GENERAL INFO

Title: /AsMoW As01Mo06W06O40-1H-iso-261500400
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115737
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo6O40W6
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: -2
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 0.76
System 0.05
Elapsed 2.21

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.05
Elapsed 2.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.60
System 0.05
Elapsed 2.09

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.04
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.07
Elapsed 3.90

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -384.6823 eV
Kinetic Energy 411.8095 eV
Coulomb (Steric+OrbInt) Energy -114.0518 eV
XC Energy -356.6912 eV
Solvation -5.0200 eV
Total Bonding Energy -448.6359 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000080581
Orthogonalized Fragments: 0.00043141490557
SCF: 0.00025543253319

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
-5.09142202 4.88205833 -1.16635184 7.14964673

Quadrupole moment

XX YY ZZ XY XZ YZ
10.57016799 -37.54232659 10.69902892 4.15639385 -4.33870818 -14.72656184

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.990582 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.200 41.382 230.494 321.076
Internal Energy (kcal.mol-1): 0.889 0.889 130.285 132.063
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 225.944 231.906
G (kJ.mol-1 // kcal.mol-1) -43132.3 // -10308.9

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.075949 -2.492145 2.608406
Mo -0.100826 -2.516463 -2.629948
Mo -0.060668 2.490747 2.634124
Mo 2.489882 -2.657422 0.105934
Mo 2.646184 -0.154662 2.500257
Mo 2.639064 0.090486 -2.489986
W 0.153260 2.495754 -2.619978
W 2.498728 2.597906 -0.099333
W -2.460238 2.563613 0.104967
W -2.506861 -2.579562 -0.122643
W -2.567345 -0.115484 -2.533459
W -2.609277 0.128244 2.512862
O 0.965011 -0.965858 0.980983
O -0.978801 -0.968362 -0.990959
O 0.977432 0.992367 -0.979822
O -0.999833 1.001151 0.946736
O -2.980301 -1.163116 1.147340
O 3.006321 -1.175829 -1.143801
O -2.968539 1.161864 -1.103456
O 2.978973 1.182186 1.144993
O 1.164170 -1.152830 -3.002382
O 1.175588 1.165776 3.034870
O -1.158569 1.135933 -2.996221
O -1.176137 -1.112860 3.020880
O -1.136252 2.979335 -1.150319
O -1.127250 -2.989686 1.161048
O 1.114895 3.016362 1.153943
O 1.153778 -3.031054 -1.177573
O 3.440806 -1.532999 1.488028
O -3.406582 -1.516586 -1.499529
O 3.414126 1.544853 -1.497253
O -3.417847 1.530466 1.470172
O 1.538274 -1.484632 3.409393
O 1.534091 1.493143 -3.431205
O -1.549751 1.515602 3.399471
O -1.551940 -1.501258 -3.436533
O -1.491241 -3.403810 -1.531794
O -1.539404 3.391340 1.483396
O 1.522792 -3.408798 1.554781
O 1.493794 3.415713 -1.539640
O -0.232187 -3.677236 3.802928
O 0.212751 -3.703452 -3.820178
O -0.198929 3.696214 -3.801854
O 0.210080 3.716224 3.795970
O 3.690831 -3.834920 -0.206474
O 3.686634 3.802878 0.218621
O -3.747847 3.856854 -0.234309
O -3.693903 -3.784335 0.198456
O -3.791773 0.240503 -3.688085
O -3.821516 -0.181384 3.693334
O 3.833134 0.184410 3.684821
O 3.824094 -0.224088 -3.682693
As 0.003622 0.002047 -0.008839
H -4.320343 3.850856 -1.032147

Total CPs

Type CP Number
3,-3 54
3,+1 38
3,-1 81
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.075949 -2.492145 2.608406 0.1240647E+06
2 -0.100826 -2.516463 -2.629948 0.1240647E+06
3 -0.060668 2.490747 2.634124 0.1240647E+06
4 2.489882 -2.657422 0.105934 0.1240647E+06
5 2.646184 -0.154662 2.500257 0.1240647E+06
6 2.639064 0.090486 -2.489986 0.1240647E+06
7 0.153260 2.495754 -2.619978 0.4361414E+07
8 2.498728 2.597906 -0.099333 0.4361414E+07
9 -2.460238 2.563613 0.104967 0.4361413E+07
10 -2.506861 -2.579562 -0.122643 0.4361414E+07
11 -2.567345 -0.115484 -2.533459 0.4361414E+07
12 -2.609277 0.128244 2.512862 0.4361414E+07
13 0.965011 -0.965858 0.980983 0.3190512E+03
14 -0.978801 -0.968362 -0.990959 0.3190195E+03
15 0.977432 0.992367 -0.979822 0.3190191E+03
16 -0.999833 1.001151 0.946736 0.3190101E+03
17 -2.980301 -1.163116 1.147340 0.3188809E+03
18 3.006321 -1.175829 -1.143801 0.3190415E+03
19 -2.968539 1.161864 -1.103456 0.3189232E+03
20 2.978973 1.182186 1.144993 0.3189470E+03
21 1.164170 -1.152830 -3.002382 0.3190362E+03
22 1.175588 1.165776 3.034870 0.3190647E+03
23 -1.158569 1.135933 -2.996221 0.3188688E+03
24 -1.176137 -1.112860 3.020880 0.3189636E+03
25 -1.136252 2.979335 -1.150319 0.3189287E+03
26 -1.127250 -2.989686 1.161048 0.3189462E+03
27 1.114895 3.016362 1.153943 0.3189439E+03
28 1.153778 -3.031054 -1.177573 0.3190327E+03
29 3.440806 -1.532999 1.488028 0.3191477E+03
30 -3.406582 -1.516586 -1.499529 0.3189953E+03
31 3.414126 1.544853 -1.497253 0.3190672E+03
32 -3.417847 1.530466 1.470172 0.3190089E+03
33 1.538274 -1.484632 3.409393 0.3191327E+03
34 1.534091 1.493143 -3.431205 0.3190594E+03
35 -1.549751 1.515602 3.399471 0.3190537E+03
36 -1.551940 -1.501258 -3.436533 0.3190589E+03
37 -1.491241 -3.403810 -1.531794 0.3190571E+03
38 -1.539404 3.391340 1.483396 0.3191079E+03
39 1.522792 -3.408798 1.554781 0.3191439E+03
40 1.493794 3.415713 -1.539640 0.3189927E+03
41 -0.232187 -3.677236 3.802928 0.3195774E+03
42 0.212751 -3.703452 -3.820178 0.3195774E+03
43 -0.198929 3.696214 -3.801854 0.3194295E+03
44 0.210080 3.716224 3.795970 0.3195775E+03
45 3.690831 -3.834920 -0.206474 0.3195766E+03
46 3.686634 3.802878 0.218621 0.3194239E+03
47 -3.747847 3.856854 -0.234309 0.3186964E+03
48 -3.693903 -3.784335 0.198456 0.3194231E+03
49 -3.791773 0.240503 -3.688085 0.3194344E+03
50 -3.821516 -0.181384 3.693334 0.3194317E+03
51 3.833134 0.184410 3.684821 0.3195774E+03
52 3.824094 -0.224088 -3.682693 0.3195742E+03
53 0.003622 0.002047 -0.008839 0.4276079E+05
54 -4.320343 3.850856 -1.032147 0.4429754E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.562830 -0.499886 1.662628 0.8555147E-02 0.3294834E-01 0.8805142E-03 0.7484431E+00 -0.1464764E+01 0.6518887E-02 -0.4800691E-02 0.1718196E-02
57 -0.537732 -1.651935 0.522034 0.9036551E-02 0.3493523E-01 0.9975902E-03 0.7733107E+00 -0.1474385E+01 0.6948196E-02 -0.5162585E-02 0.1785611E-02
58 -1.649116 0.510379 -0.549205 0.9578148E-02 0.3850921E-01 0.1173611E-02 0.7730088E+00 -0.1436671E+01 0.7658533E-02 -0.5689764E-02 0.1968769E-02
62 0.533719 -1.680715 -0.551625 0.8315937E-02 0.3195229E-01 0.8413141E-03 0.7361446E+00 -0.1483523E+01 0.6305444E-02 -0.4622816E-02 0.1682628E-02
63 -2.870585 -0.199928 -0.184255 0.5561187E-02 0.2332787E-01 0.5617119E-03 0.5156449E+00 -0.2055227E+01 0.4389182E-02 -0.2946397E-02 0.1442785E-02
66 -2.180485 1.107409 1.330661 0.3030542E-01 0.1217877E+00 0.2001152E-01 0.1666775E+01 -0.3639278E+01 0.2875597E-01 -0.2706503E-01 0.1690948E-02
67 0.506536 1.676942 0.529843 0.8952625E-02 0.3484021E-01 0.9805429E-03 0.7634543E+00 -0.1459974E+01 0.6914990E-02 -0.5119927E-02 0.1795063E-02
71 -1.658086 -0.524273 0.520176 0.9042376E-02 0.3518912E-01 0.1004116E-02 0.7685562E+00 -0.1464506E+01 0.6991721E-02 -0.5186162E-02 0.1805560E-02
72 -0.505685 1.659766 -0.554302 0.9410035E-02 0.3768752E-01 0.1124728E-02 0.7668921E+00 -0.1437391E+01 0.7485515E-02 -0.5549149E-02 0.1936366E-02
74 -0.522455 0.538006 -1.661805 0.9154893E-02 0.3578049E-01 0.1033203E-02 0.7715942E+00 -0.1459432E+01 0.7113750E-02 -0.5282376E-02 0.1831374E-02
76 2.165590 -1.407177 1.056773 0.2561447E-01 0.1014658E+00 0.1355517E-01 0.1511597E+01 -0.3331628E+01 0.2330160E-01 -0.2123676E-01 0.2064841E-02
79 -1.721992 -1.733702 1.755614 0.1224021E-01 0.6187401E-01 0.2542422E-02 0.7240243E+00 -0.1240623E+01 0.1217893E-01 -0.8889358E-02 0.3289572E-02
81 -2.166187 -1.282728 -1.171406 0.2974103E-01 0.1220254E+00 0.2163638E-01 0.1612215E+01 -0.7269827E+01 0.2853471E-01 -0.2656305E-01 0.1971654E-02
88 -1.103999 1.368016 2.152514 0.2744706E-01 0.1100278E+00 0.1682313E-01 0.1564121E+01 -0.4463777E+01 0.2550867E-01 -0.2351039E-01 0.1998283E-02
89 -1.096143 -1.356520 -2.188861 0.2759619E-01 0.1108241E+00 0.1644647E-01 0.1566971E+01 -0.3610306E+01 0.2570643E-01 -0.2370685E-01 0.1999582E-02
90 -0.167623 -0.180963 -2.878974 0.5379993E-02 0.2223508E-01 0.5497446E-03 0.5119302E+00 -0.2756541E+01 0.4180130E-02 -0.2801490E-02 0.1378639E-02
91 -1.723195 1.727876 -1.741339 0.1262527E-01 0.6400733E-01 0.2734019E-02 0.7369724E+00 -0.1254248E+01 0.1263337E-01 -0.9264914E-02 0.3368459E-02
98 -0.151617 -2.902711 -0.180005 0.5260770E-02 0.2160885E-01 0.5190657E-03 0.5074545E+00 -0.2646173E+01 0.4058371E-02 -0.2714530E-02 0.1343841E-02
103 2.173294 1.115231 -1.340362 0.2820262E-01 0.1145742E+00 0.1836978E-01 0.1571600E+01 -0.4862825E+01 0.2659840E-01 -0.2455325E-01 0.2045149E-02
104 -0.177245 2.888903 0.177498 0.5738499E-02 0.2406320E-01 0.6486688E-03 0.5267329E+00 -0.2806340E+01 0.4538653E-02 -0.3061506E-02 0.1477147E-02
105 0.547042 -0.521697 -1.669988 0.8699702E-02 0.3367442E-01 0.9381320E-03 0.7530440E+00 -0.1488514E+01 0.6669000E-02 -0.4919395E-02 0.1749605E-02
109 -1.041041 -2.150913 -1.429286 0.2792126E-01 0.1121311E+00 0.1636106E-01 0.1579231E+01 -0.3129992E+01 0.2606688E-01 -0.2410099E-01 0.1965885E-02
111 1.439333 1.035695 -2.166768 0.2718582E-01 0.1077597E+00 0.1448792E-01 0.1571789E+01 -0.2687642E+01 0.2501726E-01 -0.2309459E-01 0.1922663E-02
113 -0.973824 2.162963 1.491517 0.2724013E-01 0.1096341E+00 0.1266969E-01 0.1550063E+01 -0.1907084E+01 0.2535318E-01 -0.2329783E-01 0.2055353E-02
114 1.214070 2.179024 -1.246407 0.2980756E-01 0.1230061E+00 0.2222361E-01 0.1605328E+01 -0.8903965E+01 0.2872874E-01 -0.2670594E-01 0.2022795E-02
116 1.652932 0.538608 0.538581 0.8970069E-02 0.3477333E-01 0.9965927E-03 0.7674084E+00 -0.1484554E+01 0.6907444E-02 -0.5121556E-02 0.1785888E-02
118 0.522604 0.567197 1.675212 0.8140215E-02 0.3104133E-01 0.7897706E-03 0.7312502E+00 -0.1476995E+01 0.6119345E-02 -0.4478359E-02 0.1640987E-02
121 0.196243 -2.892894 0.178328 0.5252121E-02 0.2169115E-01 0.5145104E-03 0.5041447E+00 -0.2504143E+01 0.4070836E-02 -0.2718885E-02 0.1351951E-02
124 0.195842 -0.164704 2.914801 0.5098423E-02 0.2116264E-01 0.4664779E-03 0.4917787E+00 -0.2102715E+01 0.3960746E-02 -0.2630832E-02 0.1329915E-02
127 1.667628 -0.537292 -0.538321 0.8607934E-02 0.3298978E-01 0.9094244E-03 0.7552057E+00 -0.1501414E+01 0.6536383E-02 -0.4825321E-02 0.1711062E-02
128 2.881148 -0.172380 0.168509 0.5074751E-02 0.2092918E-01 0.4736671E-03 0.4934224E+00 -0.2417676E+01 0.3918484E-02 -0.2604675E-02 0.1313809E-02
129 0.193878 2.894682 -0.208777 0.5665123E-02 0.2379564E-01 0.5883895E-03 0.5213525E+00 -0.2088180E+01 0.4482852E-02 -0.3016796E-02 0.1466057E-02
130 1.747838 -1.761229 -1.745440 0.1183934E-01 0.5951489E-01 0.2355651E-02 0.7120874E+00 -0.1242128E+01 0.1168497E-01 -0.8491225E-02 0.3193749E-02
136 0.189193 0.166514 -2.890093 0.5356471E-02 0.2203383E-01 0.5274793E-03 0.5128468E+00 -0.2428384E+01 0.4143138E-02 -0.2777818E-02 0.1365320E-02
143 1.106650 -2.163304 1.361064 0.2662421E-01 0.1077719E+00 0.1654715E-01 0.1517874E+01 -0.5899423E+01 0.2477798E-01 -0.2261300E-01 0.2164984E-02
145 1.726734 1.754091 1.760046 0.1199357E-01 0.6015197E-01 0.2417219E-02 0.7199087E+00 -0.1257963E+01 0.1182966E-01 -0.8621326E-02 0.3208334E-02
149 1.329206 -1.122157 2.166147 0.2772820E-01 0.1143633E+00 0.1928140E-01 0.1530603E+01 -0.1052478E+02 0.2635409E-01 -0.2411735E-01 0.2236741E-02
167 2.875628 0.108496 -0.107278 0.5133711E-02 0.2092808E-01 0.5405638E-03 0.5030402E+00 -0.9179694E+01 0.3926667E-02 -0.2621313E-02 0.1305354E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.734723 -0.531496 -1.723543 0.4936233E-01 0.2024610E+00 0.9999415E-01 0.2260812E+01 0.1556576E-01 0.5281544E-01 -0.5501561E-01 -0.2200179E-02
59 -0.531840 -1.709507 -1.775457 0.4201870E-01 0.1779051E+00 0.7274834E-01 0.1967112E+01 0.1132888E-01 0.4423248E-01 -0.4398869E-01 0.2437869E-03
61 -3.155258 3.236191 -0.103810 0.1762668E+00 0.6870271E+00 0.1715579E+01 0.5558066E+01 0.1146295E+00 0.2736104E+00 -0.3754641E+00 -0.1018536E+00
64 -3.266088 -0.038986 3.152512 0.2555746E+00 0.9251749E+00 0.3519617E+01 0.7666293E+01 0.2168464E-02 0.4497234E+00 -0.6681531E+00 -0.2184297E+00
65 -3.023117 0.875597 1.948793 0.1487756E+00 0.5904877E+00 0.1188421E+01 0.4874782E+01 0.5733769E-01 0.2183521E+00 -0.2890822E+00 -0.7073013E-01
69 -3.149949 -3.232181 0.050631 0.2546384E+00 0.9253991E+00 0.3499387E+01 0.7617701E+01 0.1468331E-02 0.4479588E+00 -0.6645677E+00 -0.2166090E+00
70 -2.966708 -2.001916 -0.852706 0.1374784E+00 0.5405236E+00 0.9922362E+00 0.4668626E+01 0.2786575E-01 0.1952332E+00 -0.2553355E+00 -0.6010232E-01
73 -2.949683 1.999067 0.829027 0.1372895E+00 0.5316281E+00 0.9691065E+00 0.4735879E+01 0.2011618E-01 0.1935100E+00 -0.2541129E+00 -0.6060293E-01
77 -2.743405 -1.822730 0.550679 0.1324505E+00 0.5594974E+00 0.9798613E+00 0.4238748E+01 0.1164490E-01 0.1920649E+00 -0.2442555E+00 -0.5219058E-01
78 -0.007969 -0.023982 -2.889865 0.5412264E-02 0.2167652E-01 0.6485159E-03 0.5303818E+00 0.2683703E+01 0.4091787E-02 -0.2764445E-02 0.1327342E-02
84 -0.867221 -1.968814 -3.033745 0.1333252E+00 0.5231964E+00 0.9131113E+00 0.4582847E+01 0.5132199E-01 0.1871048E+00 -0.2434104E+00 -0.5630567E-01
85 -2.014716 -0.851819 -2.996059 0.1438040E+00 0.5632479E+00 0.1092340E+01 0.4829087E+01 0.3442403E-01 0.2072069E+00 -0.2736018E+00 -0.6639489E-01
86 -1.843542 -0.530176 2.766942 0.1319849E+00 0.5517013E+00 0.9632518E+00 0.4273491E+01 0.1504441E-01 0.1901873E+00 -0.2424493E+00 -0.5226198E-01
87 -1.814173 0.550045 -2.763783 0.1393987E+00 0.5891935E+00 0.1095419E+01 0.4383153E+01 0.8129047E-02 0.2058041E+00 -0.2643099E+00 -0.5850575E-01
93 -2.032767 0.863183 2.965975 0.1377853E+00 0.5410518E+00 0.9955059E+00 0.4681437E+01 0.2848529E-01 0.1957128E+00 -0.2561627E+00 -0.6044985E-01
94 -1.767001 0.556550 1.693895 0.4546046E-01 0.1846618E+00 0.8117301E-01 0.2160855E+01 0.1152712E-01 0.4740312E-01 -0.4864078E-01 -0.1237661E-02
95 -1.697778 1.749407 0.516757 0.5828707E-01 0.2376695E+00 0.1443979E+00 0.2540544E+01 0.1955297E-01 0.6477033E-01 -0.7012328E-01 -0.5352950E-02
96 -1.768663 -2.780688 0.561429 0.1437246E+00 0.6025034E+00 0.1158931E+01 0.4510301E+01 0.1311190E-01 0.2136452E+00 -0.2766646E+00 -0.6301938E-01
97 -1.954112 -2.999778 -0.872910 0.1505741E+00 0.5918265E+00 0.1209042E+01 0.4962144E+01 0.4550229E-01 0.2210014E+00 -0.2940462E+00 -0.7304480E-01
99 -1.705672 -1.735091 -0.547137 0.4803710E-01 0.1966389E+00 0.9335210E-01 0.2224530E+01 0.1257049E-01 0.5099937E-01 -0.5283902E-01 -0.1839643E-02
100 -1.747891 2.766791 -0.567829 0.1668668E+00 0.6995474E+00 0.1591702E+01 0.4982104E+01 0.1810278E-01 0.2618086E+00 -0.3487304E+00 -0.8692179E-01
101 -0.033423 2.898980 0.026120 0.5770233E-02 0.2344241E-01 0.7679268E-03 0.5456739E+00 0.2380288E+01 0.4440064E-02 -0.3019526E-02 0.1420538E-02
102 -1.954049 2.985834 0.845693 0.1802619E+00 0.7037145E+00 0.1764841E+01 0.5632786E+01 0.4434997E-01 0.2824471E+00 -0.3889656E+00 -0.1065185E+00
106 -0.831674 -2.962886 -2.036477 0.1226228E+00 0.4783957E+00 0.7550949E+00 0.4359581E+01 0.3484344E-01 0.1666328E+00 -0.2136667E+00 -0.4703388E-01
107 0.015444 -2.903351 -0.008080 0.5300215E-02 0.2117640E-01 0.6229718E-03 0.5243043E+00 0.2598001E+01 0.3992021E-02 -0.2689940E-02 0.1302080E-02
108 -0.558070 -2.737283 1.840121 0.1293541E+00 0.5430883E+00 0.9096334E+00 0.4198005E+01 0.6131383E-02 0.1855100E+00 -0.2352480E+00 -0.4973794E-01
110 -0.849455 1.965204 3.014959 0.1363580E+00 0.5323789E+00 0.9539569E+00 0.4675846E+01 0.5144315E-01 0.1924516E+00 -0.2518084E+00 -0.5935683E-01
115 -0.587654 -1.760216 2.807528 0.1420398E+00 0.6016259E+00 0.1123583E+01 0.4428974E+01 0.2124463E-01 0.2112954E+00 -0.2721843E+00 -0.6088892E-01
117 -0.833136 2.948164 2.022244 0.9598168E-01 0.3774873E+00 0.4454235E+00 0.3673031E+01 0.3281108E-01 0.1206863E+00 -0.1470009E+00 -0.2631451E-01
119 -0.470265 -0.464433 -0.482018 0.1873878E+00 0.5211011E+00 0.1405953E+01 0.8114471E+01 0.3106656E-02 0.2630360E+00 -0.3957967E+00 -0.1327607E+00
120 -0.480787 0.483085 0.448362 0.1818137E+00 0.4926860E+00 0.1286189E+01 0.8161198E+01 0.1074515E-01 0.2496522E+00 -0.3761328E+00 -0.1264807E+00
122 -0.087907 -3.126783 3.247714 0.2439624E+00 0.8708511E+00 0.3156778E+01 0.7537156E+01 0.6975876E-03 0.4186311E+00 -0.6195493E+00 -0.2009183E+00
123 0.066365 -3.152082 -3.267079 0.2444550E+00 0.8679707E+00 0.3157193E+01 0.7587631E+01 0.4133200E-02 0.4190718E+00 -0.6211510E+00 -0.2020792E+00
125 -0.523852 1.714497 1.756856 0.4047452E-01 0.1688523E+00 0.6572316E-01 0.1947193E+01 0.3327225E-01 0.4184155E-01 -0.4147002E-01 0.3715263E-03
126 -0.546084 1.769029 -2.803214 0.1441846E+00 0.6090129E+00 0.1177111E+01 0.4485918E+01 0.1062405E-01 0.2153347E+00 -0.2784162E+00 -0.6308149E-01
131 0.510322 -1.694738 1.758652 0.4375968E-01 0.1844458E+00 0.7998591E-01 0.2030180E+01 0.1668253E-01 0.4634339E-01 -0.4657533E-01 -0.2319419E-03
132 0.556831 2.751799 1.848595 0.1247803E+00 0.5197508E+00 0.8353231E+00 0.4131059E+01 0.3047999E-02 0.1760885E+00 -0.2222393E+00 -0.4615082E-01
133 0.083306 3.147342 3.256030 0.2443283E+00 0.8645903E+00 0.3147598E+01 0.7610719E+01 0.2072964E-02 0.4182714E+00 -0.6203953E+00 -0.2021239E+00
134 -0.036885 3.146085 -3.259986 0.2548766E+00 0.9296725E+00 0.3516463E+01 0.7594512E+01 0.1317105E-02 0.4491291E+00 -0.6658401E+00 -0.2167110E+00
135 0.467193 -0.464365 0.469243 0.1914637E+00 0.5337959E+00 0.1473514E+01 0.8210734E+01 0.2924790E-02 0.2715850E+00 -0.4097210E+00 -0.1381360E+00
137 0.471853 0.479920 -0.476350 0.1873223E+00 0.5207546E+00 0.1405360E+01 0.8115140E+01 0.3102770E-02 0.2628756E+00 -0.3955626E+00 -0.1326870E+00
138 0.553880 1.707117 -1.759621 0.4926711E-01 0.2027340E+00 0.9991467E-01 0.2250514E+01 0.1203358E-01 0.5279966E-01 -0.5491581E-01 -0.2116151E-02
140 0.557097 -2.771114 -1.860080 0.1171151E+00 0.4872768E+00 0.7293693E+00 0.3964535E+01 0.7754355E-02 0.1617055E+00 -0.2015919E+00 -0.3988634E-01
141 0.834885 -2.953950 2.039766 0.1141062E+00 0.4444381E+00 0.6466742E+00 0.4162147E+01 0.2689170E-01 0.1511487E+00 -0.1911879E+00 -0.4003919E-01
142 1.856902 -0.560213 -2.743501 0.1149115E+00 0.4746200E+00 0.6929822E+00 0.3943417E+01 0.1115689E-01 0.1570877E+00 -0.1955204E+00 -0.3843269E-01
144 0.849161 -1.948923 3.008551 0.1332089E+00 0.5187291E+00 0.9062494E+00 0.4615599E+01 0.5129518E-01 0.1862151E+00 -0.2427479E+00 -0.5653280E-01
146 0.890920 1.949619 -3.035158 0.1638454E+00 0.6399226E+00 0.1445719E+01 0.5282948E+01 0.5516303E-01 0.2475153E+00 -0.3350500E+00 -0.8753470E-01
147 0.863035 2.967117 -2.031600 0.1397431E+00 0.5489475E+00 0.1027061E+01 0.4723886E+01 0.3009142E-01 0.1995398E+00 -0.2618428E+00 -0.6230294E-01
148 0.570848 -1.792250 -2.806565 0.1465112E+00 0.6142357E+00 0.1185404E+01 0.4568035E+01 0.2684964E-01 0.2192830E+00 -0.2850071E+00 -0.6572411E-01
150 1.768552 -0.548185 1.706905 0.4306318E-01 0.1828079E+00 0.7760057E-01 0.1994321E+01 0.1116081E-01 0.4565871E-01 -0.4561546E-01 0.4325432E-04
152 1.869557 0.536857 2.763968 0.1008082E+00 0.4184725E+00 0.5236917E+00 0.3595612E+01 0.8650122E-02 0.1324398E+00 -0.1602614E+00 -0.2782165E-01
153 2.042785 0.826007 -2.963914 0.1117920E+00 0.4367935E+00 0.6171803E+00 0.4092811E+01 0.2552470E-01 0.1472870E+00 -0.1853755E+00 -0.3808859E-01
154 1.773027 0.533928 -1.702605 0.4207983E-01 0.1776638E+00 0.7276570E-01 0.1974562E+01 0.1470018E-01 0.4422764E-01 -0.4403934E-01 0.1883081E-03
155 1.757959 2.803267 0.570538 0.1494383E+00 0.6264926E+00 0.1260276E+01 0.4628783E+01 0.1390005E-01 0.2252445E+00 -0.2938659E+00 -0.6862138E-01
156 1.694534 -1.776159 0.533919 0.4009078E-01 0.1678155E+00 0.6439853E-01 0.1928362E+01 0.2218014E-01 0.4145297E-01 -0.4095205E-01 0.5009136E-03
157 1.700705 1.756367 -0.530448 0.4845065E-01 0.1983709E+00 0.9541469E-01 0.2236838E+01 0.1366583E-01 0.5155030E-01 -0.5350787E-01 -0.1957572E-02
158 1.780619 -2.834899 -0.576222 0.1488204E+00 0.6245097E+00 0.1231787E+01 0.4611526E+01 0.2753278E-01 0.2240826E+00 -0.2920377E+00 -0.6795515E-01
159 1.967219 -3.033981 0.873963 0.1510141E+00 0.5887891E+00 0.1193226E+01 0.5012058E+01 0.6560765E-01 0.2210917E+00 -0.2949862E+00 -0.7389445E-01
160 1.952636 3.013403 -0.866138 0.1447840E+00 0.5716424E+00 0.1114102E+01 0.4812339E+01 0.4026610E-01 0.2098961E+00 -0.2768816E+00 -0.6698550E-01
161 2.046254 -0.852708 2.960964 0.1311486E+00 0.5075842E+00 0.8722894E+00 0.4595975E+01 0.4107192E-01 0.1817992E+00 -0.2367024E+00 -0.5490316E-01
162 3.046668 -0.885664 1.953297 0.1551009E+00 0.6063064E+00 0.1268751E+01 0.5088756E+01 0.6909769E-01 0.2296071E+00 -0.3076377E+00 -0.7803052E-01
163 2.813573 -0.582418 -1.774763 0.1511561E+00 0.6330397E+00 0.1269976E+01 0.4669011E+01 0.2672646E-01 0.2286595E+00 -0.2990591E+00 -0.7039959E-01
164 2.878072 0.063225 -0.062525 0.5134388E-02 0.2075985E-01 0.5634682E-03 0.5072283E+00 0.9083182E+01 0.3898724E-02 -0.2607486E-02 0.1291238E-02
165 2.802624 0.551955 1.782145 0.1335648E+00 0.5632913E+00 0.9787678E+00 0.4269400E+01 0.1546633E-01 0.1940867E+00 -0.2473506E+00 -0.5326388E-01
166 3.026470 0.860335 -1.953929 0.1410984E+00 0.5506513E+00 0.1028273E+01 0.4785640E+01 0.5711830E-01 0.2015760E+00 -0.2654892E+00 -0.6391318E-01
168 3.133224 -3.287530 -0.060666 0.2439819E+00 0.8656084E+00 0.3143275E+01 0.7583817E+01 0.4857913E-03 0.4177937E+00 -0.6191853E+00 -0.2013916E+00
169 2.738896 1.840166 0.561004 0.1378923E+00 0.5797566E+00 0.1064885E+01 0.4374560E+01 0.1170222E-01 0.2023002E+00 -0.2596613E+00 -0.5736110E-01
170 2.966203 2.026058 -0.839800 0.1320004E+00 0.5177814E+00 0.9057507E+00 0.4554342E+01 0.2588546E-01 0.1845533E+00 -0.2396612E+00 -0.5510795E-01
171 2.969876 -2.051154 0.829601 0.1115114E+00 0.4345369E+00 0.6148230E+00 0.4096870E+01 0.2191946E-01 0.1465995E+00 -0.1845648E+00 -0.3796530E-01
172 3.142287 3.250631 0.072240 0.2545349E+00 0.9256558E+00 0.3498347E+01 0.7610428E+01 0.1538164E-02 0.4478025E+00 -0.6641910E+00 -0.2163886E+00
173 3.273254 -0.077162 -3.128894 0.2441260E+00 0.8668134E+00 0.3147651E+01 0.7580727E+01 0.1894813E-02 0.4182637E+00 -0.6198240E+00 -0.2015604E+00
174 3.281164 0.026408 3.134566 0.2437668E+00 0.8706732E+00 0.3152061E+01 0.7528623E+01 0.2071179E-02 0.4182360E+00 -0.6188037E+00 -0.2005677E+00
175 -4.193378 3.849164 -0.858543 0.3270451E+00 -0.1815885E+01 0.6371371E+01 -0.5891206E+01 0.2374679E-02 0.1430922E+00 -0.7401556E+00 -0.5970634E+00
176 -3.230603 0.076686 -3.158859 0.2554292E+00 0.9319152E+00 0.3534558E+01 0.7603630E+01 0.2257729E-02 0.4505666E+00 -0.6681545E+00 -0.2175878E+00
177 -2.763338 0.563059 -1.771229 0.1336684E+00 0.5563297E+00 0.9878945E+00 0.4328414E+01 0.2412274E-01 0.1930560E+00 -0.2470296E+00 -0.5397358E-01
178 -2.994867 -0.860716 -1.970705 0.1464525E+00 0.5786709E+00 0.1141930E+01 0.4845548E+01 0.4252247E-01 0.2132775E+00 -0.2818874E+00 -0.6860982E-01
179 -2.790660 -0.560045 1.781857 0.1482690E+00 0.6274364E+00 0.1249673E+01 0.4561707E+01 0.1180630E-01 0.2238303E+00 -0.2908014E+00 -0.6697116E-01
180 -2.713469 1.809726 -0.538085 0.1477418E+00 0.6255010E+00 0.1236231E+01 0.4548737E+01 0.2174514E-01 0.2228018E+00 -0.2892284E+00 -0.6642656E-01
181 -0.528561 2.735805 -1.839288 0.1160476E+00 0.4847629E+00 0.7288612E+00 0.3924739E+01 0.6810015E-02 0.1600675E+00 -0.1989442E+00 -0.3887675E-01
182 0.597216 1.785294 2.827505 0.1626993E+00 0.6775950E+00 0.1480903E+01 0.4931199E+01 0.3266227E-01 0.2521557E+00 -0.3349126E+00 -0.8275691E-01
183 2.745680 -1.872342 -0.548199 0.1119307E+00 0.4648486E+00 0.6584619E+00 0.3853749E+01 0.9408004E-02 0.1521168E+00 -0.1880215E+00 -0.3590469E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 0.009201 -2.323092 -0.027993 0.4595059E-02 0.1863049E-01 0.1672656E-03 0.4697576E+00 -0.3395469E+00 0.3469741E-02 -0.2281859E-02 0.1187882E-02
68 -1.097700 -1.089820 1.126563 0.5265997E-02 0.2039237E-01 0.1511909E-03 0.5386167E+00 -0.8708900E-01 0.3856381E-02 -0.2614670E-02 0.1241711E-02
75 -0.009866 0.041607 2.320541 0.4454462E-02 0.1801766E-01 0.1532654E-03 0.4612187E+00 -0.3388640E+00 0.3349196E-02 -0.2193978E-02 0.1155218E-02
80 1.111005 -1.133405 -1.107739 0.5057451E-02 0.1944498E-01 0.1383179E-03 0.5280703E+00 -0.6191231E-01 0.3668677E-02 -0.2476109E-02 0.1192569E-02
82 -2.314058 -0.030702 -0.013223 0.4963942E-02 0.2061767E-01 0.2051877E-03 0.4827823E+00 -0.3158804E+00 0.3851022E-02 -0.2547627E-02 0.1303396E-02
83 1.086815 1.103498 1.146998 0.5128837E-02 0.1975231E-01 0.1421485E-03 0.5321409E+00 -0.6290373E-01 0.3730011E-02 -0.2521944E-02 0.1208067E-02
92 -1.083706 1.102101 -1.132901 0.5489230E-02 0.2192186E-01 0.1726356E-03 0.5369347E+00 -0.1395756E+00 0.4144085E-02 -0.2807706E-02 0.1336380E-02
112 0.026051 0.004305 -2.325459 0.4738217E-02 0.1932584E-01 0.1812624E-03 0.4766134E+00 -0.3151371E+00 0.3604764E-02 -0.2378067E-02 0.1226697E-02
139 0.010357 2.313868 -0.009666 0.4964756E-02 0.2062762E-01 0.2006141E-03 0.4826814E+00 -0.3041202E+00 0.3852793E-02 -0.2548682E-02 0.1304111E-02
151 2.337629 -0.011654 0.003491 0.4559850E-02 0.1855134E-01 0.1733279E-03 0.4657527E+00 -0.3462987E+00 0.3451904E-02 -0.2265973E-02 0.1185931E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 131 1 13 2.401768 2.403663 27
2 115 1 24 1.907952 1.908468 27
3 108 1 26 1.946812 1.947312 25
4 144 1 33 1.948090 1.948981 25
5 141 1 39 2.010904 2.011743 25
6 122 1 41 1.710635 1.710648 24
7 59 2 14 2.419451 2.420989 30
8 148 2 21 1.896949 1.897563 27
9 140 2 28 1.987015 1.987546 25
10 84 2 36 1.946009 1.946836 28
11 106 2 37 1.981561 1.982480 27
12 123 2 42 1.709947 1.709958 22
13 138 3 15 2.372666 2.374426 27
14 126 3 23 1.926542 1.926982 25
15 181 3 25 2.014097 2.014488 25
16 146 3 34 1.889448 1.890039 25
17 147 3 40 1.952047 1.952741 26
18 134 3 43 1.721038 1.721046 22
19 125 4 16 2.438894 2.440287 27
20 182 4 22 1.855929 1.856443 24
21 132 4 27 1.961927 1.962403 27
22 110 4 35 1.937532 1.938428 28
23 117 4 38 2.078919 2.079421 27
24 133 4 44 1.710259 1.710268 22
25 156 5 13 2.439740 2.441445 31
26 183 5 18 2.005907 2.006487 25
27 158 5 28 1.890018 1.890610 26
28 171 5 29 2.019596 2.020397 25
29 159 5 39 1.897100 1.897858 26
30 168 5 45 1.710666 1.710679 21
31 157 6 15 2.380622 2.382337 31
32 169 6 20 1.945057 1.945459 25
33 155 6 27 1.913322 1.913799 28
34 170 6 31 1.975109 1.975791 24
35 160 6 40 1.937314 1.938022 27
36 172 6 46 1.721677 1.721682 22
37 95 7 16 2.298400 2.299813 29
38 180 7 19 1.919260 1.919861 24
39 100 7 25 1.871231 1.871752 27
40 73 7 32 1.961682 1.962489 27
41 102 7 38 1.852872 1.853672 24
42 61 7 47 1.856211 1.857904 26
43 99 8 14 2.384304 2.386044 30
44 77 8 17 1.960439 1.960801 27
45 96 8 26 1.928573 1.929037 27
46 70 8 30 1.958374 1.959044 27
47 97 8 37 1.922648 1.923337 27
48 69 8 48 1.721526 1.721530 23
49 56 9 14 2.372800 2.374556 30
50 177 9 19 1.958949 1.959380 25
51 87 9 23 1.940321 1.940717 27
52 178 9 30 1.932982 1.933692 24
53 85 9 36 1.940865 1.941511 27
54 176 9 49 1.720207 1.720209 21
55 94 10 16 2.409363 2.411056 30
56 179 10 17 1.915703 1.916113 24
57 86 10 24 1.962731 1.963124 27
58 65 10 32 1.925412 1.925907 26
59 93 10 35 1.957916 1.958610 28
60 64 10 50 1.720147 1.720151 22
61 150 11 13 2.406776 2.408800 32
62 165 11 20 1.932525 1.933096 26
63 152 11 22 2.047442 2.047955 28
64 162 11 29 1.885695 1.886395 27
65 161 11 33 1.955202 1.956021 28
66 174 11 51 1.710852 1.710865 20
67 154 12 15 2.419712 2.421219 31
68 163 12 18 1.884315 1.884886 27
69 142 12 21 1.995920 1.996514 25
70 166 12 31 1.923908 1.924739 25
71 153 12 34 2.018491 2.019345 28
72 173 12 52 1.710498 1.710510 22
73 135 13 53 1.685484 1.685487 24
74 119 14 53 1.694523 1.694528 25
75 137 15 53 1.694652 1.694656 23
76 120 16 53 1.708290 1.708315 24
77 164 18 20 3.286268 3.302080 35
78 78 21 23 3.260919 3.270638 35
79 101 25 27 3.221592 3.230559 35
80 107 26 28 3.267101 3.276376 35
81 175 47 54 0.982004 0.982301 18

Timing

Factor
Cpu 318959.02
System 781.26
Elapsed 321449.97


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