GENERAL INFO

Title: /AsMoW As01Mo06W05O39-1H-iso-18144000
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115714
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo6O39W5
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: -6
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 0.75
System 0.05
Elapsed 2.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 2.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.59
System 0.06
Elapsed 2.63

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.94

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.58

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -347.3953 eV
Kinetic Energy 407.8347 eV
Coulomb (Steric+OrbInt) Energy -94.9966 eV
XC Energy -367.8827 eV
Solvation -42.7103 eV
Total Bonding Energy -445.1501 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000077586
Orthogonalized Fragments: 0.00039434796392
SCF: 0.00023772091930

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
-1.27842901 -3.78801753 0.94071907 4.10711698

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.97567785 6.90694196 -2.76847269 4.54770423 6.38010231 10.42797362

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.853156 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.941 41.116 225.134 315.191
Internal Energy (kcal.mol-1): 0.889 0.889 125.424 127.202
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 216.072 222.034
G (kJ.mol-1 // kcal.mol-1) -42808.9 // -10231.6

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.085023 -2.612311 2.529901
Mo -2.684279 -2.493118 -0.118348
Mo -2.492166 -0.237508 -2.738122
Mo -2.503471 0.140382 2.656094
Mo 2.547242 -0.161452 2.569115
Mo 2.519183 -0.014022 -2.659206
As -0.075033 -0.080077 -0.081321
W 0.129116 2.519188 -2.510983
W -0.065178 2.580008 2.499336
W 2.446955 -2.612875 -0.004863
W 2.623746 2.519418 -0.132135
W -2.582232 2.448456 0.086193
O 0.932559 -1.055209 0.901506
O -1.074310 -1.029282 -1.055496
O 0.963735 0.912813 -1.022385
O -0.961300 0.956950 0.969840
O -2.996106 -1.133595 1.164376
O 3.008125 -1.164792 -1.143589
O -3.014174 1.122948 -1.081889
O 2.991846 1.194842 1.199132
O 1.359409 -1.137329 -3.308428
O 1.098643 1.156350 2.993681
O -1.135832 1.137796 -3.014085
O -1.165327 -1.144016 3.061128
O -1.139090 2.980129 -1.114677
O -1.192456 -3.008311 1.231820
O 1.146174 3.047571 1.147198
O 1.190804 -3.252862 -1.075160
O 3.385598 -1.477473 1.562930
O -3.482457 -1.582077 -1.577168
O 3.466080 1.575094 -1.460611
O -3.427443 1.488094 1.577566
O 1.449105 -1.474361 3.449078
O 1.550383 1.576785 -3.407135
O -1.514042 1.538446 3.468505
O -1.832048 -1.445550 -3.810624
O -1.602703 -3.675598 -1.232472
O -1.530471 3.378249 1.541704
O 1.554106 -3.424981 1.607356
O 1.498251 3.422475 -1.462113
O -0.224893 -3.774432 3.779092
O 3.891873 -0.145722 -3.729760
O -0.209190 3.750251 -3.696981
O 0.242491 3.780576 3.728550
O 3.777916 -3.741108 -0.178722
O 3.782749 3.770097 0.235501
O -3.783574 3.686639 -0.206001
O -3.940293 -3.621126 0.275885
O -3.857850 0.368877 -3.642712
O -3.723964 -0.207853 3.836447
O 3.711452 0.203281 3.802326
H -0.634184 -3.427975 -1.214972

Total CPs

Type CP Number
3,-3 52
3,+3 13
3,-1 79
3,+1 41

CP type: (3,-3) Atom

CP # x y z rho
1 0.085023 -2.612311 2.529901 0.1240649E+06
2 -2.684279 -2.493118 -0.118348 0.1240649E+06
3 -2.492166 -0.237508 -2.738122 0.1240647E+06
4 -2.503471 0.140382 2.656094 0.1240649E+06
5 2.547242 -0.161452 2.569115 0.1240650E+06
6 2.519183 -0.014022 -2.659206 0.1240648E+06
7 -0.075033 -0.080077 -0.081321 0.4276087E+05
8 0.129116 2.519188 -2.510983 0.4361414E+07
9 -0.065178 2.580008 2.499336 0.4361414E+07
10 2.446955 -2.612875 -0.004863 0.4361414E+07
11 2.623746 2.519418 -0.132135 0.4361415E+07
12 -2.582232 2.448456 0.086193 0.4361414E+07
13 0.932559 -1.055209 0.901506 0.3190237E+03
14 -1.074310 -1.029282 -1.055496 0.3191036E+03
15 0.963735 0.912813 -1.022385 0.3190255E+03
16 -0.961300 0.956950 0.969840 0.3190106E+03
17 -2.996106 -1.133595 1.164376 0.3190208E+03
18 3.008125 -1.164792 -1.143589 0.3188809E+03
19 -3.014174 1.122948 -1.081889 0.3190431E+03
20 2.991846 1.194842 1.199132 0.3189051E+03
21 1.359409 -1.137329 -3.308428 0.3194803E+03
22 1.098643 1.156350 2.993681 0.3189369E+03
23 -1.135832 1.137796 -3.014085 0.3188896E+03
24 -1.165327 -1.144016 3.061128 0.3190192E+03
25 -1.139090 2.980129 -1.114677 0.3188588E+03
26 -1.192456 -3.008311 1.231820 0.3190590E+03
27 1.146174 3.047571 1.147198 0.3188974E+03
28 1.190804 -3.252862 -1.075160 0.3192399E+03
29 3.385598 -1.477473 1.562930 0.3191172E+03
30 -3.482457 -1.582077 -1.577168 0.3190611E+03
31 3.466080 1.575094 -1.460611 0.3190693E+03
32 -3.427443 1.488094 1.577566 0.3190084E+03
33 1.449105 -1.474361 3.449078 0.3190707E+03
34 1.550383 1.576785 -3.407135 0.3189860E+03
35 -1.514042 1.538446 3.468505 0.3190429E+03
36 -1.832048 -1.445550 -3.810624 0.3194285E+03
37 -1.602703 -3.675598 -1.232472 0.3188019E+03
38 -1.530471 3.378249 1.541704 0.3189626E+03
39 1.554106 -3.424981 1.607356 0.3190228E+03
40 1.498251 3.422475 -1.462113 0.3189337E+03
41 -0.224893 -3.774432 3.779092 0.3194344E+03
42 3.891873 -0.145722 -3.729760 0.3193817E+03
43 -0.209190 3.750251 -3.696981 0.3193063E+03
44 0.242491 3.780576 3.728550 0.3192837E+03
45 3.777916 -3.741108 -0.178722 0.3192579E+03
46 3.782749 3.770097 0.235501 0.3192868E+03
47 -3.783574 3.686639 -0.206001 0.3192696E+03
48 -3.940293 -3.621126 0.275885 0.3194421E+03
49 -3.857850 0.368877 -3.642712 0.3193909E+03
50 -3.723964 -0.207853 3.836447 0.3194349E+03
51 3.711452 0.203281 3.802326 0.3194237E+03
52 -0.634184 -3.427975 -1.214972 0.4380377E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 0.782214 -1.438059 -1.547424 0.3042356E-02 0.1187268E-01 0.6320035E-04 0.3707501E+00 -0.8335996E+00 0.2162188E-02 -0.1356206E-02 0.8059817E-03
62 -1.120822 -1.119871 1.167030 0.5092301E-02 0.1975880E-01 0.1428831E-03 0.5256653E+00 -0.2058559E+00 0.3725905E-02 -0.2512110E-02 0.1213795E-02
78 0.038817 -0.087064 2.265329 0.4470208E-02 0.1831745E-01 0.1425959E-03 0.4563462E+00 -0.3942281E+00 0.3401204E-02 -0.2223045E-02 0.1178158E-02
89 -1.147960 1.080144 -1.160600 0.5484535E-02 0.2124182E-01 0.1611713E-03 0.5533346E+00 -0.2313283E+00 0.4030046E-02 -0.2749637E-02 0.1280408E-02
90 -1.928580 1.899281 1.963529 0.1231917E-01 0.5707212E-01 0.1450468E-02 0.7933993E+00 -0.8624388E+00 0.1139873E-01 -0.8529426E-02 0.2869303E-02
96 -0.127951 -2.410496 -0.143486 0.4030215E-02 0.1620405E-01 0.1053782E-03 0.4340470E+00 -0.3430809E+00 0.2993729E-02 -0.1936447E-02 0.1057282E-02
99 -2.307839 -0.022982 0.023204 0.5184472E-02 0.2114445E-01 0.2109703E-03 0.5061247E+00 -0.4477700E+00 0.3969981E-02 -0.2653849E-02 0.1316132E-02
128 -0.269857 -0.639052 -2.797486 0.2990078E-02 0.1206051E-01 0.8923108E-04 0.3545836E+00 -0.4072585E+00 0.2188270E-02 -0.1361414E-02 0.8268564E-03
132 0.062474 2.252082 -0.013670 0.4712539E-02 0.1930553E-01 0.1587407E-03 0.4728133E+00 -0.2944328E+00 0.3597918E-02 -0.2369454E-02 0.1228465E-02
135 1.095871 1.064733 1.048657 0.4457979E-02 0.1748568E-01 0.1141462E-03 0.4758762E+00 -0.2646193E+00 0.3260990E-02 -0.2150559E-02 0.1110431E-02
136 1.985730 1.914974 -1.930429 0.1182936E-01 0.5448453E-01 0.1428257E-02 0.7767395E+00 -0.8826846E+00 0.1084410E-01 -0.8067067E-02 0.2777032E-02
147 1.896836 -1.919797 1.944112 0.1185491E-01 0.5497941E-01 0.1327647E-02 0.7725205E+00 -0.8016404E+00 0.1093293E-01 -0.8121012E-02 0.2811921E-02
164 2.323230 -0.001730 0.033251 0.4171784E-02 0.1713790E-01 0.1388678E-03 0.4347024E+00 -0.2676355E+00 0.3166728E-02 -0.2048982E-02 0.1117746E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 0.042985 -2.164145 -1.001502 0.6655692E-02 0.2570933E-01 0.1001746E-02 0.6312157E+00 0.2704986E+01 0.4961060E-02 -0.3494788E-02 0.1466272E-02
55 -1.751012 -0.613523 -1.855234 0.5053642E-01 0.2063641E+00 0.1103903E+00 0.2306676E+01 0.1030076E-01 0.5422798E-01 -0.5686493E-01 -0.2636952E-02
56 -1.898030 -2.745815 0.586299 0.9461382E-01 0.3827865E+00 0.4422057E+00 0.3536558E+01 0.1488706E-01 0.1202039E+00 -0.1447111E+00 -0.2450724E-01
59 -3.231140 3.117124 -0.070771 0.2360168E+00 0.8726425E+00 0.3012446E+01 0.7117840E+01 0.8778565E-02 0.4042458E+00 -0.5903310E+00 -0.1860852E+00
61 -3.085858 -2.001503 -0.893468 0.1518073E+00 0.5809094E+00 0.1188502E+01 0.5124589E+01 0.8420884E-01 0.2208567E+00 -0.2964860E+00 -0.7562931E-01
63 -2.994080 -0.939466 -2.114164 0.1081289E+00 0.4073156E+00 0.5624884E+00 0.4151948E+01 0.3097261E-01 0.1383507E+00 -0.1748724E+00 -0.3652176E-01
65 -1.735904 1.668964 0.519647 0.4984443E-01 0.1989834E+00 0.9956209E-01 0.2337890E+01 0.1706026E-01 0.5254728E-01 -0.5534871E-01 -0.2801437E-02
66 -2.928564 0.027766 0.077110 0.6212707E-02 0.2480237E-01 0.9059067E-03 0.5833398E+00 0.1254387E+01 0.4736569E-02 -0.3272548E-02 0.1464022E-02
68 -2.744365 -0.527869 1.868342 0.1080507E+00 0.4434093E+00 0.6009069E+00 0.3809380E+01 0.5557127E-02 0.1442813E+00 -0.1777103E+00 -0.3342899E-01
69 -1.704382 0.537766 1.777860 0.4165362E-01 0.1719187E+00 0.6928797E-01 0.2006218E+01 0.1175054E-01 0.4302421E-01 -0.4306875E-01 -0.4453778E-04
70 -3.222784 0.086190 -3.219346 0.2219402E+00 0.8188288E+00 0.2638641E+01 0.6846680E+01 0.1998366E-01 0.3700656E+00 -0.5354239E+00 -0.1653584E+00
72 -3.155779 -0.045068 3.286243 0.2297109E+00 0.8302133E+00 0.2795097E+01 0.7151429E+01 0.1853905E-02 0.3857527E+00 -0.5639520E+00 -0.1781994E+00
73 -2.751646 0.471917 -1.866657 0.6896374E-01 0.2924444E+00 0.2321000E+00 0.2732780E+01 0.7899079E-02 0.8204015E-01 -0.9096920E-01 -0.8929053E-02
74 -2.971986 0.849155 2.071702 0.1300666E+00 0.5099388E+00 0.8596747E+00 0.4512025E+01 0.5688928E-01 0.1808588E+00 -0.2342329E+00 -0.5337412E-01
77 -2.827238 -1.773729 0.565625 0.1476690E+00 0.6114346E+00 0.1191319E+01 0.4649560E+01 0.2950470E-01 0.2203600E+00 -0.2878614E+00 -0.6750136E-01
81 -2.138251 -0.884043 -3.308258 0.2224237E+00 0.8498052E+00 0.2713910E+01 0.6621079E+01 0.1732990E-01 0.3760770E+00 -0.5397027E+00 -0.1636257E+00
85 -2.087576 -3.099518 -0.694327 0.1352795E+00 0.4934996E+00 0.8975476E+00 0.4977904E+01 0.1250649E+00 0.1846080E+00 -0.2458411E+00 -0.6123310E-01
88 -1.968998 0.881624 3.066864 0.1516391E+00 0.5889948E+00 0.1196619E+01 0.5044914E+01 0.6931409E-01 0.2219753E+00 -0.2967019E+00 -0.7472659E-01
91 -1.842616 -1.724580 -0.569657 0.4763283E-01 0.1941674E+00 0.9422444E-01 0.2221335E+01 0.1732521E-01 0.5033253E-01 -0.5212320E-01 -0.1790672E-02
93 -0.098050 0.069215 2.956769 0.5739483E-02 0.2317612E-01 0.7423304E-03 0.5470501E+00 0.3902734E+01 0.4390957E-02 -0.2987884E-02 0.1403072E-02
94 -1.810862 2.717181 -0.550617 0.1364030E+00 0.5644488E+00 0.1025006E+01 0.4412606E+01 0.1016896E-01 0.1978535E+00 -0.2545949E+00 -0.5674135E-01
95 -2.013820 2.923964 0.855301 0.1176598E+00 0.4686058E+00 0.7076298E+00 0.4154505E+01 0.2019638E-01 0.1592187E+00 -0.2012859E+00 -0.4206723E-01
97 -1.793073 -0.543191 2.848264 0.1464239E+00 0.6107386E+00 0.1179263E+01 0.4589633E+01 0.3433583E-01 0.2185842E+00 -0.2844837E+00 -0.6589952E-01
98 -1.775208 0.487028 -2.865486 0.1276508E+00 0.5272219E+00 0.8761375E+00 0.4229855E+01 0.1378860E-01 0.1807900E+00 -0.2297745E+00 -0.4898452E-01
101 -0.850396 -3.481078 -1.217438 0.3166629E+00 -0.1641464E+01 0.5623727E+01 -0.6176045E+01 0.3760825E-02 0.1488292E+00 -0.7080244E+00 -0.5591952E+00
105 -0.830751 2.018488 2.994319 0.1146525E+00 0.4535118E+00 0.6673103E+00 0.4111471E+01 0.2084894E-01 0.1532770E+00 -0.1931761E+00 -0.3989905E-01
109 -0.232964 -1.264011 -3.514521 0.4391899E-02 0.1726827E-01 0.5424193E-03 0.4700219E+00 0.1750260E+00 0.3216232E-02 -0.2115395E-02 0.1100837E-02
110 -0.569058 -1.833408 2.793789 0.1142263E+00 0.4680741E+00 0.6797122E+00 0.3958906E+01 0.6982673E-02 0.1552233E+00 -0.1934280E+00 -0.3820472E-01
111 1.654835 -1.796468 0.438630 0.5195144E-01 0.2061122E+00 0.1102580E+00 0.2418274E+01 0.1452072E-01 0.5512018E-01 -0.5871232E-01 -0.3592140E-02
112 1.710587 -0.601542 1.703293 0.3596301E-01 0.1483061E+00 0.4846767E-01 0.1820599E+01 0.4630145E-01 0.3596792E-01 -0.3485933E-01 0.1108594E-02
113 0.885585 2.004417 -2.971373 0.1492235E+00 0.5887004E+00 0.1182554E+01 0.4914140E+01 0.6364684E-01 0.2186566E+00 -0.2901381E+00 -0.7148147E-01
114 -0.847094 2.987361 1.979601 0.1508476E+00 0.5900488E+00 0.1203489E+01 0.4992166E+01 0.4133312E-01 0.2210757E+00 -0.2946392E+00 -0.7356350E-01
118 -0.505108 1.732279 1.699265 0.4580355E-01 0.1832056E+00 0.8167622E-01 0.2205496E+01 0.3964126E-01 0.4737007E-01 -0.4893874E-01 -0.1568669E-02
122 -0.501671 0.418734 0.424381 0.1763642E+00 0.4573928E+00 0.1147870E+01 0.8356186E+01 0.5963855E-02 0.2354846E+00 -0.3566210E+00 -0.1211364E+00
123 0.422910 0.398689 -0.534729 0.1782778E+00 0.4659315E+00 0.1186494E+01 0.8351924E+01 0.9585361E-03 0.2397979E+00 -0.3631130E+00 -0.1233151E+00
125 -0.597257 -2.799664 1.839752 0.1600373E+00 0.6636135E+00 0.1421065E+01 0.4898539E+01 0.4456619E-01 0.2460496E+00 -0.3261958E+00 -0.8014622E-01
126 -0.547160 2.746368 -1.764803 0.1395417E+00 0.5845504E+00 0.1080181E+01 0.4425522E+01 0.7820639E-02 0.2052143E+00 -0.2642909E+00 -0.5907666E-01
127 -0.011582 2.942054 0.032791 0.5943807E-02 0.2382328E-01 0.8117012E-03 0.5641390E+00 0.2205081E+01 0.4530532E-02 -0.3105243E-02 0.1425288E-02
129 -0.562661 -0.534977 -0.551327 0.1905638E+00 0.5151230E+00 0.1396837E+01 0.8441822E+01 0.2445919E-01 0.2670445E+00 -0.4053083E+00 -0.1382638E+00
130 -0.008162 -3.375388 -1.158793 0.3077103E-01 0.9724027E-01 0.4010990E-01 0.2141265E+01 0.8742553E-02 0.2488243E-01 -0.2545478E-01 -0.5723590E-03
131 -0.079592 -3.232840 3.197313 0.2291453E+00 0.8318010E+00 0.2789498E+01 0.7108513E+01 0.4562755E-02 0.3850030E+00 -0.5620558E+00 -0.1770528E+00
133 0.555761 1.815674 2.747078 0.1542691E+00 0.6405259E+00 0.1336732E+01 0.4773917E+01 0.1409610E-01 0.2341634E+00 -0.3081953E+00 -0.7403190E-01
134 0.533174 1.677689 -1.730866 0.5339886E-01 0.2149727E+00 0.1182736E+00 0.2427261E+01 0.1380971E-01 0.5757023E-01 -0.6139729E-01 -0.3827059E-02
138 0.584021 2.814186 1.773492 0.1658544E+00 0.6884231E+00 0.1569921E+01 0.5011521E+01 0.2081816E-01 0.2584891E+00 -0.3448725E+00 -0.8638335E-01
139 -0.052615 3.184318 -3.151821 0.2403836E+00 0.8932535E+00 0.3150104E+01 0.7169350E+01 0.1745382E-02 0.4157109E+00 -0.6081084E+00 -0.1923975E+00
140 0.497438 -1.801371 1.683093 0.4353014E-01 0.1799725E+00 0.7713589E-01 0.2062483E+01 0.1315410E-01 0.4546168E-01 -0.4593024E-01 -0.4685524E-03
141 0.802367 -2.000315 2.993780 0.1173685E+00 0.4557766E+00 0.6818891E+00 0.4253835E+01 0.3736258E-01 0.1567460E+00 -0.1995479E+00 -0.4280188E-01
142 0.409059 -0.551024 0.390699 0.1804359E+00 0.4760375E+00 0.1230759E+01 0.8340208E+01 0.6822182E-02 0.2447667E+00 -0.3705241E+00 -0.1257574E+00
145 0.861983 -3.022354 2.029512 0.1443321E+00 0.5623132E+00 0.1075345E+01 0.4866756E+01 0.7552187E-01 0.2077456E+00 -0.2749129E+00 -0.6716729E-01
146 1.358973 -2.122984 -2.130326 0.6657612E-02 0.2726618E-01 0.1215105E-02 0.5954606E+00 0.8060604E+00 0.5220861E-02 -0.3625176E-02 0.1595684E-02
152 1.757237 1.684205 -0.569179 0.3887012E-01 0.1524874E+00 0.5355753E-01 0.2015605E+01 0.2302062E-01 0.3822101E-01 -0.3832016E-01 -0.9915077E-04
153 0.858001 2.981294 -1.942510 0.1415477E+00 0.5549814E+00 0.1050712E+01 0.4773527E+01 0.4397345E-01 0.2028810E+00 -0.2670167E+00 -0.6413568E-01
154 1.709916 0.439688 -1.810117 0.4025897E-01 0.1623386E+00 0.6318306E-01 0.2007378E+01 0.3465242E-01 0.4063455E-01 -0.4068446E-01 -0.4990740E-04
157 1.967741 -3.023290 0.850756 0.1201395E+00 0.4625304E+00 0.7277268E+00 0.4357951E+01 0.2387918E-01 0.1610753E+00 -0.2065179E+00 -0.4544266E-01
158 1.764365 -2.956198 -0.577294 0.2227844E+00 0.8651374E+00 0.2768990E+01 0.6521330E+01 0.2081088E-01 0.3792665E+00 -0.5422486E+00 -0.1629821E+00
161 1.954007 -0.853977 3.015441 0.1412838E+00 0.5472054E+00 0.1025921E+01 0.4826329E+01 0.5284260E-01 0.2012423E+00 -0.2656832E+00 -0.6444093E-01
162 1.897373 -0.613050 -3.004883 0.2258977E+00 0.8554034E+00 0.2793604E+01 0.6749866E+01 0.1730040E-01 0.3831447E+00 -0.5524385E+00 -0.1692938E+00
163 2.013536 2.982323 -0.836175 0.1361027E+00 0.5318294E+00 0.9637924E+00 0.4666080E+01 0.2720543E-01 0.1920365E+00 -0.2511157E+00 -0.5907916E-01
165 1.780556 0.531977 2.773625 0.1128631E+00 0.4692515E+00 0.6675979E+00 0.3870741E+01 0.9453374E-02 0.1538899E+00 -0.1904669E+00 -0.3657700E-01
166 2.001421 0.824628 -3.030866 0.1157653E+00 0.4364728E+00 0.6504862E+00 0.4341302E+01 0.2896031E-01 0.1516980E+00 -0.1942778E+00 -0.4257978E-01
167 2.801936 1.810651 0.578658 0.1496169E+00 0.6226316E+00 0.1256079E+01 0.4666772E+01 0.1616436E-01 0.2248419E+00 -0.2940259E+00 -0.6918401E-01
168 1.837980 2.784377 0.544998 0.1130546E+00 0.4779006E+00 0.6918264E+00 0.3811442E+01 0.1432826E-01 0.1555455E+00 -0.1916159E+00 -0.3607038E-01
169 2.729464 -1.839161 -0.613927 0.1455274E+00 0.5968136E+00 0.1167340E+01 0.4648887E+01 0.8012153E-02 0.2150739E+00 -0.2809444E+00 -0.6587048E-01
170 2.759528 -0.621042 -1.857434 0.1242920E+00 0.5042485E+00 0.8115772E+00 0.4230327E+01 0.8821170E-02 0.1729221E+00 -0.2197821E+00 -0.4685997E-01
171 2.975285 -0.859931 2.023480 0.1677878E+00 0.6489158E+00 0.1487638E+01 0.5420328E+01 0.6440888E-01 0.2547083E+00 -0.3471877E+00 -0.9247936E-01
172 3.061953 2.004811 -0.846052 0.1892560E+00 0.7344767E+00 0.1957734E+01 0.5853083E+01 0.5047141E-01 0.3015358E+00 -0.4194525E+00 -0.1179166E+00
173 2.924472 -2.006447 0.818805 0.8552334E-01 0.3382625E+00 0.3458238E+00 0.3381950E+01 0.3268078E-02 0.1040432E+00 -0.1235208E+00 -0.1947757E-01
174 2.930272 0.038256 -0.001823 0.4864735E-02 0.1938753E-01 0.5001540E-03 0.4964278E+00 0.6058528E+01 0.3632276E-02 -0.2417670E-02 0.1214606E-02
175 3.250428 3.195498 0.065938 0.2395345E+00 0.8700627E+00 0.3072168E+01 0.7317163E+01 0.4024100E-02 0.4102767E+00 -0.6030378E+00 -0.1927610E+00
176 3.252680 -0.083402 -3.231197 0.2226510E+00 0.8076713E+00 0.2620794E+01 0.6978354E+01 0.1622554E-01 0.3694542E+00 -0.5369906E+00 -0.1675364E+00
177 3.169199 0.032852 3.228097 0.2290095E+00 0.8195136E+00 0.2755703E+01 0.7207966E+01 0.3745425E-02 0.3827117E+00 -0.5605449E+00 -0.1778333E+00
178 2.997226 0.815823 -2.021527 0.7130879E-01 0.2882431E+00 0.2354099E+00 0.2931519E+01 0.1838889E-02 0.8324845E-01 -0.9443611E-01 -0.1118766E-01
179 -3.354758 -3.096059 0.091003 0.2290957E+00 0.8463062E+00 0.2828844E+01 0.6984154E+01 0.1836565E-02 0.3873316E+00 -0.5630866E+00 -0.1757550E+00
180 -2.800444 1.732474 -0.541519 0.1933070E+00 0.7889371E+00 0.2132772E+01 0.5644818E+01 0.1752917E-01 0.3170481E+00 -0.4368619E+00 -0.1198138E+00
181 -3.012720 1.930343 0.879699 0.1358212E+00 0.5259337E+00 0.9548276E+00 0.4702134E+01 0.3340598E-01 0.1906977E+00 -0.2499120E+00 -0.5921431E-01
182 -0.545068 1.780650 -2.762746 0.1395633E+00 0.5905458E+00 0.1092365E+01 0.4381723E+01 0.1423522E-01 0.2062413E+00 -0.2648462E+00 -0.5860486E-01
183 0.100262 3.228607 3.163734 0.2386662E+00 0.8751841E+00 0.3069019E+01 0.7230449E+01 0.3680926E-02 0.4095296E+00 -0.6002632E+00 -0.1907336E+00
184 2.762925 0.553451 1.844214 0.1194178E+00 0.5024366E+00 0.7666590E+00 0.3971733E+01 0.1307248E-01 0.1668871E+00 -0.2081651E+00 -0.4127796E-01
185 3.165723 -3.222444 -0.097586 0.2337190E+00 0.8680504E+00 0.2964402E+01 0.7039764E+01 0.1415338E-01 0.3992947E+00 -0.5815767E+00 -0.1822821E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 0.161414 -0.189652 2.985401 0.5604403E-02 0.2328421E-01 0.5697650E-03 0.5233199E+00 -0.2086316E+01 0.4388415E-02 -0.2955776E-02 0.1432639E-02
58 -1.686353 0.494726 -0.543961 0.9812028E-02 0.3704959E-01 0.1219577E-02 0.8364262E+00 -0.1588832E+01 0.7466151E-02 -0.5669904E-02 0.1796247E-02
60 -0.305969 -1.028701 -2.762469 0.3097778E-02 0.1248811E-01 0.1124897E-03 0.3632456E+00 -0.1286628E+01 0.2270362E-02 -0.1418697E-02 0.8516654E-03
64 -2.914077 -0.312722 -0.301907 0.5752863E-02 0.2393886E-01 0.4871973E-03 0.5316792E+00 -0.1442990E+01 0.4520135E-02 -0.3055555E-02 0.1464580E-02
67 -2.921902 0.196207 0.262705 0.6139628E-02 0.2571064E-01 0.7040641E-03 0.5517432E+00 -0.2235694E+01 0.4876177E-02 -0.3324693E-02 0.1551484E-02
71 -1.769883 -1.735282 1.800436 0.1191651E-01 0.5888255E-01 0.2317235E-02 0.7275704E+00 -0.1252436E+01 0.1159881E-01 -0.8476980E-02 0.3121829E-02
75 -1.752960 1.689804 -1.738951 0.1134226E-01 0.5531744E-01 0.2079813E-02 0.7132644E+00 -0.1283679E+01 0.1086357E-01 -0.7897784E-02 0.2965788E-02
76 -0.655067 -1.700315 0.489068 0.8620291E-02 0.3265736E-01 0.9078983E-03 0.7647191E+00 -0.1525592E+01 0.6483465E-02 -0.4802589E-02 0.1680876E-02
79 0.545040 0.428228 1.647617 0.7863661E-02 0.3100878E-01 0.7466963E-03 0.6910399E+00 -0.1416247E+01 0.6060976E-02 -0.4369757E-02 0.1691219E-02
80 -2.013157 1.984626 2.046761 0.1235918E-01 0.5795728E-01 0.1858644E-02 0.7855149E+00 -0.1097220E+01 0.1155648E-01 -0.8623632E-02 0.2932844E-02
82 -2.253764 -1.150675 -1.447802 0.2861462E-01 0.1173435E+00 0.1898814E-01 0.1572054E+01 -0.4122393E+01 0.2724351E-01 -0.2515115E-01 0.2092360E-02
83 -1.684540 -0.534644 0.540783 0.9255581E-02 0.3522593E-01 0.1096003E-02 0.7981605E+00 -0.1579593E+01 0.7042485E-02 -0.5278489E-02 0.1763996E-02
84 -0.535019 1.612961 -0.555139 0.9202665E-02 0.3568402E-01 0.1010998E-02 0.7804207E+00 -0.1438776E+01 0.7107693E-02 -0.5294381E-02 0.1813312E-02
86 -0.582241 0.488779 -1.690538 0.9379756E-02 0.3628945E-01 0.1120370E-02 0.7921705E+00 -0.1525351E+01 0.7246052E-02 -0.5419741E-02 0.1826311E-02
87 -2.162772 1.083124 1.385995 0.2683500E-01 0.1058397E+00 0.1523988E-01 0.1566031E+01 -0.3871406E+01 0.2454614E-01 -0.2263234E-01 0.1913797E-02
92 -0.184073 0.155804 2.951678 0.5732718E-02 0.2363540E-01 0.6721024E-03 0.5353666E+00 -0.4425349E+01 0.4466466E-02 -0.3024083E-02 0.1442383E-02
100 -1.198265 1.247125 2.194443 0.2560429E-01 0.1012304E+00 0.1464131E-01 0.1514107E+01 -0.5952039E+01 0.2325814E-01 -0.2120868E-01 0.2049463E-02
102 0.047451 -3.058211 0.127324 0.5162520E-02 0.2039873E-01 0.5023673E-03 0.5209303E+00 -0.3906599E+01 0.3842552E-02 -0.2585421E-02 0.1257131E-02
103 -1.279617 2.146084 1.177914 0.2888127E-01 0.1176600E+00 0.2006396E-01 0.1592251E+01 -0.7070083E+01 0.2741601E-01 -0.2541702E-01 0.1998991E-02
104 -0.191568 2.929314 0.207522 0.5887259E-02 0.2445112E-01 0.6582303E-03 0.5409656E+00 -0.2494034E+01 0.4626321E-02 -0.3139862E-02 0.1486460E-02
106 1.732936 1.776402 1.759972 0.1227285E-01 0.6095712E-01 0.2499345E-02 0.7381836E+00 -0.1268806E+01 0.1203442E-01 -0.8829555E-02 0.3204862E-02
107 2.145974 -1.322993 1.140656 0.2638240E-01 0.1074604E+00 0.1702520E-01 0.1499299E+01 -0.1005931E+02 0.2462321E-01 -0.2238131E-01 0.2241898E-02
108 0.586491 -1.608317 -1.725119 0.3086760E-02 0.1184896E-01 0.8118808E-04 0.3805728E+00 -0.1132114E+01 0.2162718E-02 -0.1363196E-02 0.7995220E-03
115 -0.541770 -0.580624 1.670201 0.7912657E-02 0.3087615E-01 0.7491367E-03 0.7012302E+00 -0.1426873E+01 0.6048162E-02 -0.4377286E-02 0.1670876E-02
116 -0.268970 -0.527143 -3.192714 0.3148350E-02 0.1266803E-01 0.1342840E-03 0.3678827E+00 -0.1462333E+01 0.2305519E-02 -0.1444031E-02 0.8614877E-03
117 0.316963 -1.914744 -0.730924 0.6344612E-02 0.2461781E-01 0.6451490E-03 0.6086564E+00 -0.2079116E+01 0.4727294E-02 -0.3300134E-02 0.1427160E-02
119 2.205341 0.989529 -1.473169 0.2288719E-01 0.8666599E-01 0.8586291E-02 0.1466961E+01 -0.2176936E+01 0.1974165E-01 -0.1781680E-01 0.1924849E-02
120 1.662087 0.483196 0.527964 0.7240847E-02 0.2820277E-01 0.6211083E-03 0.6621713E+00 -0.1421383E+01 0.5478589E-02 -0.3906486E-02 0.1572103E-02
121 0.544093 1.675205 0.462278 0.7558336E-02 0.2964877E-01 0.6669395E-03 0.6765765E+00 -0.1392174E+01 0.5777280E-02 -0.4142369E-02 0.1634911E-02
124 -0.089515 -2.286019 -1.036665 0.6626233E-02 0.2577998E-01 0.8419021E-03 0.6248490E+00 -0.3605106E+01 0.4967855E-02 -0.3490715E-02 0.1477140E-02
137 0.190572 2.954738 -0.165205 0.5863667E-02 0.2433204E-01 0.6435978E-03 0.5399871E+00 -0.2321209E+01 0.4602799E-02 -0.3122586E-02 0.1480212E-02
143 1.258796 -1.175663 2.142846 0.2442500E-01 0.9666415E-01 0.1347490E-01 0.1465791E+01 -0.7068857E+01 0.2201442E-01 -0.1986280E-01 0.2151620E-02
144 1.638023 -0.565497 -0.581330 0.8830095E-02 0.3519081E-01 0.9673774E-03 0.7386855E+00 -0.1422493E+01 0.6948257E-02 -0.5098812E-02 0.1849445E-02
148 1.120556 -2.222504 1.310065 0.2848587E-01 0.1161664E+00 0.1948207E-01 0.1576093E+01 -0.6946192E+01 0.2698978E-01 -0.2493796E-01 0.2051824E-02
149 1.369221 2.126728 -1.081555 0.2666002E-01 0.1028641E+00 0.1406722E-01 0.1593860E+01 -0.3385174E+01 0.2397530E-01 -0.2223458E-01 0.1740719E-02
150 2.930307 0.130246 -0.098799 0.4859877E-02 0.1958578E-01 0.4622178E-03 0.4905852E+00 -0.5167768E+01 0.3664651E-02 -0.2432857E-02 0.1231795E-02
151 2.043049 1.983308 -1.987345 0.1184406E-01 0.5488928E-01 0.1695298E-02 0.7726094E+00 -0.1090455E+01 0.1091521E-01 -0.8108105E-02 0.2807108E-02
155 1.444691 0.976756 -2.202106 0.2743173E-01 0.1079790E+00 0.1424863E-01 0.1592315E+01 -0.2500025E+01 0.2516053E-01 -0.2332630E-01 0.1834227E-02
156 1.559406 -1.990329 -1.994851 0.6519816E-02 0.2889481E-01 0.9017507E-03 0.5426490E+00 -0.2177104E+01 0.5469124E-02 -0.3714545E-02 0.1754578E-02
159 2.930598 -0.115495 0.155580 0.4846107E-02 0.1965820E-01 0.4498295E-03 0.4864719E+00 -0.3480443E+01 0.3674832E-02 -0.2435114E-02 0.1239718E-02
160 1.999782 -2.014615 2.054023 0.1192624E-01 0.5590545E-01 0.1796720E-02 0.7673588E+00 -0.1129286E+01 0.1110506E-01 -0.8233750E-02 0.2871307E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 140 1 13 2.407189 2.408783 31
2 110 1 24 2.000366 2.001017 26
3 125 1 26 1.863808 1.864566 26
4 141 1 33 2.000134 2.001028 28
5 145 1 39 1.915653 1.916381 26
6 131 1 41 1.734085 1.734104 23
7 142 2 13 1.712330 1.712341 22
8 129 2 14 1.687768 1.687826 23
9 123 2 15 1.717694 1.717713 23
10 122 2 16 1.722160 1.722168 22
11 134 3 15 2.343704 2.345391 30
12 182 3 23 1.939445 1.939874 28
13 126 3 25 1.941773 1.942267 26
14 113 3 34 1.926451 1.927089 28
15 153 3 40 1.946943 1.947551 28
16 139 3 43 1.742572 1.742582 23
17 118 4 16 2.403479 2.405434 31
18 133 4 22 1.904116 1.904596 28
19 138 4 27 1.874637 1.874996 29
20 105 4 35 2.030602 2.031107 27
21 114 4 38 1.923884 1.924473 28
22 183 4 44 1.745563 1.745571 25
23 111 5 13 2.353980 2.355584 30
24 169 5 18 1.925761 1.926244 27
25 158 5 28 1.770038 1.770122 24
26 173 5 29 2.151317 2.151917 29
27 157 5 39 2.013938 2.014536 26
28 185 5 45 1.753452 1.753472 25
29 152 6 15 2.475754 2.477386 32
30 167 6 20 1.913705 1.914202 27
31 168 6 27 2.024564 2.024897 27
32 172 6 31 1.834700 1.835025 25
33 163 6 40 1.962420 1.963017 27
34 175 6 46 1.744318 1.744334 28
35 65 7 16 2.373361 2.374818 30
36 180 7 19 1.818780 1.819099 24
37 94 7 25 1.951263 1.951601 26
38 181 7 32 1.964910 1.965481 26
39 95 7 38 2.022184 2.022703 28
40 59 7 47 1.749772 1.749787 24
41 91 8 14 2.369190 2.371476 30
42 77 8 17 1.894972 1.895772 27
43 56 8 26 2.076997 2.077560 27
44 61 8 30 1.896112 1.896820 26
45 85 8 37 1.951753 1.953254 26
46 179 8 48 1.733607 1.733638 23
47 55 9 14 2.338472 2.340868 30
48 73 9 19 2.206001 2.206527 28
49 98 9 23 1.951219 1.951721 27
50 63 9 30 2.033804 2.034496 26
51 81 9 36 1.745102 1.745147 24
52 70 9 49 1.746734 1.746770 24
53 69 10 16 2.426628 2.428169 30
54 68 10 17 2.022604 2.023189 26
55 97 10 24 1.898515 1.899248 28
56 74 10 32 1.957875 1.958703 26
57 88 10 35 1.895670 1.896308 28
58 72 10 50 1.733235 1.733255 24
59 112 11 13 2.487353 2.488898 33
60 184 11 20 1.978399 1.979018 27
61 165 11 22 2.003821 2.004644 26
62 171 11 29 1.856653 1.857220 25
63 161 11 33 1.924570 1.925260 26
64 177 11 51 1.734711 1.734733 24
65 154 12 15 2.440825 2.442508 29
66 170 12 18 1.964798 1.965325 27
67 162 12 21 1.740225 1.740292 24
68 178 12 31 2.204208 2.205032 29
69 166 12 34 2.007147 2.007912 26
70 176 12 42 1.745769 1.745813 25
71 54 14 28 3.174182 3.179130 35
72 66 17 19 3.184025 3.191704 35
73 174 18 20 3.325128 3.330020 35
74 146 21 28 3.080811 3.095296 33
75 109 21 36 3.245397 3.248523 35
76 93 22 24 3.228280 3.238476 35
77 127 25 27 3.216062 3.220794 35
78 130 28 52 1.838694 1.841446 27
79 101 37 52 0.999827 0.999957 23

Timing

Factor
Cpu 260136.46
System 747.54
Elapsed 262422.44


Report data Creative Commons License
This HTML file Creative Commons License