549 -1.337772 0.2417906E-01 0.9553636E-01 0.1197979E-01 0.1458288E+01 -0.3406897E+01 0.2172771E-01 -0.1957133E-01 0.2156382E-02
77 1.187456 -1.171518 2.120756 0.2590906E-01 0.1049701E+00 0.1573755E-01 0.1489248E+01 -0.6577682E+01 0.2400861E-01 -0.2177471E-01 0.2233904E-02
78 -0.511532 1.697472 -0.568751 0.8504239E-02 0.3527638E-01 0.9957046E-03 0.6921310E+00 -0.1448382E+01 0.6896725E-02 -0.4974355E-02 0.1922370E-02
79 0.094601 0.106246 -2.908445 0.4911993E-02 0.2022143E-01 0.4847403E-03 0.4836867E+00 -0.4180845E+01 0.3777773E-02 -0.2500189E-02 0.1277584E-02
81 1.992598 2.004086 -2.004346 0.1246894E-01 0.5908826E-01 0.2075631E-02 0.7819183E+00 -0.1159604E+01 0.1177314E-01 -0.8774205E-02 0.2998931E-02
83 0.550874 1.688286 0.533524 0.8849641E-02 0.3695474E-01 0.1079431E-02 0.7060234E+00 -0.1435145E+01 0.7246245E-02 -0.5253805E-02 0.1992441E-02
85 1.754380 1.753540 1.754072 0.1235597E-01 0.6230991E-01 0.2584374E-02 0.7303271E+00 -0.1242147E+01 0.1228109E-01 -0.8984710E-02 0.3296383E-02
86 0.106731 2.913365 -0.113845 0.4969491E-02 0.2046919E-01 0.4924668E-03 0.4871906E+00 -0.3808474E+01 0.3827048E-02 -0.2536799E-02 0.1290249E-02
88 -1.330755 1.042184 2.100947 0.2397715E-01 0.9466745E-01 0.1183908E-01 0.1451249E+01 -0.3528599E+01 0.2150233E-01 -0.1933779E-01 0.2164537E-02
90 0.532442 0.552639 1.685574 0.8802312E-02 0.3667530E-01 0.1064105E-02 0.7050730E+00 -0.1436076E+01 0.7189999E-02 -0.5211172E-02 0.1978827E-02
91 2.003024 -2.004570 1.989996 0.1246571E-01 0.5904296E-01 0.2077727E-02 0.7821796E+00 -0.1161404E+01 0.1176475E-01 -0.8768763E-02 0.2995988E-02
96 1.046758 1.328857 -2.105621 0.2422005E-01 0.9593716E-01 0.1222833E-01 0.1456301E+01 -0.3634898E+01 0.2181092E-01 -0.1963755E-01 0.2173371E-02
99 -1.749760 1.765977 -1.763166 0.1224988E-01 0.6184236E-01 0.2547091E-02 0.7253483E+00 -0.1247850E+01 0.1217611E-01 -0.8891635E-02 0.3284478E-02
100 0.559446 -1.688390 -0.530584 0.8391042E-02 0.3464871E-01 0.9607652E-03 0.6891057E+00 -0.1448679E+01 0.6769645E-02 -0.4877112E-02 0.1892533E-02
106 -2.104113 1.039442 1.326830 0.2424477E-01 0.9613016E-01 0.1225788E-01 0.1455851E+01 -0.3605672E+01 0.2185299E-01 -0.1967345E-01 0.2179547E-02
114 1.687389 0.529639 0.552029 0.8885399E-02 0.3712535E-01 0.1089953E-02 0.7075179E+00 -0.1435700E+01 0.7282011E-02 -0.5282684E-02 0.1999327E-02
115 -0.106697 0.094453 2.909154 0.4922619E-02 0.2026377E-01 0.4864332E-03 0.4844177E+00 -0.4118640E+01 0.3786300E-02 -0.2506658E-02 0.1279642E-02
116 -0.517374 0.567755 -1.694610 0.8420940E-02 0.3481162E-01 0.9704745E-03 0.6899588E+00 -0.1449336E+01 0.6802712E-02 -0.4902517E-02 0.1900194E-02
117 1.764900 -1.762606 -1.751348 0.1225192E-01 0.6185998E-01 0.2548579E-02 0.7253430E+00 -0.1248117E+01 0.1217957E-01 -0.8894140E-02 0.3285427E-02
118 1.697809 -0.566275 -0.517235 0.8470503E-02 0.3510090E-01 0.9855983E-03 0.6909982E+00 -0.1448127E+01 0.6860761E-02 -0.4946297E-02 0.1914464E-02
121 0.550690 -0.532180 -1.683458 0.8843065E-02 0.3701695E-01 0.1082089E-02 0.7039641E+00 -0.1434210E+01 0.7255267E-02 -0.5256296E-02 0.1998971E-02
123 2.126987 1.183505 -1.178651 0.2613908E-01 0.1061550E+00 0.1611764E-01 0.1494480E+01 -0.6686939E+01 0.2430276E-01 -0.2206678E-01 0.2235980E-02
125 2.913156 -0.113332 0.100099 0.4967541E-02 0.2045738E-01 0.4945532E-03 0.4871533E+00 -0.3996729E+01 0.3824808E-02 -0.2535271E-02 0.1289536E-02
140 -0.567544 -0.514435 1.692304 0.8459951E-02 0.3516133E-01 0.9882205E-03 0.6883789E+00 -0.1447292E+01 0.6868736E-02 -0.4947138E-02 0.1921598E-02
168 2.104144 -1.324081 1.048184 0.2403906E-01 0.9503879E-01 0.1202473E-01 0.1451804E+01 -0.3677762E+01 0.2158887E-01 -0.1941804E-01 0.2170827E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 156 1 13 2.449108 2.450178 27
2 163 1 24 1.928616 1.929022 23
3 161 1 26 1.928043 1.928495 26
4 120 1 33 1.939972 1.940593 23
5 176 1 39 1.939641 1.940256 23
6 165 1 41 1.724037 1.724039 20
7 160 2 14 2.456091 2.457158 29
8 155 2 21 1.934405 1.934819 25
9 175 2 28 1.921996 1.922411 23
10 162 2 36 1.945033 1.945661 23
11 69 2 37 1.933607 1.934220 23
12 164 2 42 1.723661 1.723662 21
13 110 3 15 2.503240 2.504180 29
14 143 3 23 1.933565 1.934112 27
15 55 3 25 1.941341 1.941886 25
16 80 3 34 1.943372 1.944193 23
17 87 3 40 1.952024 1.952852 23
18 146 3 43 1.712547 1.712556 22
19 144 4 16 2.455874 2.456943 29
20 166 4 22 1.927203 1.927581 23
21 89 4 27 1.934837 1.935210 23
22 145 4 35 1.932772 1.933427 26
23 109 4 38 1.941533 1.942200 26
24 154 4 44 1.723337 1.723341 22
25 101 5 13 2.502537 2.503481 29
26 167 5 18 1.936819 1.937365 23
27 178 5 28 1.939841 1.940379 23
28 169 5 29 1.945114 1.945930 23
29 92 5 39 1.946757 1.947594 25
30 103 5 45 1.712548 1.712557 22
31 94 6 15 2.445977 2.447053 27
32 127 6 20 1.936190 1.936608 27
33 98 6 27 1.926302 1.926732 27
34 128 6 31 1.943865 1.944531 25
35 97 6 40 1.932779 1.933431 25
36 129 6 46 1.723614 1.723619 24
37 138 7 16 2.447388 2.448460 27
38 131 7 19 1.929851 1.930263 26
39 174 7 25 1.925025 1.925442 23
40 132 7 32 1.943543 1.944161 23
41 170 7 38 1.938871 1.939494 23
42 56 7 47 1.723832 1.723835 21
43 60 8 14 2.503250 2.504197 29
44 64 8 17 1.930951 1.931521 23
45 158 8 26 1.937130 1.937670 25
46 159 8 30 1.946513 1.947350 26
47 108 8 37 1.952008 1.952836 23
48 61 8 48 1.712801 1.712808 20
49 141 9 14 2.456347 2.457416 29
50 153 9 19 1.930798 1.931169 23
51 133 9 23 1.930163 1.930578 23
52 177 9 30 1.938316 1.938930 23
53 139 9 36 1.935307 1.935971 26
54 104 9 49 1.723575 1.723576 21
55 130 10 16 2.504784 2.505721 29
56 152 10 17 1.933812 1.934383 23
57 142 10 24 1.939748 1.940287 26
58 107 10 32 1.943579 1.944403 23
59 134 10 35 1.950617 1.951438 23
60 105 10 50 1.712764 1.712772 20
61 148 11 13 2.455485 2.456551 29
62 149 11 20 1.925211 1.925590 23
63 137 11 22 1.931930 1.932349 26
64 157 11 29 1.937447 1.938100 25
65 179 11 33 1.941851 1.942480 23
66 150 11 51 1.723410 1.723414 22
67 126 12 15 2.448343 2.449411 27
68 124 12 18 1.928861 1.929274 23
69 172 12 21 1.928987 1.929356 23
70 151 12 31 1.938855 1.939483 23
71 122 12 34 1.941661 1.942273 23
72 136 12 52 1.723809 1.723812 21
73 147 13 53 1.556505 1.556519 23
74 171 14 53 1.556485 1.556496 21
75 113 15 53 1.556648 1.556657 21
76 135 16 53 1.556365 1.556380 23

Timing

Factor
Cpu 52587.66
System 409.19
Elapsed 53891.70


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