GENERAL INFO

Title: /AsMoW As01Mo04W08O40-0H-iso-25647124
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115782
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo4O40W8
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 1.01
System 0.04
Elapsed 2.54

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.06
System 0.04
Elapsed 1.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.04
Elapsed 0.97

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.04
Elapsed 2.13

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -393.3847 eV
Kinetic Energy 414.1726 eV
Coulomb (Steric+OrbInt) Energy -92.7886 eV
XC Energy -371.2871 eV
Solvation -10.3044 eV
Total Bonding Energy -453.5921 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000076001
Orthogonalized Fragments: 0.00054996216154
SCF: 0.00030639970562

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
-0.18132499 0.70238011 1.05328154 1.27891305

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.90190732 3.63227776 -3.61525546 1.00647681 7.52181753 1.89543051

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.745689 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.404 41.596 227.637 318.637
Internal Energy (kcal.mol-1): 0.889 0.889 123.737 125.514
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.705 228.666
G (kJ.mol-1 // kcal.mol-1) -43634.8 // -10429

QTAIM

Geometry in the CP search

Atom x y z
W 0.109398 -2.516091 2.577547
W 0.116329 2.525673 -2.577069
W 2.518921 -2.582790 0.099215
W -2.512106 2.575753 0.118370
W -2.522433 -2.596136 -0.135653
W -2.569771 -0.106885 -2.521600
W 2.591115 -0.107814 2.514801
W 2.592838 0.131291 -2.519680
Mo -0.088880 -2.528512 -2.603626
Mo -0.132282 2.518421 2.626892
Mo 2.516459 2.609210 -0.079383
Mo -2.607437 0.077111 2.517539
O 0.975342 -0.970347 0.971399
O -0.990437 -0.979755 -0.973369
O 0.971184 0.973996 -0.991117
O -0.984600 0.984683 0.975903
O -3.023676 -1.169499 1.148296
O 2.987518 -1.171884 -1.150093
O -2.992916 1.154246 -1.129085
O 3.017397 1.154740 1.139699
O 1.163951 -1.153371 -3.004308
O 1.179609 1.158017 2.992801
O -1.158769 1.130992 -3.000343
O -1.155279 -1.126884 3.008431
O -1.133129 2.994206 -1.166513
O -1.153374 -2.977450 1.168172
O 1.154750 3.013102 1.156032
O 1.138087 -3.020078 -1.153234
O 3.409711 -1.530179 1.498978
O -3.419249 -1.526159 -1.496270
O 3.416085 1.516697 -1.512647
O -3.406370 1.544585 1.521093
O 1.521118 -1.487852 3.409106
O 1.518216 1.487761 -3.426318
O -1.530353 1.521653 3.428612
O -1.541404 -1.519157 -3.406941
O -1.511200 -3.426672 -1.520731
O -1.491556 3.425447 1.517179
O 1.496068 -3.406049 1.528491
O 1.516682 3.408827 -1.553627
O -0.212350 -3.705084 3.783475
O 0.222736 -3.721081 -3.793322
O -0.209784 3.711676 -3.785259
O 0.203182 3.718049 3.804048
O 3.711484 -3.787496 -0.213759
O 3.714644 3.796764 0.222611
O -3.704803 3.778606 -0.206621
O -3.715171 -3.796748 0.195141
O -3.776693 0.214242 -3.710450
O -3.791546 -0.226541 3.718061
O 3.794066 0.206165 3.709296
O 3.789844 -0.200449 -3.716123
As -0.011265 0.008449 -0.003950

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 0.109398 -2.516091 2.577547 0.4361414E+07
2 0.116329 2.525673 -2.577069 0.4361414E+07
3 2.518921 -2.582790 0.099215 0.4361414E+07
4 -2.512106 2.575753 0.118370 0.4361414E+07
5 -2.522433 -2.596136 -0.135653 0.4361414E+07
6 -2.569771 -0.106885 -2.521600 0.4361414E+07
7 2.591115 -0.107814 2.514801 0.4361414E+07
8 2.592838 0.131291 -2.519680 0.4361414E+07
9 -0.088880 -2.528512 -2.603626 0.1240648E+06
10 -0.132282 2.518421 2.626892 0.1240648E+06
11 2.516459 2.609210 -0.079383 0.1240647E+06
12 -2.607437 0.077111 2.517539 0.1240648E+06
13 0.975342 -0.970347 0.971399 0.3190121E+03
14 -0.990437 -0.979755 -0.973369 0.3190197E+03
15 0.971184 0.973996 -0.991117 0.3190217E+03
16 -0.984600 0.984683 0.975903 0.3190321E+03
17 -3.023676 -1.169499 1.148296 0.3189696E+03
18 2.987518 -1.171884 -1.150093 0.3188720E+03
19 -2.992916 1.154246 -1.129085 0.3188742E+03
20 3.017397 1.154740 1.139699 0.3189430E+03
21 1.163951 -1.153371 -3.004308 0.3189655E+03
22 1.179609 1.158017 2.992801 0.3189505E+03
23 -1.158769 1.130992 -3.000343 0.3188729E+03
24 -1.155279 -1.126884 3.008431 0.3189429E+03
25 -1.133129 2.994206 -1.166513 0.3188722E+03
26 -1.153374 -2.977450 1.168172 0.3188732E+03
27 1.154750 3.013102 1.156032 0.3190409E+03
28 1.138087 -3.020078 -1.153234 0.3189415E+03
29 3.409711 -1.530179 1.498978 0.3189803E+03
30 -3.419249 -1.526159 -1.496270 0.3189856E+03
31 3.416085 1.516697 -1.512647 0.3190496E+03
32 -3.406370 1.544585 1.521093 0.3190588E+03
33 1.521118 -1.487852 3.409106 0.3189809E+03
34 1.518216 1.487761 -3.426318 0.3189838E+03
35 -1.530353 1.521653 3.428612 0.3191356E+03
36 -1.541404 -1.519157 -3.406941 0.3190532E+03
37 -1.511200 -3.426672 -1.520731 0.3190480E+03
38 -1.491556 3.425447 1.517179 0.3190521E+03
39 1.496068 -3.406049 1.528491 0.3189792E+03
40 1.516682 3.408827 -1.553627 0.3190476E+03
41 -0.212350 -3.705084 3.783475 0.3194046E+03
42 0.222736 -3.721081 -3.793322 0.3195531E+03
43 -0.209784 3.711676 -3.785259 0.3194055E+03
44 0.203182 3.718049 3.804048 0.3195526E+03
45 3.711484 -3.787496 -0.213759 0.3194043E+03
46 3.714644 3.796764 0.222611 0.3195495E+03
47 -3.704803 3.778606 -0.206621 0.3194054E+03
48 -3.715171 -3.796748 0.195141 0.3194053E+03
49 -3.776693 0.214242 -3.710450 0.3194050E+03
50 -3.791546 -0.226541 3.718061 0.3195546E+03
51 3.794066 0.206165 3.709296 0.3194039E+03
52 3.789844 -0.200449 -3.716123 0.3194033E+03
53 -0.011265 0.008449 -0.003950 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -0.538676 -0.520382 1.661938 0.8860099E-02 0.3433186E-01 0.9582026E-03 0.7614595E+00 -0.1467562E+01 0.6811240E-02 -0.5039515E-02 0.1771725E-02
55 -1.659686 0.531449 -0.529770 0.9368667E-02 0.3630407E-01 0.1073383E-02 0.7902919E+00 -0.1469925E+01 0.7246129E-02 -0.5416240E-02 0.1829889E-02
56 -2.897128 -0.172787 -0.151914 0.5459617E-02 0.2243314E-01 0.5653542E-03 0.5199882E+00 -0.2860235E+01 0.4224897E-02 -0.2841509E-02 0.1383388E-02
61 -1.048494 -2.168660 -1.417795 0.2728491E-01 0.1087357E+00 0.1505740E-01 0.1567154E+01 -0.2886783E+01 0.2522285E-01 -0.2326178E-01 0.1961073E-02
63 -2.891112 0.184280 0.203585 0.5416376E-02 0.2254700E-01 0.5417138E-03 0.5105510E+00 -0.2274427E+01 0.4237475E-02 -0.2838200E-02 0.1399275E-02
65 -0.167141 2.897681 0.182416 0.5334720E-02 0.2199891E-01 0.5196106E-03 0.5101895E+00 -0.2325047E+01 0.4134135E-02 -0.2768543E-02 0.1365592E-02
66 -1.756255 -1.722588 1.752113 0.1223387E-01 0.6172415E-01 0.2530754E-02 0.7251558E+00 -0.1243420E+01 0.1215234E-01 -0.8873648E-02 0.3278695E-02
72 -0.533769 1.656255 -0.540791 0.9207031E-02 0.3563374E-01 0.1034163E-02 0.7821400E+00 -0.1470035E+01 0.7100230E-02 -0.5292026E-02 0.1808204E-02
73 -2.179809 -1.247859 -1.206141 0.2960178E-01 0.1219952E+00 0.2182294E-01 0.1600050E+01 -0.8634967E+01 0.2846580E-01 -0.2643280E-01 0.2032998E-02
74 -1.683558 -0.530011 0.539481 0.8695322E-02 0.3370696E-01 0.9207981E-03 0.7516857E+00 -0.1463860E+01 0.6673538E-02 -0.4920334E-02 0.1753204E-02
78 -0.534723 -1.648197 0.536106 0.9031310E-02 0.3532960E-01 0.1006569E-02 0.7639395E+00 -0.1458157E+01 0.7012837E-02 -0.5193273E-02 0.1819563E-02
80 -0.542866 0.525070 -1.659693 0.9177396E-02 0.3562204E-01 0.1027775E-02 0.7782041E+00 -0.1463258E+01 0.7092057E-02 -0.5278604E-02 0.1813452E-02
82 -1.734854 1.733045 -1.737886 0.1236197E-01 0.6245521E-01 0.2587438E-02 0.7292175E+00 -0.1241122E+01 0.1230685E-01 -0.8999887E-02 0.3306958E-02
84 -2.171426 1.083451 1.375063 0.2833868E-01 0.1147781E+00 0.1778474E-01 0.1581443E+01 -0.3765645E+01 0.2669281E-01 -0.2469109E-01 0.2001718E-02
88 1.728514 -1.758976 -1.747158 0.1225052E-01 0.6187596E-01 0.2543692E-02 0.7250185E+00 -0.1245501E+01 0.1218188E-01 -0.8894764E-02 0.3287113E-02
90 -1.396817 1.077610 2.174526 0.2659036E-01 0.1063448E+00 0.1527855E-01 0.1534984E+01 -0.3783393E+01 0.2452571E-01 -0.2246520E-01 0.2060504E-02
97 -0.184982 -2.891139 -0.178545 0.5362803E-02 0.2219525E-01 0.5311517E-03 0.5101206E+00 -0.2361306E+01 0.4170969E-02 -0.2793125E-02 0.1377844E-02
101 -1.059465 2.168634 1.405316 0.2799655E-01 0.1127262E+00 0.1661210E-01 0.1577959E+01 -0.3198563E+01 0.2619926E-01 -0.2421697E-01 0.1982294E-02
102 0.515854 -1.670279 -0.540992 0.8647657E-02 0.3362036E-01 0.9102974E-03 0.7467494E+00 -0.1456334E+01 0.6649476E-02 -0.4893862E-02 0.1755614E-02
103 0.530436 1.675281 0.533091 0.8577750E-02 0.3308142E-01 0.9056064E-03 0.7487176E+00 -0.1488973E+01 0.6545596E-02 -0.4820838E-02 0.1724758E-02
105 -1.089408 -1.375038 -2.165040 0.2800101E-01 0.1130771E+00 0.1732855E-01 0.1573480E+01 -0.3863363E+01 0.2625970E-01 -0.2425014E-01 0.2009566E-02
106 -0.180679 -0.196293 -2.888415 0.5389710E-02 0.2241493E-01 0.5441929E-03 0.5093522E+00 -0.2405031E+01 0.4211533E-02 -0.2819335E-02 0.1392198E-02
107 0.528949 0.548230 1.660401 0.8682027E-02 0.3378009E-01 0.9286644E-03 0.7481482E+00 -0.1468774E+01 0.6683036E-02 -0.4921050E-02 0.1761986E-02
109 -0.186086 0.208629 2.892231 0.5255725E-02 0.2185282E-01 0.5021684E-03 0.5009874E+00 -0.2168964E+01 0.4098302E-02 -0.2733400E-02 0.1364902E-02
111 0.128782 -0.102353 2.892019 0.5346599E-02 0.2173737E-01 0.5783024E-03 0.5182456E+00 -0.6521668E+01 0.4092281E-02 -0.2750222E-02 0.1342060E-02
115 0.134552 -2.887497 0.148391 0.5417947E-02 0.2217482E-01 0.5773180E-03 0.5193710E+00 -0.3837803E+01 0.4175676E-02 -0.2807648E-02 0.1368028E-02
124 0.180824 2.888460 -0.173294 0.5369361E-02 0.2219434E-01 0.5537031E-03 0.5111816E+00 -0.2869848E+01 0.4171779E-02 -0.2794973E-02 0.1376806E-02
125 1.668184 0.546226 0.514136 0.8653212E-02 0.3361802E-01 0.9123872E-03 0.7476011E+00 -0.1459066E+01 0.6650207E-02 -0.4895908E-02 0.1754299E-02
127 0.518329 -0.544724 -1.670231 0.8724985E-02 0.3394822E-01 0.9360416E-03 0.7505922E+00 -0.1466438E+01 0.6719755E-02 -0.4952457E-02 0.1767299E-02
132 0.160527 0.144188 -2.892092 0.5426449E-02 0.2225979E-01 0.5612957E-03 0.5187421E+00 -0.3012951E+01 0.4191095E-02 -0.2817241E-02 0.1373854E-02
139 1.257742 1.187367 -2.181978 0.2939070E-01 0.1207205E+00 0.2125632E-01 0.1597774E+01 -0.7837762E+01 0.2815692E-01 -0.2613371E-01 0.2023203E-02
145 1.653740 -0.530375 -0.538028 0.8898015E-02 0.3484517E-01 0.9720105E-03 0.7556010E+00 -0.1449836E+01 0.6904571E-02 -0.5097851E-02 0.1806721E-02
146 1.377591 2.166793 -1.083454 0.2770585E-01 0.1112940E+00 0.1650737E-01 0.1570702E+01 -0.3516034E+01 0.2583274E-01 -0.2384198E-01 0.1990762E-02
148 1.209085 -2.164272 1.237338 0.2906722E-01 0.1194093E+00 0.2098321E-01 0.1585797E+01 -0.9267476E+01 0.2779149E-01 -0.2573067E-01 0.2060819E-02
149 1.753185 1.756697 1.733096 0.1206384E-01 0.6071882E-01 0.2454343E-02 0.7201655E+00 -0.1251080E+01 0.1194179E-01 -0.8703868E-02 0.3237918E-02
150 2.158891 1.428706 -1.036644 0.2714329E-01 0.1078505E+00 0.1460544E-01 0.1566373E+01 -0.2748832E+01 0.2501400E-01 -0.2306538E-01 0.1948620E-02
153 2.891176 -0.141111 0.128249 0.5393300E-02 0.2204995E-01 0.5795239E-03 0.5183582E+00 -0.4489021E+01 0.4151232E-02 -0.2789976E-02 0.1361255E-02
155 2.896682 0.175484 -0.181420 0.5331343E-02 0.2205934E-01 0.5259068E-03 0.5082550E+00 -0.2368458E+01 0.4143714E-02 -0.2772593E-02 0.1371121E-02
158 1.276893 -1.166268 2.164444 0.2908621E-01 0.1191750E+00 0.2075657E-01 0.1590645E+01 -0.8054301E+01 0.2776104E-01 -0.2572834E-01 0.2032703E-02
163 2.167272 -1.278676 1.168270 0.2895455E-01 0.1184830E+00 0.2049470E-01 0.1587883E+01 -0.7920374E+01 0.2758622E-01 -0.2555168E-01 0.2034537E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.815104 0.551689 -2.760425 0.1406886E+00 0.5923757E+00 0.1112041E+01 0.4427048E+01 0.8005828E-02 0.2079991E+00 -0.2679042E+00 -0.5990517E-01
58 -1.741918 -0.533516 -1.709977 0.4885132E-01 0.1996336E+00 0.9711904E-01 0.2253409E+01 0.1110319E-01 0.5201627E-01 -0.5412414E-01 -0.2107874E-02
59 -3.241025 -0.084329 3.160351 0.2422399E+00 0.8632921E+00 0.3104323E+01 0.7513890E+01 0.2295357E-03 0.4141604E+00 -0.6124978E+00 -0.1983374E+00
60 -1.836745 -0.557048 2.759241 0.1286926E+00 0.5387707E+00 0.8969647E+00 0.4195643E+01 0.4827291E-02 0.1839822E+00 -0.2332717E+00 -0.4928952E-01
62 -3.168354 -3.246181 0.042845 0.2526126E+00 0.9209999E+00 0.3448925E+01 0.7552868E+01 0.1333127E-02 0.4433413E+00 -0.6564325E+00 -0.2130913E+00
64 -3.006878 0.852790 1.979659 0.1339192E+00 0.5236841E+00 0.9186371E+00 0.4612630E+01 0.5285081E-01 0.1879291E+00 -0.2449371E+00 -0.5700803E-01
67 -2.969618 2.014940 0.861732 0.1382260E+00 0.5418388E+00 0.1002231E+01 0.4699582E+01 0.3225233E-01 0.1964071E+00 -0.2573546E+00 -0.6094743E-01
68 -1.710462 1.741144 0.536203 0.5004667E-01 0.2051749E+00 0.1033643E+00 0.2282693E+01 0.1195169E-01 0.5371047E-01 -0.5612720E-01 -0.2416732E-02
69 -3.002198 -0.861560 -1.964561 0.1417190E+00 0.5588393E+00 0.1061334E+01 0.4750138E+01 0.3833114E-01 0.2037467E+00 -0.2677836E+00 -0.6403687E-01
70 -2.902056 -0.025556 -0.005463 0.5487361E-02 0.2199627E-01 0.6688518E-03 0.5348146E+00 0.2613551E+01 0.4156209E-02 -0.2813350E-02 0.1342859E-02
71 -2.808581 -0.583755 1.790066 0.1459616E+00 0.6155492E+00 0.1184830E+01 0.4529826E+01 0.2409473E-01 0.2187720E+00 -0.2836566E+00 -0.6488467E-01
76 -3.223364 0.066236 -3.165393 0.2527181E+00 0.9213147E+00 0.3451070E+01 0.7555544E+01 0.1259762E-02 0.4435955E+00 -0.6568624E+00 -0.2132669E+00
77 -1.719666 -1.748433 -0.543777 0.4844219E-01 0.1988888E+00 0.9574178E-01 0.2230364E+01 0.1226945E-01 0.5163124E-01 -0.5354027E-01 -0.1909032E-02
81 -2.778796 0.564764 -1.776392 0.1447533E+00 0.6100383E+00 0.1182238E+01 0.4507859E+01 0.8712905E-02 0.2162550E+00 -0.2800004E+00 -0.6374543E-01
85 -2.751778 1.816209 -0.544580 0.1357254E+00 0.5711911E+00 0.1027685E+01 0.4324476E+01 0.8447930E-02 0.1981195E+00 -0.2534411E+00 -0.5532168E-01
86 -2.981472 -2.013908 -0.856845 0.1406917E+00 0.5522914E+00 0.1041109E+01 0.4748528E+01 0.3287885E-01 0.2013224E+00 -0.2645719E+00 -0.6324952E-01
87 -2.772468 -1.834671 0.544241 0.1251789E+00 0.5240609E+00 0.8587291E+00 0.4118922E+01 0.1472696E-01 0.1772837E+00 -0.2235522E+00 -0.4626851E-01
89 -1.761881 0.522182 1.712730 0.4247074E-01 0.1786641E+00 0.7416078E-01 0.1994002E+01 0.1805291E-01 0.4462137E-01 -0.4457672E-01 0.4464885E-04
91 -2.027195 0.834843 2.975829 0.1119626E+00 0.4346868E+00 0.6172245E+00 0.4123109E+01 0.2657757E-01 0.1471253E+00 -0.1855790E+00 -0.3845364E-01
93 0.019952 0.004136 -2.896199 0.5449713E-02 0.2185865E-01 0.6568191E-03 0.5320420E+00 0.2893057E+01 0.4127680E-02 -0.2790697E-02 0.1336982E-02
95 -1.972033 -3.021028 -0.874514 0.1572068E+00 0.6179814E+00 0.1327452E+01 0.5106108E+01 0.5246095E-01 0.2344752E+00 -0.3144551E+00 -0.7997988E-01
96 -1.790632 -2.782521 0.558948 0.1434563E+00 0.6060766E+00 0.1163019E+01 0.4469768E+01 0.1058062E-01 0.2138887E+00 -0.2762582E+00 -0.6236953E-01
98 -1.774554 2.782125 -0.565710 0.1427965E+00 0.6032179E+00 0.1151761E+01 0.4456577E+01 0.8564932E-02 0.2125483E+00 -0.2742921E+00 -0.6174381E-01
99 -1.957339 3.009177 0.863428 0.1482895E+00 0.5829145E+00 0.1169526E+01 0.4911254E+01 0.4626570E-01 0.2164375E+00 -0.2871463E+00 -0.7070885E-01
100 -0.531936 -1.720994 -1.754537 0.4173975E-01 0.1761054E+00 0.7130891E-01 0.1965276E+01 0.1116861E-01 0.4377155E-01 -0.4351675E-01 0.2547936E-03
104 -0.856501 -1.983646 -3.005646 0.1347685E+00 0.5271644E+00 0.9312220E+00 0.4630711E+01 0.5310923E-01 0.1895751E+00 -0.2473592E+00 -0.5778405E-01
108 -0.845722 2.976400 2.026868 0.1246036E+00 0.4835936E+00 0.7792821E+00 0.4429452E+01 0.3783507E-01 0.1698512E+00 -0.2188040E+00 -0.4895281E-01
110 0.069552 -0.043429 2.894273 0.5348397E-02 0.2151273E-01 0.6164074E-03 0.5239506E+00 0.6154952E+01 0.4055106E-02 -0.2732028E-02 0.1323077E-02
112 0.461456 0.473100 -0.480373 0.1873703E+00 0.5192946E+00 0.1401437E+01 0.8141426E+01 0.2831096E-02 0.2627074E+00 -0.3955911E+00 -0.1328837E+00
113 0.533025 -1.706190 1.736662 0.4726498E-01 0.1930417E+00 0.8965195E-01 0.2205606E+01 0.1211099E-01 0.4991419E-01 -0.5156796E-01 -0.1653768E-02
114 -0.835952 -2.979953 -2.019264 0.1169481E+00 0.4560849E+00 0.6805962E+00 0.4225613E+01 0.3027344E-01 0.1563157E+00 -0.1986103E+00 -0.4229452E-01
116 -0.560892 -2.746195 1.824040 0.1368177E+00 0.5774405E+00 0.1049843E+01 0.4335204E+01 0.9224407E-02 0.2005452E+00 -0.2567302E+00 -0.5618506E-01
117 0.533548 1.712266 -1.745695 0.4875009E-01 0.1996608E+00 0.9695305E-01 0.2245325E+01 0.1162195E-01 0.5195612E-01 -0.5399703E-01 -0.2040910E-02
118 -0.548461 1.718538 1.765426 0.4288626E-01 0.1820125E+00 0.7665166E-01 0.1989340E+01 0.8718614E-02 0.4542227E-01 -0.4534143E-01 0.8084542E-04
119 -0.873182 1.979373 3.030955 0.1518546E+00 0.5925792E+00 0.1207565E+01 0.5026279E+01 0.6895396E-01 0.2228660E+00 -0.2975873E+00 -0.7472124E-01
120 -0.562066 1.779874 -2.785985 0.1407836E+00 0.5937594E+00 0.1114610E+01 0.4421701E+01 0.7983913E-02 0.2083527E+00 -0.2682655E+00 -0.5991282E-01
122 0.861967 1.961625 -3.009678 0.1438594E+00 0.5671935E+00 0.1096564E+01 0.4798576E+01 0.3994875E-01 0.2079373E+00 -0.2740762E+00 -0.6613892E-01
123 -0.548124 2.758968 -1.823017 0.1390092E+00 0.5855398E+00 0.1084377E+01 0.4389983E+01 0.8067740E-02 0.2046945E+00 -0.2630041E+00 -0.5830959E-01
126 -0.564907 -1.772653 2.789590 0.1442709E+00 0.6044639E+00 0.1167085E+01 0.4524187E+01 0.1201562E-01 0.2146901E+00 -0.2782643E+00 -0.6357416E-01
128 -0.483502 -0.467311 -0.470311 0.1869846E+00 0.5181003E+00 0.1394403E+01 0.8132222E+01 0.2383090E-02 0.2619045E+00 -0.3942839E+00 -0.1323794E+00
129 0.542050 2.761282 1.848279 0.1092498E+00 0.4524550E+00 0.6218440E+00 0.3802528E+01 0.8563418E-02 0.1470955E+00 -0.1810773E+00 -0.3398179E-01
130 -0.480341 0.479423 0.467642 0.1888805E+00 0.5254724E+00 0.1430092E+01 0.8154085E+01 0.2616333E-02 0.2661098E+00 -0.4008515E+00 -0.1347417E+00
134 -0.064211 -3.160068 3.230657 0.2530770E+00 0.9193663E+00 0.3452395E+01 0.7589486E+01 0.1308662E-02 0.4439576E+00 -0.6580737E+00 -0.2141160E+00
135 0.076979 -3.167021 -3.240267 0.2424272E+00 0.8618409E+00 0.3103414E+01 0.7536246E+01 0.9967151E-03 0.4142670E+00 -0.6130738E+00 -0.1988068E+00
136 0.026365 -2.892642 0.038501 0.5428806E-02 0.2178296E-01 0.6459557E-03 0.5304814E+00 0.3663781E+01 0.4111970E-02 -0.2778201E-02 0.1333769E-02
137 0.556577 -2.770450 -1.834327 0.1245455E+00 0.5206438E+00 0.8344125E+00 0.4111046E+01 0.2741960E-02 0.1759569E+00 -0.2217528E+00 -0.4579595E-01
138 0.574980 -1.798214 -2.796363 0.1441604E+00 0.6076066E+00 0.1151965E+01 0.4495041E+01 0.2304454E-01 0.2150685E+00 -0.2782353E+00 -0.6316682E-01
140 0.561807 1.797285 2.800782 0.1362118E+00 0.5739955E+00 0.1020045E+01 0.4329085E+01 0.1895783E-01 0.1992024E+00 -0.2549059E+00 -0.5570352E-01
141 -0.059553 3.167901 -3.231328 0.2527967E+00 0.9215632E+00 0.3453370E+01 0.7557421E+01 0.1126869E-02 0.4437872E+00 -0.6571837E+00 -0.2133964E+00
142 0.031857 2.897641 -0.022119 0.5397809E-02 0.2163298E-01 0.6466621E-03 0.5290858E+00 0.2665025E+01 0.4082400E-02 -0.2756556E-02 0.1325844E-02
143 0.046609 3.160653 3.256515 0.2418538E+00 0.8636367E+00 0.3097662E+01 0.7490950E+01 0.3978661E-03 0.4135002E+00 -0.6110913E+00 -0.1975911E+00
144 0.463743 -0.462817 0.465648 0.1859731E+00 0.5136596E+00 0.1376963E+01 0.8128703E+01 0.1190616E-03 0.2595844E+00 -0.3907539E+00 -0.1311695E+00
147 0.845494 -2.970763 2.007295 0.1391830E+00 0.5484259E+00 0.1019301E+01 0.4696836E+01 0.3212400E-01 0.1987321E+00 -0.2603577E+00 -0.6162561E-01
151 0.859752 2.977321 -2.020225 0.1418960E+00 0.5575360E+00 0.1062294E+01 0.4771161E+01 0.3657046E-01 0.2037599E+00 -0.2681358E+00 -0.6437591E-01
152 1.742753 0.542010 -1.718396 0.4805699E-01 0.1972096E+00 0.9389451E-01 0.2219624E+01 0.1327400E-01 0.5110707E-01 -0.5291173E-01 -0.1804664E-02
154 0.860474 -1.956993 3.001034 0.1459431E+00 0.5751931E+00 0.1130884E+01 0.4846618E+01 0.4039181E-01 0.2120214E+00 -0.2802446E+00 -0.6822314E-01
157 1.710203 -1.738898 0.526398 0.4667617E-01 0.1903058E+00 0.8687523E-01 0.2191054E+01 0.1198744E-01 0.4909141E-01 -0.5060636E-01 -0.1514947E-02
159 1.836159 0.563382 2.753373 0.1344546E+00 0.5641791E+00 0.1005403E+01 0.4310114E+01 0.1152298E-01 0.1953497E+00 -0.2496546E+00 -0.5430492E-01
160 1.710997 1.757697 -0.527662 0.4129901E-01 0.1737554E+00 0.6937074E-01 0.1956926E+01 0.8984619E-02 0.4312699E-01 -0.4281514E-01 0.3118494E-03
161 1.963147 -3.001440 0.859349 0.1435726E+00 0.5658965E+00 0.1091316E+01 0.4793601E+01 0.3795296E-01 0.2073445E+00 -0.2732149E+00 -0.6587038E-01
162 1.779414 -2.798334 -0.569587 0.1490176E+00 0.6248745E+00 0.1252405E+01 0.4619019E+01 0.1324994E-01 0.2244086E+00 -0.2925985E+00 -0.6818992E-01
164 2.009998 -0.839774 2.971298 0.1362234E+00 0.5366285E+00 0.9718004E+00 0.4631185E+01 0.2941149E-01 0.1929892E+00 -0.2518212E+00 -0.5883205E-01
165 1.830070 -0.548985 -2.760974 0.1258483E+00 0.5272080E+00 0.8687263E+00 0.4130888E+01 0.1468881E-01 0.1786112E+00 -0.2254204E+00 -0.4680921E-01
166 1.745096 -0.529806 1.706495 0.4679318E-01 0.1911101E+00 0.8754713E-01 0.2190957E+01 0.1231156E-01 0.4929810E-01 -0.5081868E-01 -0.1520574E-02
168 2.786198 -0.563016 -1.787771 0.1424597E+00 0.6015768E+00 0.1145796E+01 0.4451184E+01 0.1089928E-01 0.2118348E+00 -0.2732755E+00 -0.6144065E-01
169 3.008007 -0.864919 1.962420 0.1474817E+00 0.5816518E+00 0.1157828E+01 0.4877308E+01 0.4137644E-01 0.2151460E+00 -0.2848789E+00 -0.6973299E-01
170 2.764044 1.837614 0.561305 0.1243864E+00 0.5196677E+00 0.8325322E+00 0.4110005E+01 0.2631353E-02 0.1756045E+00 -0.2212921E+00 -0.4568757E-01
171 2.968282 2.020160 -0.831760 0.1131918E+00 0.4410828E+00 0.6324341E+00 0.4137945E+01 0.2660089E-01 0.1495628E+00 -0.1888549E+00 -0.3929212E-01
172 3.164870 -3.235257 -0.069656 0.2530874E+00 0.9184589E+00 0.3450281E+01 0.7597505E+01 0.1437941E-02 0.4438263E+00 -0.6580380E+00 -0.2142116E+00
173 2.973354 -2.011080 0.841663 0.1351688E+00 0.5330846E+00 0.9565581E+00 0.4601977E+01 0.2826452E-01 0.1910659E+00 -0.2488606E+00 -0.5779473E-01
174 3.157973 3.244735 0.081322 0.2419970E+00 0.8598845E+00 0.3090404E+01 0.7531065E+01 0.2656537E-02 0.4131410E+00 -0.6113109E+00 -0.1981699E+00
175 -3.157938 3.226982 -0.056828 0.2523123E+00 0.9225810E+00 0.3447906E+01 0.7524991E+01 0.1266477E-02 0.4430307E+00 -0.6554162E+00 -0.2123855E+00
176 -2.010913 -0.856031 -2.973756 0.1377335E+00 0.5400635E+00 0.9935814E+00 0.4687064E+01 0.3200561E-01 0.1954819E+00 -0.2559480E+00 -0.6046605E-01
177 2.896159 -0.048576 0.037122 0.5399752E-02 0.2170417E-01 0.6365858E-03 0.5276667E+00 0.4312942E+01 0.4094552E-02 -0.2763061E-02 0.1331491E-02
178 1.792321 2.803356 0.576879 0.1521878E+00 0.6366031E+00 0.1284917E+01 0.4695811E+01 0.2890225E-01 0.2306575E+00 -0.3021643E+00 -0.7150674E-01
179 2.008453 0.850185 -2.983661 0.1391244E+00 0.5464600E+00 0.1016607E+01 0.4710429E+01 0.3149137E-01 0.1983292E+00 -0.2600434E+00 -0.6171420E-01
180 1.977317 3.008839 -0.858212 0.1315142E+00 0.5134258E+00 0.8816690E+00 0.4564815E+01 0.4863683E-01 0.1832249E+00 -0.2380933E+00 -0.5486843E-01
181 2.753080 -1.828121 -0.564229 0.1388760E+00 0.5858588E+00 0.1084352E+01 0.4380586E+01 0.7891524E-02 0.2045767E+00 -0.2626886E+00 -0.5811198E-01
182 2.800589 0.566746 1.778617 0.1489282E+00 0.6247555E+00 0.1251454E+01 0.4615277E+01 0.1410159E-01 0.2242684E+00 -0.2923479E+00 -0.6807953E-01
183 3.014103 0.870623 -1.971212 0.1593612E+00 0.6258396E+00 0.1365338E+01 0.5157682E+01 0.5393458E-01 0.2388016E+00 -0.3211434E+00 -0.8234176E-01
184 3.240912 -0.047719 -3.167639 0.2524601E+00 0.9197498E+00 0.3442609E+01 0.7555525E+01 0.1636207E-02 0.4428413E+00 -0.6557452E+00 -0.2129039E+00
185 3.242583 0.061632 3.161776 0.2528761E+00 0.9181757E+00 0.3445767E+01 0.7589276E+01 0.1569134E-02 0.4433747E+00 -0.6572054E+00 -0.2138307E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
75 -1.130925 -1.088616 1.111084 0.5241151E-02 0.2037129E-01 0.1504713E-03 0.5349408E+00 -0.4504030E-01 0.3849275E-02 -0.2605727E-02 0.1243548E-02
79 -2.331588 -0.007254 0.022580 0.4789047E-02 0.1956655E-01 0.1854650E-03 0.4791970E+00 -0.3143324E+00 0.3651767E-02 -0.2411898E-02 0.1239869E-02
83 -1.107304 1.111811 -1.116492 0.5479594E-02 0.2128366E-01 0.1629109E-03 0.5514177E+00 -0.1133939E-01 0.4036285E-02 -0.2751654E-02 0.1284631E-02
92 -0.008712 -0.027746 -2.324233 0.4752219E-02 0.1943511E-01 0.1820804E-03 0.4762704E+00 -0.3051436E+00 0.3624867E-02 -0.2390956E-02 0.1233910E-02
94 -0.008751 -2.316113 -0.009766 0.4717253E-02 0.1926803E-01 0.1772917E-03 0.4745235E+00 -0.3004956E+00 0.3592303E-02 -0.2367597E-02 0.1224705E-02
121 0.009630 2.325351 0.009194 0.4703830E-02 0.1915662E-01 0.1782140E-03 0.4750218E+00 -0.3326420E+00 0.3571930E-02 -0.2354703E-02 0.1217226E-02
131 -0.005427 0.027601 2.321344 0.4651096E-02 0.1897103E-01 0.1737168E-03 0.4707401E+00 -0.3333213E+00 0.3533939E-02 -0.2325121E-02 0.1208818E-02
133 1.106644 1.124655 1.100774 0.5111704E-02 0.1978253E-01 0.1427596E-03 0.5283733E+00 -0.8774715E-01 0.3732611E-02 -0.2519591E-02 0.1213021E-02
156 1.087873 -1.118320 -1.115185 0.5176731E-02 0.2015872E-01 0.1476002E-03 0.5295531E+00 -0.4944723E-01 0.3804583E-02 -0.2569486E-02 0.1235097E-02
167 2.318181 0.016283 -0.017479 0.4682314E-02 0.1913368E-01 0.1745238E-03 0.4719714E+00 -0.3086921E+00 0.3565219E-02 -0.2347019E-02 0.1218200E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 113 1 13 2.391422 2.393139 30
2 126 1 24 1.927425 1.927896 28
3 116 1 26 1.947764 1.948137 27
4 154 1 33 1.934353 1.935042 28
5 147 1 39 1.953304 1.953976 26
6 134 1 41 1.723800 1.723804 21
7 100 2 14 2.422642 2.424183 30
8 138 2 21 1.902931 1.903468 29
9 137 2 28 1.962325 1.962837 27
10 104 2 36 1.942663 1.943507 27
11 114 2 37 2.000587 2.001531 27
12 135 2 42 1.713097 1.713109 23
13 117 3 15 2.377755 2.379487 30
14 120 3 23 1.936536 1.936950 27
15 123 3 25 1.941736 1.942131 27
16 122 3 34 1.940044 1.940740 27
17 151 3 40 1.946377 1.947038 28
18 141 3 43 1.724145 1.724150 22
19 118 4 16 2.409267 2.411170 31
20 140 4 22 1.925005 1.925566 28
21 129 4 27 2.016083 2.016715 27
22 119 4 35 1.894968 1.895680 26
23 108 4 38 1.975294 1.976149 28
24 143 4 44 1.713866 1.713880 22
25 157 5 13 2.396521 2.398255 30
26 181 5 18 1.941909 1.942280 27
27 162 5 28 1.914824 1.915297 27
28 173 5 29 1.964901 1.965583 29
29 161 5 39 1.940828 1.941520 26
30 172 5 45 1.723796 1.723802 26
31 160 6 15 2.427562 2.429100 29
32 170 6 20 1.962800 1.963284 29
33 178 6 27 1.882454 1.883020 28
34 171 6 31 2.014238 2.015169 28
35 180 6 40 1.952521 1.953365 27
36 174 6 46 1.713806 1.713819 24
37 68 7 16 2.366462 2.368226 30
38 85 7 19 1.951411 1.951806 27
39 98 7 25 1.930700 1.931115 29
40 67 7 32 1.957204 1.957860 28
41 99 7 38 1.928773 1.929460 28
42 175 7 47 1.724819 1.724824 22
43 77 8 14 2.379384 2.381170 30
44 87 8 17 1.983700 1.984097 26
45 96 8 26 1.928648 1.929072 27
46 86 8 30 1.949464 1.950136 27
47 95 8 37 1.905471 1.906083 26
48 62 8 48 1.724389 1.724393 23
49 58 9 14 2.377649 2.379362 30
50 81 9 19 1.925773 1.926187 27
51 57 9 23 1.937127 1.937527 27
52 69 9 30 1.946087 1.946785 28
53 176 9 36 1.958541 1.959205 27
54 76 9 49 1.724282 1.724287 23
55 89 10 16 2.415353 2.416955 31
56 71 10 17 1.897925 1.898449 26
57 60 10 24 1.949189 1.949686 25
58 64 10 32 1.945426 1.946288 26
59 91 10 35 2.019125 2.019918 28
60 59 10 50 1.713350 1.713365 23
61 166 11 13 2.395157 2.396895 31
62 182 11 20 1.914854 1.915335 28
63 159 11 22 1.955291 1.955693 28
64 169 11 29 1.930056 1.930728 27
65 164 11 33 1.961932 1.962613 27
66 185 11 51 1.724092 1.724098 24
67 152 12 15 2.382523 2.384325 30
68 168 12 18 1.931270 1.931697 27
69 165 12 21 1.981650 1.982047 25
70 183 12 31 1.900316 1.900925 29
71 179 12 34 1.953667 1.954339 28
72 184 12 52 1.724631 1.724636 23
73 144 13 53 1.697863 1.697865 24
74 128 14 53 1.695611 1.695615 24
75 112 15 53 1.694694 1.694698 25
76 130 16 53 1.691308 1.691312 24
77 70 17 19 3.253799 3.262944 35
78 177 18 20 3.264540 3.275811 35
79 93 21 23 3.257816 3.266888 35
80 110 22 24 3.266912 3.280493 35
81 142 25 27 3.260209 3.269636 35
82 136 26 28 3.262137 3.272446 35

Timing

Factor
Cpu 217776.12
System 388.55
Elapsed 219284.40


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