GENERAL INFO

Title: /AsMoW As01Mo03W09O40-0H-iso-433
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115676
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo3O40W9
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 1.48
System 0.06
Elapsed 1.89

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.56
System 0.08
Elapsed 2.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.98
System 0.05
Elapsed 1.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.10

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -399.8540 eV
Kinetic Energy 414.2574 eV
Coulomb (Steric+OrbInt) Energy -82.7508 eV
XC Energy -376.6222 eV
Solvation -10.3001 eV
Total Bonding Energy -455.2698 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073706
Orthogonalized Fragments: 0.00054929037591
SCF: 0.00032040437561

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
-0.66163240 0.10922842 0.88448861 1.10995873

Quadrupole moment

XX YY ZZ XY XZ YZ
3.89389702 0.21583984 3.71008657 0.27901551 -0.21188065 -4.17291253

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.745664 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.502 41.690 228.803 319.995
Internal Energy (kcal.mol-1): 0.889 0.889 123.778 125.556
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.669 228.630
G (kJ.mol-1 // kcal.mol-1) -43798.2 // -10468

QTAIM

Geometry in the CP search

Atom x y z
W 0.117697 -2.537914 2.564603
W -0.116256 -2.544614 -2.561168
W 0.103037 2.546177 -2.560660
W -0.102451 2.532066 2.562976
W 2.540558 -2.554271 0.103991
W 2.547282 2.559287 -0.115217
W -2.565603 -0.109885 -2.530952
W -2.567092 0.109590 2.531954
W 2.554653 0.108869 -2.551072
Mo -2.553089 2.586213 0.109380
Mo -2.551071 -2.583580 -0.098493
Mo 2.585072 -0.103748 2.554892
O 0.976903 -0.991123 0.970282
O -0.976378 -0.973059 -0.989107
O 0.978452 0.978768 -0.973780
O -0.973003 0.970143 0.986966
O -3.010179 -1.154115 1.148160
O 2.998607 -1.148450 -1.142487
O -2.998881 1.157425 -1.154582
O 3.006959 1.163152 1.156286
O 1.160724 -1.150409 -3.000076
O 1.156542 1.151381 3.012763
O -1.147399 1.148966 -2.996696
O -1.156379 -1.149178 2.988293
O -1.151042 3.013208 -1.166134
O -1.151637 -3.007069 1.159311
O 1.146522 2.988175 1.152197
O 1.144437 -2.997799 -1.154851
O 3.414019 -1.524636 1.516260
O -3.411822 -1.520785 -1.518078
O 3.413409 1.513755 -1.505140
O -3.417628 1.518504 1.509625
O 1.517342 -1.513826 3.416780
O 1.523906 1.513575 -3.408998
O -1.523203 1.513116 3.406663
O -1.512799 -1.509596 -3.413372
O -1.513059 -3.417458 -1.526571
O -1.510762 3.412871 1.517970
O 1.511187 -3.411378 1.517494
O 1.510550 3.411260 -1.515910
O -0.203981 -3.734106 3.763919
O 0.206358 -3.740033 -3.760451
O -0.209773 3.739840 -3.763950
O 0.211692 3.734971 3.757562
O 3.736869 -3.753655 -0.216415
O 3.739550 3.761513 0.207167
O -3.743609 3.774048 -0.213196
O -3.741931 -3.773019 0.217875
O -3.760403 0.209704 -3.732733
O -3.764262 -0.209780 3.731060
O 3.774257 0.213085 3.745452
O 3.758947 -0.211230 -3.741322
As -0.001937 -0.005544 0.001627

Total CPs

Type CP Number
3,-3 53
3,+3 10
3,-1 82
3,+1 40

CP type: (3,-3) Atom

CP # x y z rho
1 0.117697 -2.537914 2.564603 0.4361414E+07
2 -0.116256 -2.544614 -2.561168 0.4361414E+07
3 0.103037 2.546177 -2.560660 0.4361414E+07
4 -0.102451 2.532066 2.562976 0.4361414E+07
5 2.540558 -2.554271 0.103991 0.4361414E+07
6 2.547282 2.559287 -0.115217 0.4361414E+07
7 -2.565603 -0.109885 -2.530952 0.4361414E+07
8 -2.567092 0.109590 2.531954 0.4361414E+07
9 2.554653 0.108869 -2.551072 0.4361414E+07
10 -2.553089 2.586213 0.109380 0.1240648E+06
11 -2.551071 -2.583580 -0.098493 0.1240647E+06
12 2.585072 -0.103748 2.554892 0.1240648E+06
13 0.976903 -0.991123 0.970282 0.3190224E+03
14 -0.976378 -0.973059 -0.989107 0.3190232E+03
15 0.978452 0.978768 -0.973780 0.3190127E+03
16 -0.973003 0.970143 0.986966 0.3190243E+03
17 -3.010179 -1.154115 1.148160 0.3189437E+03
18 2.998607 -1.148450 -1.142487 0.3188723E+03
19 -2.998881 1.157425 -1.154582 0.3189419E+03
20 3.006959 1.163152 1.156286 0.3189470E+03
21 1.160724 -1.150409 -3.000076 0.3188708E+03
22 1.156542 1.151381 3.012763 0.3189433E+03
23 -1.147399 1.148966 -2.996696 0.3188776E+03
24 -1.156379 -1.149178 2.988293 0.3188765E+03
25 -1.151042 3.013208 -1.166134 0.3189441E+03
26 -1.151637 -3.007069 1.159311 0.3189504E+03
27 1.146522 2.988175 1.152197 0.3188763E+03
28 1.144437 -2.997799 -1.154851 0.3188726E+03
29 3.414019 -1.524636 1.516260 0.3190533E+03
30 -3.411822 -1.520785 -1.518078 0.3190484E+03
31 3.413409 1.513755 -1.505140 0.3189802E+03
32 -3.417628 1.518504 1.509625 0.3190486E+03
33 1.517342 -1.513826 3.416780 0.3190486E+03
34 1.523906 1.513575 -3.408998 0.3189796E+03
35 -1.523203 1.513116 3.406663 0.3189869E+03
36 -1.512799 -1.509596 -3.413372 0.3189874E+03
37 -1.513059 -3.417458 -1.526571 0.3190504E+03
38 -1.510762 3.412871 1.517970 0.3190559E+03
39 1.511187 -3.411378 1.517494 0.3189872E+03
40 1.510550 3.411260 -1.515910 0.3189805E+03
41 -0.203981 -3.734106 3.763919 0.3194061E+03
42 0.206358 -3.740033 -3.760451 0.3194071E+03
43 -0.209773 3.739840 -3.763950 0.3194061E+03
44 0.211692 3.734971 3.757562 0.3194057E+03
45 3.736869 -3.753655 -0.216415 0.3194061E+03
46 3.739550 3.761513 0.207167 0.3194062E+03
47 -3.743609 3.774048 -0.213196 0.3195566E+03
48 -3.741931 -3.773019 0.217875 0.3195560E+03
49 -3.760403 0.209704 -3.732733 0.3194041E+03
50 -3.764262 -0.209780 3.731060 0.3194054E+03
51 3.774257 0.213085 3.745452 0.3195573E+03
52 3.758947 -0.211230 -3.741322 0.3194071E+03
53 -0.001937 -0.005544 0.001627 0.4276077E+05

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.320155 0.001551 0.000208 0.4672000E-02 0.1900390E-01 0.1739518E-03 0.4734512E+00 -0.3246529E+00 0.3542209E-02 -0.2333443E-02 0.1208766E-02
86 0.011514 0.004201 -2.322018 0.4805421E-02 0.1963979E-01 0.1854752E-03 0.4801334E+00 -0.2818584E+00 0.3666204E-02 -0.2422460E-02 0.1243745E-02
88 0.031054 -0.019672 2.326314 0.4738416E-02 0.1931827E-01 0.1813221E-03 0.4768336E+00 -0.3299410E+00 0.3603529E-02 -0.2377490E-02 0.1226039E-02
90 -1.121186 -1.122168 1.089900 0.5292929E-02 0.2049445E-01 0.1523067E-03 0.5405099E+00 -0.3872512E-01 0.3877302E-02 -0.2630992E-02 0.1246310E-02
103 -1.110379 1.124435 -1.090098 0.5230338E-02 0.2029184E-01 0.1495883E-03 0.5351900E+00 -0.6151643E-01 0.3834472E-02 -0.2595985E-02 0.1238487E-02
107 -0.023608 2.319551 0.004838 0.4688265E-02 0.1915941E-01 0.1764600E-03 0.4723363E+00 -0.3157293E+00 0.3570305E-02 -0.2350758E-02 0.1219547E-02
114 -0.027842 -2.327212 -0.016042 0.4751128E-02 0.1939802E-01 0.1824874E-03 0.4769983E+00 -0.3227512E+00 0.3618538E-02 -0.2387570E-02 0.1230967E-02
121 1.106434 -1.104803 -1.112953 0.5362344E-02 0.2089240E-01 0.1576301E-03 0.5418545E+00 -0.1634939E-01 0.3953760E-02 -0.2684420E-02 0.1269340E-02
123 2.318959 0.000250 0.019078 0.4717040E-02 0.1927002E-01 0.1777622E-03 0.4744389E+00 -0.3076895E+00 0.3592605E-02 -0.2367705E-02 0.1224900E-02
126 1.121323 1.084996 1.118339 0.5230442E-02 0.2030014E-01 0.1496929E-03 0.5349889E+00 -0.4619708E-01 0.3835872E-02 -0.2596708E-02 0.1239164E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.732465 -0.531574 -1.722314 0.4878082E-01 0.2003092E+00 0.9743290E-01 0.2240410E+01 0.1135104E-01 0.5208381E-01 -0.5409033E-01 -0.2006512E-02
62 -3.215359 -0.062689 3.181351 0.2527295E+00 0.9204156E+00 0.3449628E+01 0.7563493E+01 0.1324901E-02 0.4434675E+00 -0.6568310E+00 -0.2133636E+00
63 -1.730222 -1.744486 -0.535647 0.4175940E-01 0.1766810E+00 0.7156860E-01 0.1960411E+01 0.7473503E-02 0.4387881E-01 -0.4358737E-01 0.2914456E-03
64 -3.188562 -3.220179 0.069977 0.2427461E+00 0.8625005E+00 0.3110919E+01 0.7546997E+01 0.4886512E-03 0.4149705E+00 -0.6143158E+00 -0.1993453E+00
66 -3.000963 0.859006 1.976354 0.1450330E+00 0.5704797E+00 0.1115042E+01 0.4835978E+01 0.4058502E-01 0.2100311E+00 -0.2774423E+00 -0.6741116E-01
67 -2.987938 2.009204 0.846724 0.1285952E+00 0.5029369E+00 0.8403241E+00 0.4488912E+01 0.4375835E-01 0.1778912E+00 -0.2300481E+00 -0.5215692E-01
68 -2.983429 -2.009385 -0.845736 0.1257220E+00 0.4909345E+00 0.7982193E+00 0.4428687E+01 0.4148709E-01 0.1724139E+00 -0.2220941E+00 -0.4968026E-01
69 -2.775268 -1.825367 0.558420 0.1278138E+00 0.5363620E+00 0.8854511E+00 0.4166629E+01 0.7127891E-02 0.1825112E+00 -0.2309319E+00 -0.4842072E-01
72 -2.997454 -0.860745 -1.980294 0.1471122E+00 0.5779497E+00 0.1148640E+01 0.4888072E+01 0.4323480E-01 0.2140358E+00 -0.2835841E+00 -0.6954836E-01
73 -3.190392 3.221924 -0.062532 0.2428628E+00 0.8624136E+00 0.3112882E+01 0.7553805E+01 0.4780027E-03 0.4151733E+00 -0.6147432E+00 -0.1995699E+00
74 -2.770122 1.828693 -0.556242 0.1254245E+00 0.5265631E+00 0.8499136E+00 0.4112762E+01 0.6457816E-02 0.1779950E+00 -0.2243493E+00 -0.4635427E-01
76 -3.212549 0.062479 -3.181777 0.2525491E+00 0.9204942E+00 0.3446363E+01 0.7553850E+01 0.1433403E-02 0.4431355E+00 -0.6561475E+00 -0.2130119E+00
77 -2.779366 0.565916 -1.793971 0.1468312E+00 0.6167566E+00 0.1215677E+01 0.4565935E+01 0.1196868E-01 0.2201290E+00 -0.2860689E+00 -0.6593989E-01
78 -2.898778 -0.001338 -0.005332 0.5378754E-02 0.2150267E-01 0.6406106E-03 0.5291638E+00 0.2610995E+01 0.4057881E-02 -0.2740093E-02 0.1317788E-02
79 -1.990490 -3.001838 -0.852067 0.1314506E+00 0.5151898E+00 0.8835268E+00 0.4545517E+01 0.4850821E-01 0.1834401E+00 -0.2380828E+00 -0.5464269E-01
80 0.025813 -2.894244 0.033328 0.5437908E-02 0.2179362E-01 0.6493683E-03 0.5317045E+00 0.3119329E+01 0.4115093E-02 -0.2781782E-02 0.1333311E-02
85 -1.989554 3.001324 0.853068 0.1364052E+00 0.5350081E+00 0.9588134E+00 0.4655549E+01 0.5307865E-01 0.1929495E+00 -0.2521470E+00 -0.5919750E-01
87 -1.993531 -0.852023 -2.981322 0.1365402E+00 0.5375191E+00 0.9770017E+00 0.4641448E+01 0.3049652E-01 0.1935393E+00 -0.2526988E+00 -0.5915953E-01
92 -1.812770 -0.559033 2.759137 0.1378381E+00 0.5814440E+00 0.1065808E+01 0.4359003E+01 0.7578380E-02 0.2025122E+00 -0.2596633E+00 -0.5715118E-01
96 -1.999627 0.854140 2.978460 0.1384189E+00 0.5454033E+00 0.1007504E+01 0.4679732E+01 0.3236101E-01 0.1972481E+00 -0.2581454E+00 -0.6089728E-01
97 -1.729469 1.744283 0.539909 0.4146199E-01 0.1757175E+00 0.7048792E-01 0.1947819E+01 0.9425798E-02 0.4354731E-01 -0.4316527E-01 0.3820480E-03
101 0.562822 -1.799235 -2.778479 0.1392159E+00 0.5872292E+00 0.1088625E+01 0.4388204E+01 0.8305006E-02 0.2052416E+00 -0.2636759E+00 -0.5843429E-01
102 -0.857984 -2.990591 -1.998710 0.1423261E+00 0.5592669E+00 0.1069582E+01 0.4780446E+01 0.3629261E-01 0.2046088E+00 -0.2694010E+00 -0.6479213E-01
105 -0.037396 0.040005 2.891208 0.5420780E-02 0.2173270E-01 0.6414010E-03 0.5303988E+00 0.3538494E+01 0.4102408E-02 -0.2771641E-02 0.1330767E-02
106 -0.857827 1.978051 2.992862 0.1434713E+00 0.5657457E+00 0.1090508E+01 0.4789241E+01 0.3866086E-01 0.2071865E+00 -0.2729365E+00 -0.6575005E-01
108 -0.858826 -1.981600 -2.995952 0.1454284E+00 0.5734287E+00 0.1123023E+01 0.4832986E+01 0.4037143E-01 0.2110453E+00 -0.2787335E+00 -0.6768814E-01
112 -0.560551 -1.795213 2.773921 0.1424769E+00 0.6014011E+00 0.1144769E+01 0.4453379E+01 0.9244794E-02 0.2118280E+00 -0.2733057E+00 -0.6147770E-01
113 -0.536259 -1.720974 -1.737005 0.4803721E-01 0.1967618E+00 0.9355914E-01 0.2223150E+01 0.1253494E-01 0.5101991E-01 -0.5284939E-01 -0.1829473E-02
116 -0.849458 2.981479 1.995649 0.1362659E+00 0.5354308E+00 0.9719118E+00 0.4643961E+01 0.3087834E-01 0.1928434E+00 -0.2518292E+00 -0.5898574E-01
117 0.016055 0.009480 -2.890499 0.5493753E-02 0.2201852E-01 0.6650427E-03 0.5353120E+00 0.3002934E+01 0.4160869E-02 -0.2817108E-02 0.1343761E-02
118 -0.527990 1.713188 1.736984 0.4803837E-01 0.1965378E+00 0.9350469E-01 0.2225772E+01 0.1226918E-01 0.5098332E-01 -0.5283219E-01 -0.1848867E-02
119 -0.469508 0.464165 0.476927 0.1881525E+00 0.5228054E+00 0.1418981E+01 0.8143098E+01 0.2738419E-02 0.2645199E+00 -0.3983384E+00 -0.1338185E+00
122 0.038990 2.893056 -0.049268 0.5389283E-02 0.2165551E-01 0.6343921E-03 0.5271447E+00 0.4061267E+01 0.4084901E-02 -0.2755924E-02 0.1328976E-02
127 0.057769 -3.192000 -3.210656 0.2530635E+00 0.9211188E+00 0.3457493E+01 0.7574375E+01 0.1149439E-02 0.4442239E+00 -0.6581681E+00 -0.2139442E+00
128 0.554248 -2.769499 -1.809436 0.1387917E+00 0.5849259E+00 0.1080246E+01 0.4383134E+01 0.8544440E-02 0.2043130E+00 -0.2623945E+00 -0.5808153E-01
129 -0.055830 -3.185749 3.214023 0.2527984E+00 0.9206518E+00 0.3451495E+01 0.7564991E+01 0.1344337E-02 0.4436387E+00 -0.6571145E+00 -0.2134758E+00
130 1.808913 -0.561437 -2.773896 0.1426376E+00 0.6014875E+00 0.1147017E+01 0.4461111E+01 0.8587746E-02 0.2120522E+00 -0.2737325E+00 -0.6168032E-01
132 0.537201 -1.726973 1.729006 0.4823544E-01 0.1977016E+00 0.9456257E-01 0.2227820E+01 0.1156754E-01 0.5130208E-01 -0.5317876E-01 -0.1876682E-02
133 0.531955 1.725350 -1.729736 0.4672168E-01 0.1906937E+00 0.8713709E-01 0.2190151E+01 0.1143119E-01 0.4918430E-01 -0.5069516E-01 -0.1510861E-02
135 0.568763 1.792550 2.785599 0.1463780E+00 0.6142799E+00 0.1206609E+01 0.4560790E+01 0.1153436E-01 0.2191134E+00 -0.2846568E+00 -0.6554341E-01
137 0.561520 2.759182 1.808478 0.1400314E+00 0.5910458E+00 0.1103428E+01 0.4402517E+01 0.7566086E-02 0.2069280E+00 -0.2660946E+00 -0.5916655E-01
138 -0.065734 3.192719 -3.212403 0.2532654E+00 0.9189556E+00 0.3454844E+01 0.7602300E+01 0.1279726E-02 0.4442499E+00 -0.6587610E+00 -0.2145110E+00
139 0.066988 3.183528 3.209899 0.2528118E+00 0.9201943E+00 0.3450690E+01 0.7569417E+01 0.1410042E-02 0.4435880E+00 -0.6571274E+00 -0.2135394E+00
140 -0.564186 2.778390 -1.813994 0.1424090E+00 0.5973991E+00 0.1137607E+01 0.4479653E+01 0.9813236E-02 0.2110724E+00 -0.2727950E+00 -0.6172260E-01
143 0.469372 -0.481036 0.467686 0.1878965E+00 0.5223838E+00 0.1414867E+01 0.8131197E+01 0.3007823E-02 0.2640475E+00 -0.3974991E+00 -0.1334516E+00
144 0.850463 2.986885 -1.993149 0.1386968E+00 0.5465416E+00 0.1011328E+01 0.4685623E+01 0.3255125E-01 0.1977940E+00 -0.2589525E+00 -0.6115854E-01
146 0.857841 1.985189 -2.992692 0.1400720E+00 0.5527806E+00 0.1035010E+01 0.4709546E+01 0.3373444E-01 0.2006028E+00 -0.2630105E+00 -0.6240768E-01
148 0.862375 -1.981089 2.999839 0.1468842E+00 0.5780553E+00 0.1146700E+01 0.4874563E+01 0.4195086E-01 0.2137495E+00 -0.2829852E+00 -0.6923569E-01
150 1.729048 0.534762 -1.725131 0.4701534E-01 0.1920727E+00 0.8852749E-01 0.2197253E+01 0.1126908E-01 0.4959681E-01 -0.5117543E-01 -0.1578625E-02
151 1.793568 -2.774228 -0.565985 0.1426557E+00 0.6014294E+00 0.1146917E+01 0.4462488E+01 0.7756443E-02 0.2120662E+00 -0.2737751E+00 -0.6170886E-01
152 1.798330 2.771392 0.559021 0.1405690E+00 0.5924918E+00 0.1110488E+01 0.4419909E+01 0.8601848E-02 0.2078636E+00 -0.2676043E+00 -0.5974067E-01
153 1.747078 -0.539433 1.729265 0.4137997E-01 0.1750818E+00 0.7000336E-01 0.1948449E+01 0.8864989E-02 0.4339439E-01 -0.4301832E-01 0.3760664E-03
154 1.827522 0.557495 2.778300 0.1264199E+00 0.5303626E+00 0.8640267E+00 0.4137447E+01 0.6652703E-02 0.1798249E+00 -0.2270591E+00 -0.4723424E-01
155 1.994190 0.855535 -2.988680 0.1431289E+00 0.5645000E+00 0.1084815E+01 0.4780734E+01 0.3622744E-01 0.2065302E+00 -0.2719354E+00 -0.6540519E-01
156 1.720592 -1.734553 0.527337 0.4904505E-01 0.2012720E+00 0.9862632E-01 0.2249858E+01 0.1157551E-01 0.5241339E-01 -0.5450878E-01 -0.2095392E-02
157 1.981069 -2.991112 0.855029 0.1413384E+00 0.5569058E+00 0.1054581E+01 0.4745317E+01 0.3675122E-01 0.2029299E+00 -0.2666334E+00 -0.6370345E-01
159 1.725529 1.731066 -0.535148 0.4768513E-01 0.1955944E+00 0.9205358E-01 0.2209166E+01 0.1188847E-01 0.5060325E-01 -0.5230791E-01 -0.1704655E-02
160 1.983524 2.993919 -0.859758 0.1439746E+00 0.5677532E+00 0.1098363E+01 0.4800245E+01 0.3765548E-01 0.2081820E+00 -0.2744256E+00 -0.6624367E-01
161 2.768177 -1.802419 -0.559555 0.1417761E+00 0.5976837E+00 0.1131646E+01 0.4444405E+01 0.7811954E-02 0.2102951E+00 -0.2711694E+00 -0.6087421E-01
162 2.986328 -1.994908 0.853660 0.1392604E+00 0.5469869E+00 0.1019344E+01 0.4713558E+01 0.3403879E-01 0.1985917E+00 -0.2604368E+00 -0.6184502E-01
163 2.989277 1.990869 -0.853828 0.1428335E+00 0.5628137E+00 0.1078775E+01 0.4778579E+01 0.3658415E-01 0.2058627E+00 -0.2710219E+00 -0.6515926E-01
164 2.775292 1.812357 0.560638 0.1385479E+00 0.5811492E+00 0.1071425E+01 0.4398709E+01 0.1045830E-01 0.2033710E+00 -0.2614546E+00 -0.5808366E-01
165 3.206975 -0.063827 -3.195729 0.2534801E+00 0.9200499E+00 0.3461404E+01 0.7603989E+01 0.1125481E-02 0.4448437E+00 -0.6596750E+00 -0.2148312E+00
166 2.896313 0.037692 -0.022526 0.5430697E-02 0.2177859E-01 0.6491090E-03 0.5308959E+00 0.3262026E+01 0.4111522E-02 -0.2778396E-02 0.1333126E-02
168 2.789080 0.565375 1.812867 0.1334584E+00 0.5622450E+00 0.9753359E+00 0.4271667E+01 0.1416861E-01 0.1937793E+00 -0.2469974E+00 -0.5321806E-01
169 3.221556 0.065029 3.192226 0.2429357E+00 0.8625547E+00 0.3114717E+01 0.7556351E+01 0.3632464E-03 0.4153327E+00 -0.6150268E+00 -0.1996940E+00
170 2.992167 0.854938 -1.982729 0.1401043E+00 0.5520643E+00 0.1034178E+01 0.4717472E+01 0.3370486E-01 0.2005252E+00 -0.2630343E+00 -0.6250913E-01
171 3.188389 -3.203782 -0.068775 0.2528718E+00 0.9218152E+00 0.3455554E+01 0.7559098E+01 0.1175841E-02 0.4439730E+00 -0.6574922E+00 -0.2135192E+00
172 3.001034 -0.853657 1.993640 0.1337937E+00 0.5243405E+00 0.9181503E+00 0.4599662E+01 0.5096695E-01 0.1878813E+00 -0.2446775E+00 -0.5679617E-01
173 2.008215 -0.846105 2.988013 0.1267767E+00 0.4955567E+00 0.8140452E+00 0.4448896E+01 0.4181474E-01 0.1744545E+00 -0.2250198E+00 -0.5056529E-01
174 -2.785988 -0.564009 1.791207 0.1449309E+00 0.6083975E+00 0.1181271E+01 0.4529262E+01 0.1123107E-01 0.2162159E+00 -0.2803324E+00 -0.6411654E-01
175 -1.731755 0.529867 1.721716 0.4831772E-01 0.1980391E+00 0.9503254E-01 0.2230350E+01 0.1135272E-01 0.5141053E-01 -0.5331129E-01 -0.1900766E-02
176 -1.809647 2.792702 -0.563980 0.1304131E+00 0.5487533E+00 0.9268328E+00 0.4211511E+01 0.1225717E-01 0.1877539E+00 -0.2383195E+00 -0.5056559E-01
177 -0.556527 -2.770928 1.812988 0.1360349E+00 0.5700450E+00 0.1028520E+01 0.4349654E+01 0.1056372E-01 0.1983199E+00 -0.2541286E+00 -0.5580870E-01
178 -0.563030 1.798440 -2.776653 0.1450086E+00 0.6110325E+00 0.1186720E+01 0.4513758E+01 0.9202201E-02 0.2167576E+00 -0.2807571E+00 -0.6399948E-01
179 -0.471099 -0.471110 -0.476354 0.1879785E+00 0.5226536E+00 0.1416242E+01 0.8132917E+01 0.3024670E-02 0.2642214E+00 -0.3977793E+00 -0.1335580E+00
180 0.857179 -2.983895 1.995184 0.1405701E+00 0.5532131E+00 0.1041006E+01 0.4733791E+01 0.3484658E-01 0.2013187E+00 -0.2643340E+00 -0.6301538E-01
181 2.774731 -0.559755 -1.797921 0.1397688E+00 0.5882804E+00 0.1095273E+01 0.4409397E+01 0.8218763E-02 0.2061285E+00 -0.2651868E+00 -0.5905837E-01
182 -1.807652 0.558382 -2.763024 0.1352084E+00 0.5695759E+00 0.1020425E+01 0.4309243E+01 0.8581699E-02 0.1971977E+00 -0.2520014E+00 -0.5480372E-01
183 -1.808354 -2.788471 0.566112 0.1351901E+00 0.5692476E+00 0.1001881E+01 0.4310755E+01 0.1502361E-01 0.1971199E+00 -0.2519279E+00 -0.5480799E-01
184 0.470237 0.468481 -0.467755 0.1861344E+00 0.5149258E+00 0.1380661E+01 0.8120440E+01 0.4988530E-03 0.2600470E+00 -0.3913625E+00 -0.1313155E+00
185 3.193000 3.210396 0.058736 0.2532043E+00 0.9203085E+00 0.3457250E+01 0.7588074E+01 0.1249121E-02 0.4443584E+00 -0.6586397E+00 -0.2142813E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -0.546145 1.668238 -0.524203 0.8603174E-02 0.3329782E-01 0.9000834E-03 0.7475299E+00 -0.1465604E+01 0.6586766E-02 -0.4849077E-02 0.1737688E-02
57 -0.522973 0.535208 -1.660752 0.9059570E-02 0.3541285E-01 0.1007417E-02 0.7661226E+00 -0.1453731E+01 0.7032582E-02 -0.5211953E-02 0.1820630E-02
58 -2.893014 -0.175136 -0.173958 0.5338076E-02 0.2201331E-01 0.5351575E-03 0.5103903E+00 -0.2607701E+01 0.4137026E-02 -0.2770724E-02 0.1366302E-02
59 -0.525361 -0.543213 1.655387 0.9151662E-02 0.3559385E-01 0.1026643E-02 0.7751840E+00 -0.1464001E+01 0.7081966E-02 -0.5265470E-02 0.1816497E-02
60 -1.661077 0.546217 -0.522099 0.8804367E-02 0.3410682E-01 0.9514895E-03 0.7584649E+00 -0.1474906E+01 0.6762338E-02 -0.4997971E-02 0.1764367E-02
61 0.166965 0.160223 -2.884763 0.5466192E-02 0.2250530E-01 0.5726797E-03 0.5193615E+00 -0.2953187E+01 0.4237899E-02 -0.2849474E-02 0.1388426E-02
65 -2.894776 0.178427 0.169367 0.5334080E-02 0.2200905E-01 0.5323456E-03 0.5098524E+00 -0.2546847E+01 0.4135732E-02 -0.2769201E-02 0.1366531E-02
70 -1.750056 -1.747081 1.730370 0.1225687E-01 0.6197199E-01 0.2549000E-02 0.7245200E+00 -0.1243931E+01 0.1219950E-01 -0.8905994E-02 0.3293501E-02
71 -2.162157 -1.402681 -1.060767 0.2780536E-01 0.1117373E+00 0.1634832E-01 0.1573847E+01 -0.3227682E+01 0.2595027E-01 -0.2396622E-01 0.1984048E-02
75 -0.188095 2.890826 0.175365 0.5315048E-02 0.2208693E-01 0.5219494E-03 0.5050368E+00 -0.2292137E+01 0.4145935E-02 -0.2770137E-02 0.1375798E-02
81 -0.164687 -0.170399 -2.883531 0.5449416E-02 0.2246525E-01 0.5542911E-03 0.5176288E+00 -0.2572566E+01 0.4228737E-02 -0.2841160E-02 0.1387577E-02
82 -0.192530 -2.891365 -0.183412 0.5364526E-02 0.2229692E-01 0.5307852E-03 0.5080665E+00 -0.2278217E+01 0.4188167E-02 -0.2802103E-02 0.1386064E-02
83 -1.743144 1.750106 -1.737534 0.1226349E-01 0.6202759E-01 0.2555704E-02 0.7245225E+00 -0.1247801E+01 0.1221045E-01 -0.8913998E-02 0.3296450E-02
84 0.530492 1.651729 0.532587 0.9061678E-02 0.3541180E-01 0.1010270E-02 0.7664423E+00 -0.1457215E+01 0.7032847E-02 -0.5212742E-02 0.1820104E-02
89 -1.664929 -0.547733 0.523097 0.8789719E-02 0.3395523E-01 0.9425376E-03 0.7597397E+00 -0.1474118E+01 0.6734086E-02 -0.4979364E-02 0.1754722E-02
91 -1.364105 2.162653 1.090703 0.2780519E-01 0.1125406E+00 0.1735168E-01 0.1562596E+01 -0.4159779E+01 0.2608409E-01 -0.2403302E-01 0.2051071E-02
93 -1.249689 -1.200297 -2.176558 0.2963755E-01 0.1224569E+00 0.2203745E-01 0.1597229E+01 -0.9052621E+01 0.2855913E-01 -0.2650405E-01 0.2055087E-02
94 0.188709 -0.181793 2.891308 0.5344812E-02 0.2217429E-01 0.5247068E-03 0.5077511E+00 -0.2270705E+01 0.4164841E-02 -0.2786109E-02 0.1378732E-02
95 -2.162430 1.390881 1.067972 0.2758888E-01 0.1108952E+00 0.1628425E-01 0.1565275E+01 -0.3409726E+01 0.2571509E-01 -0.2370638E-01 0.2008703E-02
98 0.147221 -2.886867 0.154360 0.5422549E-02 0.2220032E-01 0.5669117E-03 0.5195089E+00 -0.3364823E+01 0.4180607E-02 -0.2811133E-02 0.1369474E-02
99 1.212548 1.243706 -2.167995 0.2906455E-01 0.1193463E+00 0.2095316E-01 0.1586391E+01 -0.9194482E+01 0.2777979E-01 -0.2572302E-01 0.2056777E-02
100 -0.144489 0.145606 2.883576 0.5410482E-02 0.2211425E-01 0.5707389E-03 0.5195982E+00 -0.3793166E+01 0.4164480E-02 -0.2800398E-02 0.1364082E-02
104 -1.245499 1.204615 2.173041 0.2960176E-01 0.1223907E+00 0.2206453E-01 0.1594877E+01 -0.9522963E+01 0.2853171E-01 -0.2646574E-01 0.2065968E-02
109 -1.375061 -2.167141 -1.085152 0.2769534E-01 0.1115967E+00 0.1676652E-01 0.1565452E+01 -0.3721973E+01 0.2587858E-01 -0.2385800E-01 0.2020587E-02
110 -0.549675 -1.669168 0.519213 0.8822527E-02 0.3412511E-01 0.9522224E-03 0.7606661E+00 -0.1474305E+01 0.6769095E-02 -0.5006911E-02 0.1762184E-02
111 1.397992 -1.066366 2.161367 0.2754093E-01 0.1105055E+00 0.1606545E-01 0.1566246E+01 -0.3304188E+01 0.2562921E-01 -0.2363204E-01 0.1997174E-02
115 0.523061 -1.661225 -0.541838 0.9117356E-02 0.3550034E-01 0.1016892E-02 0.7723761E+00 -0.1459052E+01 0.7059208E-02 -0.5243330E-02 0.1815878E-02
120 0.539353 -0.527618 -1.662784 0.8979121E-02 0.3494247E-01 0.9821920E-03 0.7649785E+00 -0.1455203E+01 0.6937505E-02 -0.5139392E-02 0.1798113E-02
124 0.553107 0.511703 1.671183 0.8739104E-02 0.3380628E-01 0.9302321E-03 0.7557774E+00 -0.1468885E+01 0.6698965E-02 -0.4946359E-02 0.1752606E-02
125 1.746879 1.732591 1.751199 0.1227139E-01 0.6208950E-01 0.2559799E-02 0.7245767E+00 -0.1245997E+01 0.1222277E-01 -0.8923175E-02 0.3299600E-02
131 1.740962 -1.739047 -1.738176 0.1241515E-01 0.6282203E-01 0.2618354E-02 0.7301652E+00 -0.1241034E+01 0.1238161E-01 -0.9057707E-02 0.3323900E-02
134 1.188584 2.170362 -1.263164 0.2921732E-01 0.1200200E+00 0.2113771E-01 0.1591330E+01 -0.8711926E+01 0.2796131E-01 -0.2591762E-01 0.2043693E-02
136 0.133153 2.888636 -0.142598 0.5382267E-02 0.2199600E-01 0.5740073E-03 0.5178591E+00 -0.4306982E+01 0.4140617E-02 -0.2782235E-02 0.1358382E-02
141 1.666996 0.523853 0.545244 0.8667508E-02 0.3362658E-01 0.9187739E-03 0.7494699E+00 -0.1466730E+01 0.6654519E-02 -0.4902391E-02 0.1752127E-02
142 1.656936 -0.529034 -0.533893 0.9057507E-02 0.3530919E-01 0.1003780E-02 0.7680802E+00 -0.1456371E+01 0.7014877E-02 -0.5202457E-02 0.1812421E-02
145 2.171349 1.205246 -1.244303 0.2924098E-01 0.1202209E+00 0.2124354E-01 0.1590816E+01 -0.9014132E+01 0.2800553E-01 -0.2595584E-01 0.2049687E-02
147 1.207355 -2.176999 1.243376 0.2975732E-01 0.1230802E+00 0.2230003E-01 0.1599857E+01 -0.9362695E+01 0.2871798E-01 -0.2666591E-01 0.2052070E-02
149 2.892164 0.154560 -0.140362 0.5416728E-02 0.2218091E-01 0.5712532E-03 0.5190336E+00 -0.3507729E+01 0.4176512E-02 -0.2807796E-02 0.1368716E-02
158 2.165762 -1.079309 1.379847 0.2787396E-01 0.1124833E+00 0.1697983E-01 0.1569843E+01 -0.3658376E+01 0.2610477E-01 -0.2408871E-01 0.2016061E-02
167 2.890590 -0.178261 0.195467 0.5358752E-02 0.2227572E-01 0.5305163E-03 0.5076381E+00 -0.2290937E+01 0.4183787E-02 -0.2798644E-02 0.1385143E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 132 1 13 2.381734 2.383483 30
2 112 1 24 1.931676 1.932084 27
3 177 1 26 1.950939 1.951368 25
4 148 1 33 1.932347 1.933005 28
5 180 1 39 1.949664 1.950340 25
6 129 1 41 1.724155 1.724160 22
7 113 2 14 2.383479 2.385249 30
8 101 2 21 1.940908 1.941314 27
9 128 2 28 1.942279 1.942686 27
10 108 2 36 1.935936 1.936618 27
11 102 2 37 1.945073 1.945733 27
12 127 2 42 1.723771 1.723777 25
13 133 3 15 2.396104 2.397820 30
14 178 3 23 1.925075 1.925483 25
15 140 3 25 1.932753 1.933186 27
16 146 3 34 1.950594 1.951275 26
17 144 3 40 1.954729 1.955421 28
18 138 3 43 1.723539 1.723544 22
19 118 4 16 2.383542 2.385301 31
20 135 4 22 1.921890 1.922346 28
21 137 4 27 1.938625 1.939012 28
22 106 4 35 1.941289 1.941973 28
23 116 4 38 1.962446 1.963114 27
24 139 4 44 1.724152 1.724158 25
25 156 5 13 2.374639 2.376368 30
26 161 5 18 1.933870 1.934277 27
27 151 5 28 1.931465 1.931873 27
28 162 5 29 1.953864 1.954531 28
29 157 5 39 1.947364 1.948051 26
30 171 5 45 1.724048 1.724052 22
31 159 6 15 2.386713 2.388429 31
32 164 6 20 1.943506 1.943941 28
33 152 6 27 1.937114 1.937520 27
34 163 6 31 1.942987 1.943665 28
35 160 6 40 1.939745 1.940419 27
36 185 6 46 1.723596 1.723601 22
37 97 7 16 2.424563 2.426127 29
38 74 7 19 1.959022 1.959557 27
39 176 7 25 1.942935 1.943475 25
40 67 7 32 1.961662 1.962505 27
41 85 7 38 1.937507 1.938339 28
42 73 7 47 1.712410 1.712425 23
43 63 8 14 2.422112 2.423655 30
44 69 8 17 1.951485 1.952003 27
45 183 8 26 1.928686 1.929221 25
46 68 8 30 1.971204 1.972070 27
47 79 8 37 1.952492 1.953340 28
48 64 8 48 1.712601 1.712614 23
49 55 9 14 2.376550 2.378295 30
50 77 9 19 1.920469 1.920926 27
51 182 9 23 1.952672 1.953051 25
52 72 9 30 1.932004 1.932666 27
53 87 9 36 1.961186 1.961863 27
54 76 9 49 1.724517 1.724523 25
55 175 10 16 2.380895 2.382607 27
56 174 10 17 1.925659 1.926114 25
57 92 10 24 1.944956 1.945339 27
58 66 10 32 1.937422 1.938091 26
59 96 10 35 1.955685 1.956359 28
60 62 10 50 1.724259 1.724264 23
61 153 11 13 2.425825 2.427379 29
62 168 11 20 1.933682 1.934214 27
63 154 11 22 1.955938 1.956467 28
64 172 11 29 1.945464 1.946298 25
65 173 11 33 1.967541 1.968392 23
66 169 11 51 1.712302 1.712314 22
67 150 12 15 2.393529 2.395246 30
68 181 12 18 1.939602 1.940004 25
69 130 12 21 1.931430 1.931839 27
70 170 12 31 1.950677 1.951368 26
71 155 12 34 1.942080 1.942757 26
72 165 12 52 1.723218 1.723223 22
73 143 13 53 1.693454 1.693458 25
74 179 14 53 1.693274 1.693276 24
75 184 15 53 1.697484 1.697485 23
76 119 16 53 1.692875 1.692878 23
77 78 17 19 3.262816 3.271548 35
78 166 18 20 3.260051 3.270004 35
79 117 21 23 3.258001 3.267051 35
80 105 22 24 3.262327 3.273604 35
81 122 25 27 3.264060 3.275417 35
82 80 26 28 3.259968 3.270210 35

Timing

Factor
Cpu 250327.92
System 570.11
Elapsed 252136.76


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