GENERAL INFO

Title: /SiMo Si01Mo09O31-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114626
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo9O31Si
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -3
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.34
System 0.04
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.03
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.02
Elapsed 0.80

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -258.9472 eV
Kinetic Energy 324.0766 eV
Coulomb (Steric+OrbInt) Energy -138.2223 eV
XC Energy -264.0102 eV
Solvation -11.7013 eV
Total Bonding Energy -348.8044 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000079415
Orthogonalized Fragments: 0.00034291232437
SCF: 0.00015211033051

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
-16.27193090 -12.68351777 -4.85702668 21.19523688

Quadrupole moment

XX YY ZZ XY XZ YZ
4.00304696 18.81182921 -10.45631328 -2.60211350 6.54335478 -1.40093345

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.149629 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.597 39.610 191.594 278.802
Internal Energy (kcal.mol-1): 0.889 0.889 102.735 104.512
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 171.930 177.892
G (kJ.mol-1 // kcal.mol-1) -33562.5 // -8021.6

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.385985 -2.408092 2.959649
Mo -0.624259 1.318705 -2.625508
Mo 0.091021 2.407794 2.627627
Mo 2.061785 -2.528652 -0.057054
Mo 2.514829 3.000394 -0.140595
Mo -2.499040 2.747517 0.364818
Mo -2.443603 0.054118 2.405892
Mo 2.870255 -0.085291 2.360724
Mo 2.740351 0.416832 -2.316304
O 3.302016 -3.732592 -0.231937
O 3.956497 3.741975 0.495919
O -3.675284 3.951499 -0.034142
O 0.981421 -0.861178 0.911027
O -0.636318 -0.230401 -1.316868
O 1.202813 1.362255 -0.731364
O -0.811801 1.074543 1.046064
O -2.731624 -0.961023 0.763876
O 2.828071 -1.048098 -1.193313
O 4.037478 0.190548 3.618140
O 3.189346 1.199942 1.171695
O 0.121117 3.514446 3.955437
O 1.247955 1.084683 3.099918
O -1.677550 0.781605 -3.888163
O -1.146472 -1.327121 2.924362
O -1.887055 2.197940 -1.309735
O 0.002771 2.864935 -3.135867
O 1.289209 3.176105 1.404539
O 0.847652 -2.996520 -1.198239
O 3.421627 -1.591729 1.519200
O 3.889028 0.027846 -3.548344
O 3.475622 1.991109 -1.639936
O -3.452880 1.538798 1.380616
O 1.719344 -1.467341 3.677561
O 1.171997 0.453344 -3.269265
O -1.578254 1.407382 3.375415
O -3.777334 -0.398082 3.386721
O -1.381326 3.580601 1.531514
O 1.109995 -3.372467 1.544330
O 1.815830 4.249627 -1.111512
O -0.004065 -3.614731 4.128941
Si 0.190139 0.270094 0.011064
H -3.478689 -1.582011 0.909737

Total CPs

Type CP Number
3,-3 42
3,+1 22
3,-1 60
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.385985 -2.408092 2.959649 0.1240652E+06
2 -0.624259 1.318705 -2.625508 0.1240643E+06
3 0.091021 2.407794 2.627627 0.1240647E+06
4 2.061785 -2.528652 -0.057054 0.1240644E+06
5 2.514829 3.000394 -0.140595 0.1240646E+06
6 -2.499040 2.747517 0.364818 0.1240652E+06
7 -2.443603 0.054118 2.405892 0.1240648E+06
8 2.870255 -0.085291 2.360724 0.1240647E+06
9 2.740351 0.416832 -2.316304 0.1240651E+06
10 3.302016 -3.732592 -0.231937 0.3194745E+03
11 3.956497 3.741975 0.495919 0.3194533E+03
12 -3.675284 3.951499 -0.034142 0.3194718E+03
13 0.981421 -0.861178 0.911027 0.3187250E+03
14 -0.636318 -0.230401 -1.316868 0.3189075E+03
15 1.202813 1.362255 -0.731364 0.3187330E+03
16 -0.811801 1.074543 1.046064 0.3186972E+03
17 -2.731624 -0.961023 0.763876 0.3189108E+03
18 2.828071 -1.048098 -1.193313 0.3189604E+03
19 4.037478 0.190548 3.618140 0.3194335E+03
20 3.189346 1.199942 1.171695 0.3192276E+03
21 0.121117 3.514446 3.955437 0.3195071E+03
22 1.247955 1.084683 3.099918 0.3191247E+03
23 -1.677550 0.781605 -3.888163 0.3194720E+03
24 -1.146472 -1.327121 2.924362 0.3189409E+03
25 -1.887055 2.197940 -1.309735 0.3189578E+03
26 0.002771 2.864935 -3.135867 0.3194684E+03
27 1.289209 3.176105 1.404539 0.3190074E+03
28 0.847652 -2.996520 -1.198239 0.3195131E+03
29 3.421627 -1.591729 1.519200 0.3192171E+03
30 3.889028 0.027846 -3.548344 0.3194918E+03
31 3.475622 1.991109 -1.639936 0.3191041E+03
32 -3.452880 1.538798 1.380616 0.3191322E+03
33 1.719344 -1.467341 3.677561 0.3192610E+03
34 1.171997 0.453344 -3.269265 0.3191191E+03
35 -1.578254 1.407382 3.375415 0.3191775E+03
36 -3.777334 -0.398082 3.386721 0.3195508E+03
37 -1.381326 3.580601 1.531514 0.3191937E+03
38 1.109995 -3.372467 1.544330 0.3190892E+03
39 1.815830 4.249627 -1.111512 0.3194996E+03
40 -0.004065 -3.614731 4.128941 0.3194939E+03
41 0.190139 0.270094 0.011064 0.1943361E+04
42 -3.478689 -1.582011 0.909737 0.4612282E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -1.016450 1.262064 -0.525404 0.1238018E-01 0.5001239E-01 0.2062742E-02 0.9128803E+00 -0.1480886E+01 0.1023770E-01 -0.7972309E-02 0.2265394E-02
44 -1.053572 2.310439 1.343471 0.2675536E-01 0.1045289E+00 0.1577530E-01 0.1577835E+01 -0.6737497E+01 0.2429353E-01 -0.2245485E-01 0.1838685E-02
46 -1.504559 -0.360639 0.100506 0.6986839E-02 0.2996190E-01 0.9393635E-03 0.5872799E+00 -0.2019862E+01 0.5726817E-02 -0.3963160E-02 0.1763657E-02
48 -0.056668 0.008657 2.888512 0.4397284E-02 0.1781251E-01 0.3395393E-03 0.4565928E+00 -0.2398723E+01 0.3307629E-02 -0.2162131E-02 0.1145498E-02
51 -2.106864 1.294775 1.236210 0.2415889E-01 0.8960722E-01 0.1098794E-01 0.1552620E+01 -0.3980011E+01 0.2073145E-01 -0.1906110E-01 0.1670353E-02
52 0.164921 1.080362 -1.502595 0.2866160E-01 0.1028283E+00 0.1279857E-01 0.1798877E+01 -0.2459049E+01 0.2484535E-01 -0.2398363E-01 0.8617145E-03
55 0.643187 1.882159 0.730975 0.9683856E-02 0.3841155E-01 0.1110903E-02 0.7892814E+00 -0.1385909E+01 0.7665156E-02 -0.5727423E-02 0.1937733E-02
61 1.910763 1.791344 1.813416 0.9963247E-02 0.4619603E-01 0.1507465E-02 0.6881397E+00 -0.1322361E+01 0.9023894E-02 -0.6498780E-02 0.2525114E-02
62 0.976374 2.849065 -1.729747 0.4948413E-02 0.1966223E-01 0.2950070E-03 0.5036053E+00 -0.1399138E+01 0.3689621E-02 -0.2463686E-02 0.1225936E-02
69 1.435002 -1.106246 2.249252 0.1671398E-01 0.5634071E-01 0.3781239E-02 0.1336361E+01 -0.2449804E+01 0.1252727E-01 -0.1096935E-01 0.1557912E-02
70 1.655351 -0.278910 -0.557110 0.1078004E-01 0.4064501E-01 0.1422997E-02 0.8918802E+00 -0.1542754E+01 0.8284604E-02 -0.6407957E-02 0.1876647E-02
72 2.327388 1.539096 -1.248745 0.3100195E-01 0.1265570E+00 0.2238872E-01 0.1665874E+01 -0.5035030E+01 0.2987733E-01 -0.2811541E-01 0.1761916E-02
77 2.836198 0.310391 -0.170565 0.5517128E-02 0.2131563E-01 0.4793435E-03 0.5568910E+00 -0.2374100E+01 0.4047208E-02 -0.2765509E-02 0.1281699E-02
81 -0.455824 -0.489556 1.705173 0.7513572E-02 0.3040305E-01 0.7022459E-03 0.6532911E+00 -0.1394473E+01 0.5894761E-02 -0.4188758E-02 0.1706003E-02
84 -1.031886 1.349837 2.234458 0.3271396E-01 0.1344016E+00 0.2536670E-01 0.1715657E+01 -0.4796452E+01 0.3200806E-01 -0.3041572E-01 0.1592338E-02
86 0.683718 0.533523 1.726613 0.9436289E-02 0.3672277E-01 0.1082935E-02 0.7907024E+00 -0.1452967E+01 0.7330329E-02 -0.5479963E-02 0.1850365E-02
89 0.359528 -1.469656 -0.932585 0.6495728E-02 0.2494772E-01 0.7630935E-03 0.6246386E+00 -0.3327232E+01 0.4807257E-02 -0.3377585E-02 0.1429672E-02
91 0.856517 -1.965717 1.614523 0.2412350E-01 0.9316793E-01 0.1015280E-01 0.1489637E+01 -0.2339116E+01 0.2131076E-01 -0.1932953E-01 0.1981226E-02
94 2.883865 -0.131506 0.174125 0.5478975E-02 0.2224027E-01 0.5231976E-03 0.5276006E+00 -0.2313550E+01 0.4195628E-02 -0.2831188E-02 0.1364440E-02
102 1.838150 0.589646 0.627443 0.9409949E-02 0.3654301E-01 0.1080753E-02 0.7908988E+00 -0.1464321E+01 0.7294744E-02 -0.5453736E-02 0.1841008E-02
109 2.192012 -1.319950 1.086516 0.2588066E-01 0.9950319E-01 0.1369494E-01 0.1568201E+01 -0.4356824E+01 0.2308557E-01 -0.2129535E-01 0.1790225E-02
115 0.786622 1.030325 -2.007945 0.2115988E-01 0.7695759E-01 0.6077222E-02 0.1449496E+01 -0.1868879E+01 0.1747417E-01 -0.1570894E-01 0.1765226E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.653613 -0.566937 -0.192439 0.7329074E-02 0.3055415E-01 0.1571311E-02 0.6236748E+00 0.6569912E+00 0.5886352E-02 -0.4134167E-02 0.1752185E-02
47 -1.752605 -0.669772 2.668451 0.1221678E+00 0.5195986E+00 0.8271074E+00 0.3989081E+01 0.2503802E-01 0.1729631E+00 -0.2160266E+00 -0.4306349E-01
49 -1.594861 0.562368 1.695803 0.5062371E-01 0.2020883E+00 0.1041849E+00 0.2362264E+01 0.2134543E-01 0.5357248E-01 -0.5662287E-01 -0.3050392E-02
50 -1.970102 0.775906 2.900214 0.1614327E+00 0.6138167E+00 0.1359078E+01 0.5373123E+01 0.7779754E-01 0.2397242E+00 -0.3259941E+00 -0.8626997E-01
53 0.263057 1.275754 -1.612204 0.2916233E-01 0.1066460E+00 0.2133865E-01 0.1785276E+01 0.9554331E+00 0.2570736E-01 -0.2475322E-01 0.9541421E-03
56 -0.360579 1.713247 1.802039 0.6490686E-01 0.2503807E+00 0.1785881E+00 0.2885116E+01 0.1824845E-01 0.7182918E-01 -0.8106317E-01 -0.9233995E-02
57 -0.283428 2.145256 -2.893011 0.2236138E+00 0.8388249E+00 0.2704729E+01 0.6767677E+01 0.3756477E-01 0.3763415E+00 -0.5429767E+00 -0.1666353E+00
58 -0.785108 1.880248 2.998243 0.9643134E-01 0.3662651E+00 0.4377955E+00 0.3815177E+01 0.3081084E-01 0.1192678E+00 -0.1469693E+00 -0.2770149E-01
59 0.685052 -1.627866 1.894343 0.2666778E-01 0.1034602E+00 0.2132185E-01 0.1585445E+01 0.2434580E+00 0.2407797E-01 -0.2229089E-01 0.1787080E-02
63 0.722401 2.801251 1.968959 0.1540560E+00 0.6478739E+00 0.1339169E+01 0.4708910E+01 0.1773698E-01 0.2350948E+00 -0.3082211E+00 -0.7312634E-01
64 0.915084 3.499477 -2.082879 0.6966446E-02 0.2735946E-01 0.1455494E-02 0.6400163E+00 0.1452514E+00 0.5289515E-02 -0.3739164E-02 0.1550351E-02
65 0.101624 2.999556 3.338008 0.2326490E+00 0.8613632E+00 0.2925947E+01 0.7040372E+01 0.8550953E-02 0.3962404E+00 -0.5771400E+00 -0.1808996E+00
66 2.755622 -2.022728 0.764089 0.5939433E-01 0.2359463E+00 0.1527810E+00 0.2640634E+01 0.9998639E-02 0.6528471E-01 -0.7158285E-01 -0.6298138E-02
67 1.561585 -2.946316 0.791938 0.1040465E+00 0.3988422E+00 0.5281111E+00 0.3976713E+01 0.2554596E-01 0.1325604E+00 -0.1654103E+00 -0.3284985E-01
68 1.411735 -2.777496 -0.666521 0.2310404E+00 0.8737346E+00 0.2931843E+01 0.6860886E+01 0.1984576E-01 0.3953972E+00 -0.5723607E+00 -0.1769635E+00
71 1.894723 -0.471701 1.615761 0.3634973E-01 0.1397156E+00 0.4544901E-01 0.1967298E+01 0.8558126E-01 0.3473853E-01 -0.3454815E-01 0.1903746E-03
73 1.900326 0.446246 -2.809699 0.1758269E+00 0.6605607E+00 0.1616518E+01 0.5756730E+01 0.6953462E-01 0.2685380E+00 -0.3719359E+00 -0.1033979E+00
74 2.726615 -3.171186 -0.146179 0.2274577E+00 0.8563811E+00 0.2825951E+01 0.6819940E+01 0.3201795E-01 0.3860830E+00 -0.5580707E+00 -0.1719877E+00
75 3.027210 0.601984 1.725817 0.2004706E+00 0.7857360E+00 0.2212548E+01 0.6022187E+01 0.1244533E-01 0.3281164E+00 -0.4597988E+00 -0.1316824E+00
76 3.115036 1.253761 -1.948863 0.1655843E+00 0.6017851E+00 0.1385368E+01 0.5717469E+01 0.6189645E-01 0.2436595E+00 -0.3368727E+00 -0.9321322E-01
78 2.856030 2.057983 0.544517 0.5067612E-01 0.2137408E+00 0.1159419E+00 0.2237336E+01 0.2003853E-01 0.5554888E-01 -0.5766257E-01 -0.2113685E-02
79 -3.309054 -1.439085 0.881269 0.3331870E+00 -0.1701849E+01 0.6109594E+01 -0.6483936E+01 0.1230950E-02 0.1761369E+00 -0.7777361E+00 -0.6015992E+00
80 -1.186990 1.031703 -3.302093 0.2320941E+00 0.8280690E+00 0.2832753E+01 0.7294353E+01 0.1962806E-01 0.3896877E+00 -0.5723581E+00 -0.1826704E+00
82 -1.275877 1.773225 -1.922111 0.1056123E+00 0.4361659E+00 0.5809126E+00 0.3728081E+01 0.1760892E-01 0.1404469E+00 -0.1718523E+00 -0.3140542E-01
83 -0.683466 2.995852 2.044309 0.7557763E-01 0.2940137E+00 0.2586824E+00 0.3166414E+01 0.9386874E-02 0.8779265E-01 -0.1020819E+00 -0.1428924E-01
85 -0.223219 0.603087 0.439285 0.1392124E+00 0.7487373E+00 0.1689960E+01 0.3441495E+01 0.1769124E-02 0.2321552E+00 -0.2771261E+00 -0.4497088E-01
88 0.320906 0.868422 -2.937542 0.9151424E-01 0.3530441E+00 0.3975498E+00 0.3627427E+01 0.9580058E-02 0.1122008E+00 -0.1361405E+00 -0.2393973E-01
90 1.098716 -1.903435 3.333971 0.2023471E+00 0.7356892E+00 0.2148729E+01 0.6532517E+01 0.4742656E-01 0.3228608E+00 -0.4617993E+00 -0.1389385E+00
92 0.251396 -1.532921 -1.092922 0.6535416E-02 0.2527140E-01 0.9973626E-03 0.6229300E+00 0.2045829E+01 0.4867830E-02 -0.3417810E-02 0.1450020E-02
93 3.149454 -0.889749 1.908375 0.1900505E+00 0.6840094E+00 0.1853681E+01 0.6328964E+01 0.4546304E-01 0.2943795E+00 -0.4177567E+00 -0.1233772E+00
95 -0.421810 -1.831649 2.930926 0.1528383E+00 0.6436627E+00 0.1314988E+01 0.4677444E+01 0.2106141E-01 0.2327228E+00 -0.3045299E+00 -0.7180713E-01
96 0.771972 -2.903851 2.200502 0.1658258E+00 0.6294584E+00 0.1438127E+01 0.5479397E+01 0.5092423E-01 0.2486203E+00 -0.3398759E+00 -0.9125566E-01
97 1.829050 2.140219 -0.425075 0.7564284E-01 0.3030405E+00 0.2675865E+00 0.3076514E+01 0.3002888E-01 0.8935293E-01 -0.1029457E+00 -0.1359280E-01
98 1.865385 3.075135 0.669317 0.1185416E+00 0.4886425E+00 0.7544237E+00 0.4034035E+01 0.1008899E-01 0.1635738E+00 -0.2049869E+00 -0.4141316E-01
99 2.773359 -0.360066 -1.719861 0.1649899E+00 0.6750605E+00 0.1507332E+01 0.5066398E+01 0.1485727E-01 0.2550153E+00 -0.3412654E+00 -0.8625017E-01
100 2.910240 0.121660 -0.031349 0.5553889E-02 0.2173455E-01 0.6340347E-03 0.5522357E+00 0.2495414E+01 0.4122533E-02 -0.2811429E-02 0.1311104E-02
101 0.711145 1.703517 2.861162 0.1798058E+00 0.7300298E+00 0.1805430E+01 0.5406864E+01 0.3521108E-01 0.2861372E+00 -0.3897668E+00 -0.1036297E+00
103 -2.992668 2.099601 0.906897 0.1725878E+00 0.6446504E+00 0.1550979E+01 0.5718812E+01 0.5660317E-01 0.2610515E+00 -0.3609404E+00 -0.9988889E-01
104 -1.625806 1.885661 0.700406 0.3880077E-01 0.1548436E+00 0.5494164E-01 0.1979036E+01 0.3143668E-01 0.3857564E-01 -0.3844039E-01 0.1352545E-03
105 -2.164271 2.449489 -0.516200 0.1577452E+00 0.6525313E+00 0.1370111E+01 0.4863384E+01 0.4079363E-01 0.2409848E+00 -0.3188368E+00 -0.7785200E-01
106 -1.898130 3.180040 0.985889 0.1857004E+00 0.6795974E+00 0.1789873E+01 0.6128906E+01 0.5022693E-01 0.2868158E+00 -0.4037322E+00 -0.1169164E+00
107 -0.612832 0.519888 -1.920490 0.1118569E+00 0.4361349E+00 0.6010352E+00 0.4102957E+01 0.2966151E-01 0.1472493E+00 -0.1854648E+00 -0.3821554E-01
108 0.177282 -3.053783 3.585221 0.2348117E+00 0.8365359E+00 0.2892089E+01 0.7361985E+01 0.1199247E-02 0.3960295E+00 -0.5829250E+00 -0.1868955E+00
110 1.501907 -1.651873 0.429466 0.7210803E-01 0.2799591E+00 0.2303442E+00 0.3074855E+01 0.2171282E-01 0.8252791E-01 -0.9506605E-01 -0.1253814E-01
111 3.287523 3.391743 0.200254 0.2248823E+00 0.8466083E+00 0.2754473E+01 0.6768972E+01 0.3282573E-01 0.3798792E+00 -0.5481063E+00 -0.1682271E+00
112 -2.949104 0.837099 1.858569 0.9923903E-01 0.3792273E+00 0.4684576E+00 0.3865311E+01 0.6106458E-02 0.1242809E+00 -0.1537549E+00 -0.2947404E-01
113 0.615057 0.722004 -0.283970 0.1346799E+00 0.7037428E+00 0.1493868E+01 0.3465004E+01 0.1778810E-01 0.2188935E+00 -0.2618512E+00 -0.4295776E-01
114 0.519207 -0.200109 0.379386 0.1400835E+00 0.7485694E+00 0.1678510E+01 0.3478241E+01 0.2731634E-01 0.2332493E+00 -0.2793562E+00 -0.4610691E-01
116 1.941680 0.883905 -1.495012 0.4645837E-01 0.1808301E+00 0.8142224E-01 0.2287963E+01 0.3943137E-01 0.4737721E-01 -0.4954689E-01 -0.2169683E-02
117 2.017151 0.524374 2.734398 0.8180525E-01 0.3356263E+00 0.3284456E+00 0.3165137E+01 0.2336746E-01 0.1002003E+00 -0.1164941E+00 -0.1629377E-01
118 3.493652 0.061380 3.033856 0.2276166E+00 0.8184908E+00 0.2717466E+01 0.7143964E+01 0.6383152E-02 0.3800513E+00 -0.5554799E+00 -0.1754286E+00
119 3.354256 0.210371 -2.975113 0.2320168E+00 0.8623274E+00 0.2908124E+01 0.7000678E+01 0.4266705E-02 0.3952578E+00 -0.5749337E+00 -0.1796759E+00
120 -3.127462 3.391038 0.151404 0.2315973E+00 0.8440767E+00 0.2851303E+01 0.7130508E+01 0.4896936E-02 0.3914584E+00 -0.5718976E+00 -0.1804392E+00
121 -2.607543 -0.485924 1.548937 0.1359531E+00 0.5007424E+00 0.9157321E+00 0.4946679E+01 0.1357568E+00 0.1866659E+00 -0.2481462E+00 -0.6148030E-01
122 2.140624 3.668068 -0.659459 0.2316408E+00 0.8609200E+00 0.2904830E+01 0.6993192E+01 0.1651061E-01 0.3943442E+00 -0.5734583E+00 -0.1791141E+00
123 2.452852 -1.744808 -0.651110 0.1067116E+00 0.4483335E+00 0.6114230E+00 0.3690040E+01 0.2105349E-01 0.1436543E+00 -0.1752252E+00 -0.3157090E-01
124 -3.157915 -0.186257 2.929581 0.2396260E+00 0.8910356E+00 0.3142977E+01 0.7149481E+01 0.5999773E-02 0.4139411E+00 -0.6051232E+00 -0.1911821E+00
125 3.000779 2.453991 -0.922126 0.1043864E+00 0.3952280E+00 0.5261605E+00 0.4034952E+01 0.3163339E-01 0.1323183E+00 -0.1658295E+00 -0.3351125E-01
126 -0.151247 0.061729 -0.537748 0.1443494E+00 0.7673265E+00 0.1769735E+01 0.3567178E+01 0.2466437E-01 0.2419374E+00 -0.2920431E+00 -0.5010573E-01
127 2.251480 -0.806339 3.026142 0.6538034E-01 0.2658211E+00 0.1962110E+00 0.2750652E+01 0.2687155E-01 0.7476940E-01 -0.8308353E-01 -0.8314133E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 1.326615 1.239152 1.205297 0.5214289E-02 0.1989143E-01 0.1434014E-03 0.5431739E+00 -0.3256020E+00 0.3765426E-02 -0.2557995E-02 0.1207432E-02
60 2.453427 0.078423 0.064913 0.5143636E-02 0.2110201E-01 0.2424916E-03 0.5005027E+00 -0.3162181E+00 0.3957068E-02 -0.2638635E-02 0.1318433E-02
87 0.048807 -0.065672 2.458336 0.4144436E-02 0.1688959E-01 0.1543690E-03 0.4362845E+00 -0.9630734E-01 0.3121959E-02 -0.2021521E-02 0.1100438E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 59 1 13 2.635212 2.635958 29
2 95 1 24 1.875678 1.875920 23
3 90 1 33 1.782767 1.783018 28
4 96 1 39 1.859392 1.859916 23
5 108 1 41 1.724923 1.724943 23
6 74 2 5 1.737306 1.737379 22
7 107 3 14 2.027908 2.029236 24
8 53 3 15 2.632085 2.639823 29
9 80 3 23 1.729796 1.729854 22
10 82 3 25 2.024590 2.025027 24
11 57 3 26 1.744839 1.745070 25
12 88 3 34 2.095187 2.095986 25
13 56 4 16 2.256987 2.257691 27
14 65 4 21 1.728775 1.728888 27
15 101 4 22 1.819939 1.820443 27
16 63 4 27 1.876672 1.877174 27
17 58 4 35 2.084824 2.085411 27
18 83 4 38 2.178244 2.179318 25
19 110 5 13 2.210167 2.210940 25
20 123 5 18 2.017502 2.017638 23
21 68 5 28 1.730700 1.730725 23
22 66 5 29 2.282886 2.283575 27
23 67 5 39 2.045082 2.045959 25
24 111 6 8 1.741694 1.741791 24
25 97 6 15 2.180342 2.181444 25
26 78 6 20 2.327811 2.328043 27
27 98 6 27 1.980015 1.980585 24
28 125 6 31 2.046900 2.047733 25
29 122 6 40 1.729701 1.729720 22
30 120 7 9 1.729824 1.729849 22
31 104 7 16 2.471783 2.472179 29
32 105 7 25 1.865660 1.865983 24
33 103 7 32 1.844630 1.845003 24
34 106 7 38 1.817826 1.818115 24
35 49 10 16 2.356517 2.357281 29
36 121 10 17 1.951841 1.952484 23
37 47 10 24 1.964479 1.964789 26
38 112 10 32 2.067391 2.068217 25
39 50 10 35 1.876200 1.877095 25
40 124 10 37 1.716202 1.716221 21
41 71 11 13 2.504259 2.504669 29
42 118 11 19 1.737697 1.737719 21
43 75 11 20 1.779729 1.780004 23
44 117 11 22 2.132393 2.132989 26
45 93 11 29 1.811499 1.811826 26
46 127 11 33 2.229061 2.230157 25
47 116 12 15 2.402059 2.402718 27
48 99 12 18 1.847925 1.848230 22
49 119 12 30 1.728783 1.728797 20
50 76 12 31 1.864523 1.864981 23
51 73 12 34 1.835539 1.836023 26
52 114 13 36 1.647980 1.648030 23
53 45 14 17 3.041976 3.051777 33
54 92 14 28 3.141283 3.185992 35
55 126 14 36 1.642234 1.642248 22
56 113 15 36 1.664189 1.664506 22
57 85 16 36 1.649923 1.649930 21
58 79 17 42 0.982348 0.982600 21
59 100 18 20 3.282906 3.295983 35
60 64 26 40 3.050011 3.054995 33

Timing

Factor
Cpu 30907.47
System 425.56
Elapsed 31973.62


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