GENERAL INFO

Title: /W W11O40-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115455
Program: ADF 2019
Author: Buils, Jordi
Formula: HO40W11
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: -13
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 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.03
Elapsed 0.50

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.21
System 0.03
Elapsed 1.28

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -353.0852 eV
Kinetic Energy 411.0743 eV
Coulomb (Steric+OrbInt) Energy 104.3498 eV
XC Energy -439.3895 eV
Solvation -198.9695 eV
Total Bonding Energy -476.0202 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000064029
Orthogonalized Fragments: 0.00045536126027
SCF: 0.00033547641228

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
-837.30822134 -951.58004038 -493.49287975 1360.19294702

Quadrupole moment

XX YY ZZ XY XZ YZ
-1543.24895993 -14354.28251146 -7383.95728793 -5352.93718395 -8350.88318017 6896.18614387

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.682456 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.503 41.917 245.583 337.003
Internal Energy (kcal.mol-1): 0.889 0.889 122.537 124.314
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 215.527 221.489
G (kJ.mol-1 // kcal.mol-1) -45826.7 // -10952.9

QTAIM

Geometry in the CP search

Atom x y z
W 10.232910 14.182176 6.070704
W 10.783373 11.405289 7.930414
W 13.508020 11.593783 9.819817
W 11.300367 14.747672 9.743418
W 10.638169 17.427642 7.926563
W 13.337339 17.274496 9.794893
W 16.386342 18.916541 8.289990
W 13.638088 18.928336 6.246833
W 15.794131 15.751981 6.169965
W 16.625509 13.075003 8.174944
W 13.781796 12.900704 6.176655
O 10.664684 13.776094 8.208497
O 9.093921 11.294176 8.516014
O 11.533933 11.309488 9.717600
O 10.116917 14.207109 10.984104
O 13.907026 9.884263 9.472596
O 12.894450 12.034853 7.762246
O 8.467043 13.963253 6.358554
O 10.497700 12.160796 6.215712
O 12.332597 14.045843 6.061253
O 11.082013 9.733487 7.380785
O 13.565594 11.567841 11.620937
O 10.339122 15.998429 6.449954
O 9.243828 18.447199 7.403335
O 11.964867 18.080603 6.574587
O 9.775301 16.247696 9.087500
O 12.263751 16.121641 8.466255
O 11.423836 18.495932 9.198989
O 11.948868 16.229185 10.890352
O 13.505203 18.437791 11.165328
O 13.436406 11.724235 4.893106
O 16.518795 16.839553 7.433572
O 18.059451 19.197715 7.664483
O 15.518498 19.170991 6.428227
O 14.361773 16.786229 5.837016
O 16.856629 16.043419 4.743707
O 13.142920 20.576471 6.734945
O 14.146378 18.265682 8.345557
O 12.727845 13.676421 10.030301
O 16.684654 18.165949 9.887441
O 14.602532 16.083439 10.064718
O 10.240182 14.220353 4.270566
O 15.936424 20.584874 8.798811
O 13.528078 19.075546 4.455620
O 17.210794 14.044915 9.570516
O 17.816378 11.720584 8.172491
O 15.175384 12.350825 9.448820
O 17.243952 14.150697 6.779683
O 14.896379 14.485007 7.705671
O 15.402974 12.074372 6.864626
O 14.901270 14.122203 5.211948
H 14.577367 14.965514 8.514798

Total CPs

Type CP Number
3,-3 52
3,-1 72
3,+1 24
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 10.232910 14.182176 6.070704 0.4361415E+07
2 10.783373 11.405289 7.930414 0.4361416E+07
3 13.508020 11.593783 9.819817 0.4361415E+07
4 11.300367 14.747672 9.743418 0.4361414E+07
5 10.638169 17.427642 7.926563 0.4361415E+07
6 13.337339 17.274496 9.794893 0.4361415E+07
7 16.386342 18.916541 8.289990 0.4361415E+07
8 13.638088 18.928336 6.246833 0.4361415E+07
9 15.794131 15.751981 6.169965 0.4361415E+07
10 16.625509 13.075003 8.174944 0.4361415E+07
11 13.781796 12.900704 6.176655 0.4361415E+07
12 10.664684 13.776094 8.208497 0.3188883E+03
13 9.093921 11.294176 8.516014 0.3191085E+03
14 11.533933 11.309488 9.717600 0.3189167E+03
15 10.116917 14.207109 10.984104 0.3190975E+03
16 13.907026 9.884263 9.472596 0.3191031E+03
17 12.894450 12.034853 7.762246 0.3188228E+03
18 8.467043 13.963253 6.358554 0.3190860E+03
19 10.497700 12.160796 6.215712 0.3189222E+03
20 12.332597 14.045843 6.061253 0.3189706E+03
21 11.082013 9.733487 7.380785 0.3191125E+03
22 13.565594 11.567841 11.620937 0.3190822E+03
23 10.339122 15.998429 6.449954 0.3188914E+03
24 9.243828 18.447199 7.403335 0.3190951E+03
25 11.964867 18.080603 6.574587 0.3188540E+03
26 9.775301 16.247696 9.087500 0.3190094E+03
27 12.263751 16.121641 8.466255 0.3189529E+03
28 11.423836 18.495932 9.198989 0.3190625E+03
29 11.948868 16.229185 10.890352 0.3189288E+03
30 13.505203 18.437791 11.165328 0.3190754E+03
31 13.436406 11.724235 4.893106 0.3191304E+03
32 16.518795 16.839553 7.433572 0.3190186E+03
33 18.059451 19.197715 7.664483 0.3190474E+03
34 15.518498 19.170991 6.428227 0.3189208E+03
35 14.361773 16.786229 5.837016 0.3190741E+03
36 16.856629 16.043419 4.743707 0.3190669E+03
37 13.142920 20.576471 6.734945 0.3190969E+03
38 14.146378 18.265682 8.345557 0.3188696E+03
39 12.727845 13.676421 10.030301 0.3190294E+03
40 16.684654 18.165949 9.887441 0.3191257E+03
41 14.602532 16.083439 10.064718 0.3192683E+03
42 10.240182 14.220353 4.270566 0.3190797E+03
43 15.936424 20.584874 8.798811 0.3190609E+03
44 13.528078 19.075546 4.455620 0.3190755E+03
45 17.210794 14.044915 9.570516 0.3191235E+03
46 17.816378 11.720584 8.172491 0.3190696E+03
47 15.175384 12.350825 9.448820 0.3188712E+03
48 17.243952 14.150697 6.779683 0.3189742E+03
49 14.896379 14.485007 7.705671 0.3186012E+03
50 15.402974 12.074372 6.864626 0.3189213E+03
51 14.901270 14.122203 5.211948 0.3189117E+03
52 14.577367 14.965514 8.514798 0.4410238E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 10.184651 16.789560 8.544737 0.1768161E+00 0.6642715E+00 0.1650218E+01 0.5778348E+01 0.6713259E-01 0.2706449E+00 -0.3752219E+00 -0.1045770E+00
56 9.889468 17.973946 7.644619 0.2034530E+00 0.8123177E+00 0.2332221E+01 0.5970274E+01 0.4630864E-02 0.3374596E+00 -0.4718397E+00 -0.1343802E+00
57 10.944654 10.505238 7.633380 0.2148821E+00 0.8060777E+00 0.2503374E+01 0.6590274E+01 0.8950417E-02 0.3556910E+00 -0.5098626E+00 -0.1541716E+00
58 11.195963 11.362842 8.873843 0.1451028E+00 0.5623337E+00 0.1108318E+01 0.4909969E+01 0.7214552E-01 0.2087657E+00 -0.2769479E+00 -0.6818224E-01
59 10.634872 11.824204 7.022753 0.1616068E+00 0.6345085E+00 0.1417853E+01 0.5207250E+01 0.7051025E-01 0.2434199E+00 -0.3282128E+00 -0.8479281E-01
60 11.878858 11.748362 7.832011 0.7615926E-01 0.2843020E+00 0.2459400E+00 0.3316687E+01 0.3411135E-01 0.8667285E-01 -0.1022702E+00 -0.1559737E-01
65 13.198304 11.831659 8.744674 0.7898968E-01 0.2988995E+00 0.2740029E+00 0.3352524E+01 0.3600961E-01 0.9156941E-01 -0.1084139E+00 -0.1684453E-01
67 13.535415 11.582557 10.788153 0.2058502E+00 0.7874497E+00 0.2308462E+01 0.6280236E+01 0.1599907E-01 0.3372987E+00 -0.4777350E+00 -0.1404363E+00
68 13.720877 10.673617 9.631933 0.2124763E+00 0.8081079E+00 0.2469968E+01 0.6451507E+01 0.5635879E-02 0.3519144E+00 -0.5018018E+00 -0.1498874E+00
69 13.596828 12.266799 5.484710 0.2202682E+00 0.8175061E+00 0.2622741E+01 0.6771869E+01 0.9885006E-02 0.3669195E+00 -0.5294626E+00 -0.1625430E+00
70 13.093616 12.682079 9.923692 0.6772825E-01 0.2733374E+00 0.2116110E+00 0.2837030E+01 0.2600535E-02 0.7786733E-01 -0.8740031E-01 -0.9532981E-02
71 13.317616 12.449384 7.019177 0.1206838E+00 0.4657827E+00 0.7260858E+00 0.4360251E+01 0.5677091E-01 0.1622525E+00 -0.2080593E+00 -0.4580683E-01
73 13.801469 14.290047 9.005712 0.5550929E-02 0.2355513E-01 0.8534783E-03 0.5091008E+00 0.1141896E+01 0.4425519E-02 -0.2962255E-02 0.1463263E-02
75 14.023696 17.811162 6.042197 0.5802322E-01 0.2296673E+00 0.1448182E+00 0.2609258E+01 0.1704629E-01 0.6324710E-01 -0.6907738E-01 -0.5830277E-02
76 13.758956 17.798942 9.019191 0.1464854E+00 0.5765424E+00 0.1133866E+01 0.4865257E+01 0.6168194E-01 0.2129665E+00 -0.2817975E+00 -0.6883093E-01
79 15.555016 17.222745 9.951683 0.9628622E-02 0.3822280E-01 0.2549823E-02 0.7856533E+00 0.4530351E+00 0.7621710E-02 -0.5687722E-02 0.1933989E-02
80 15.842921 15.036010 9.752179 0.4110132E-02 0.1522702E-01 0.3811230E-03 0.4772632E+00 0.8345466E+00 0.2840640E-02 -0.1874526E-02 0.9661140E-03
81 14.393731 12.002473 9.601507 0.1680681E+00 0.7014766E+00 0.1623059E+01 0.5028154E+01 0.2257628E-01 0.2638766E+00 -0.3523841E+00 -0.8850747E-01
84 15.229603 18.569574 8.328964 0.5591994E-01 0.2037486E+00 0.1184822E+00 0.2765645E+01 0.7258509E-02 0.5743710E-01 -0.6393706E-01 -0.6499958E-02
87 15.968577 12.555770 7.487693 0.1099792E+00 0.4364597E+00 0.6080100E+00 0.3985838E+01 0.3054239E-01 0.1452290E+00 -0.1813431E+00 -0.3611410E-01
88 15.854313 12.693205 8.836885 0.1034960E+00 0.4213429E+00 0.5556001E+00 0.3731216E+01 0.2122506E-01 0.1357289E+00 -0.1661220E+00 -0.3039316E-01
89 15.729929 13.808492 7.950135 0.6489612E-01 0.2423096E+00 0.1744784E+00 0.2980394E+01 0.3495131E-01 0.7047569E-01 -0.8037398E-01 -0.9898291E-02
92 16.442849 17.832097 7.836695 0.6496944E-01 0.2596402E+00 0.1897512E+00 0.2786698E+01 0.1008291E-01 0.7342081E-01 -0.8193157E-01 -0.8510763E-02
93 12.229469 15.053166 7.291769 0.5805754E-02 0.2336721E-01 0.8549667E-03 0.5530579E+00 0.3889901E+00 0.4433012E-02 -0.3024220E-02 0.1408792E-02
95 9.284761 14.060684 6.228115 0.2054474E+00 0.7967943E+00 0.2326710E+01 0.6186354E+01 0.4284360E-02 0.3381845E+00 -0.4771705E+00 -0.1389860E+00
96 10.515594 15.533921 9.395432 0.7014325E-01 0.2697548E+00 0.2106300E+00 0.3047571E+01 0.2586337E-02 0.7921317E-01 -0.9098764E-01 -0.1177447E-01
97 11.488083 16.745308 8.210113 0.8824739E-01 0.3356597E+00 0.3522103E+00 0.3591013E+01 0.1751306E-01 0.1061666E+00 -0.1284182E+00 -0.2225163E-01
99 11.064829 17.996559 8.606891 0.1897139E+00 0.7165021E+00 0.1930730E+01 0.6024128E+01 0.5361385E-01 0.2992629E+00 -0.4194002E+00 -0.1201373E+00
100 12.998557 13.506048 6.124267 0.1776541E+00 0.7433723E+00 0.1816986E+01 0.5204340E+01 0.2162033E-01 0.2850938E+00 -0.3843445E+00 -0.9925073E-01
104 14.590457 15.372190 9.041570 0.2677208E-01 0.8773527E-01 0.2891966E-01 0.1881811E+01 0.4014912E-01 0.2150176E-01 -0.2106970E-01 0.4320571E-03
105 14.639662 19.048978 6.357300 0.1590783E+00 0.6091027E+00 0.1340216E+01 0.5283730E+01 0.5366685E-01 0.2356144E+00 -0.3189531E+00 -0.8333872E-01
107 16.944880 13.655970 7.429291 0.1762819E+00 0.6477086E+00 0.1616271E+01 0.5896304E+01 0.5544450E-01 0.2670801E+00 -0.3722330E+00 -0.1051529E+00
108 16.934569 13.595797 8.928507 0.2078910E+00 0.8195452E+00 0.2412386E+01 0.6134320E+01 0.1017628E-01 0.3460639E+00 -0.4872415E+00 -0.1411776E+00
109 10.239307 14.200619 5.103180 0.2065379E+00 0.7892649E+00 0.2327023E+01 0.6300718E+01 0.1722512E-01 0.3387498E+00 -0.4801834E+00 -0.1414336E+00
110 10.464430 13.979854 7.186266 0.7313494E-01 0.2804340E+00 0.2350569E+00 0.3142853E+01 0.2334218E-01 0.8346245E-01 -0.9681640E-01 -0.1335395E-01
111 10.661339 14.463427 10.411284 0.2076326E+00 0.8071190E+00 0.2392596E+01 0.6215865E+01 0.7932929E-02 0.3435591E+00 -0.4853385E+00 -0.1417794E+00
112 10.295858 15.150010 6.290597 0.1734670E+00 0.7101739E+00 0.1713437E+01 0.5235321E+01 0.2974617E-01 0.2732785E+00 -0.3690135E+00 -0.9573503E-01
114 12.340344 17.897012 9.475064 0.5413324E-01 0.2057643E+00 0.1132909E+00 0.2594278E+01 0.3987346E-01 0.5653612E-01 -0.6163117E-01 -0.5095049E-02
116 14.335046 13.716338 6.975686 0.4007076E-01 0.1535406E+00 0.5601618E-01 0.2105891E+01 0.4731156E-01 0.3906259E-01 -0.3974003E-01 -0.6774377E-03
117 13.889827 18.574854 7.338923 0.6623546E-01 0.2524743E+00 0.1845293E+00 0.2959468E+01 0.1177955E-01 0.7321195E-01 -0.8330532E-01 -0.1009337E-01
118 15.321124 14.887389 5.682413 0.9966019E-01 0.3932151E+00 0.4860083E+00 0.3754216E+01 0.4705722E-01 0.1270448E+00 -0.1557858E+00 -0.2874100E-01
119 15.327493 15.108065 6.980613 0.8191217E-01 0.3021276E+00 0.2965081E+00 0.3523737E+01 0.5459204E-01 0.9471369E-01 -0.1138955E+00 -0.1918179E-01
120 16.538930 14.912330 6.497151 0.6868553E-01 0.2642773E+00 0.2021501E+00 0.3003739E+01 0.2549744E-01 0.7712203E-01 -0.8817475E-01 -0.1105272E-01
121 16.367137 15.902837 5.402690 0.2059508E+00 0.7793693E+00 0.2298187E+01 0.6350515E+01 0.7124086E-02 0.3361198E+00 -0.4773972E+00 -0.1412774E+00
122 9.874838 11.348094 8.248582 0.2111874E+00 0.8106365E+00 0.2453055E+01 0.6366496E+01 0.1046009E-01 0.3501442E+00 -0.4976292E+00 -0.1474850E+00
123 10.735069 12.630522 8.088027 0.4901343E-01 0.1778111E+00 0.8522871E-01 0.2543974E+01 0.2052259E-01 0.4848298E-01 -0.5251317E-01 -0.4030192E-02
125 11.339119 14.101299 6.073573 0.9367704E-01 0.3849290E+00 0.4465166E+00 0.3459031E+01 0.1159450E-01 0.1196332E+00 -0.1430342E+00 -0.2340097E-01
126 12.061861 14.163436 9.891056 0.1988996E+00 0.8015675E+00 0.2244805E+01 0.5826348E+01 0.2033448E-01 0.3281867E+00 -0.4559816E+00 -0.1277948E+00
128 12.751526 18.470506 6.439044 0.1539899E+00 0.6379841E+00 0.1336800E+01 0.4778488E+01 0.2026450E-01 0.2333557E+00 -0.3072153E+00 -0.7385964E-01
129 11.796983 15.475886 9.077131 0.9935908E-01 0.3619276E+00 0.4413030E+00 0.4058236E+01 0.2354607E-01 0.1215208E+00 -0.1525596E+00 -0.3103886E-01
130 12.759291 16.675447 9.100378 0.1114049E+00 0.4081901E+00 0.5760098E+00 0.4354359E+01 0.2891772E-01 0.1420903E+00 -0.1821330E+00 -0.4004275E-01
131 12.600340 16.723856 10.360535 0.1124947E+00 0.4055526E+00 0.5840246E+00 0.4454371E+01 0.5586168E-01 0.1428622E+00 -0.1843362E+00 -0.4147402E-01
132 14.018698 16.630359 9.942132 0.2309641E+00 0.8635144E+00 0.2924208E+01 0.6938268E+01 0.3020995E-01 0.3935563E+00 -0.5712341E+00 -0.1776777E+00
133 16.142508 19.813412 8.562615 0.2061992E+00 0.7781198E+00 0.2300021E+01 0.6373506E+01 0.9954762E-02 0.3363263E+00 -0.4781226E+00 -0.1417963E+00
134 10.965393 14.240819 8.919076 0.1492058E+00 0.5975768E+00 0.1200557E+01 0.4840187E+01 0.5921732E-01 0.2201121E+00 -0.2908300E+00 -0.7071791E-01
135 11.646307 15.537826 10.339001 0.1339865E+00 0.4911486E+00 0.8751410E+00 0.4922306E+01 0.8198652E-01 0.1825908E+00 -0.2423944E+00 -0.5980360E-01
136 12.464844 11.450877 9.750417 0.1266371E+00 0.4821774E+00 0.8124691E+00 0.4563952E+01 0.3758150E-01 0.1720560E+00 -0.2235676E+00 -0.5151164E-01
137 13.420048 17.899345 10.533098 0.2036291E+00 0.7913334E+00 0.2290964E+01 0.6137433E+01 0.1348005E-01 0.3342537E+00 -0.4706741E+00 -0.1364204E+00
138 14.644230 12.474949 6.556424 0.1436399E+00 0.5693761E+00 0.1092810E+01 0.4768031E+01 0.3833540E-01 0.2080128E+00 -0.2736816E+00 -0.6566879E-01
139 16.175881 16.340741 6.848074 0.1944084E+00 0.7887048E+00 0.2156178E+01 0.5700205E+01 0.3384870E-01 0.3187749E+00 -0.4403737E+00 -0.1215987E+00
140 10.377560 13.119612 6.161910 0.1114861E+00 0.4341693E+00 0.6257358E+00 0.4098786E+01 0.2092611E-01 0.1465102E+00 -0.1844780E+00 -0.3796785E-01
141 11.348531 17.769494 7.216672 0.1205967E+00 0.4942039E+00 0.7837238E+00 0.4104556E+01 0.1187221E-01 0.1668876E+00 -0.2102243E+00 -0.4333665E-01
142 14.380268 13.559073 5.677923 0.1548810E+00 0.5830641E+00 0.1238727E+01 0.5279109E+01 0.4181129E-01 0.2254298E+00 -0.3050936E+00 -0.7966379E-01
143 15.916132 19.042806 7.313753 0.1047582E+00 0.4169829E+00 0.5515205E+00 0.3847173E+01 0.3147809E-01 0.1363390E+00 -0.1684323E+00 -0.3209331E-01
144 15.027469 16.314963 5.996447 0.2053223E+00 0.8107429E+00 0.2373546E+01 0.6073751E+01 0.3829236E-01 0.3403009E+00 -0.4779161E+00 -0.1376152E+00
145 17.264026 12.346228 8.171597 0.2048529E+00 0.7816184E+00 0.2285478E+01 0.6276084E+01 0.1922320E-01 0.3346657E+00 -0.4739268E+00 -0.1392611E+00
146 17.285299 19.066325 7.951676 0.2028429E+00 0.7567820E+00 0.2200826E+01 0.6376398E+01 0.3521590E-02 0.3271946E+00 -0.4651938E+00 -0.1379991E+00
147 13.580545 19.004911 5.283707 0.2066180E+00 0.7826905E+00 0.2312259E+01 0.6357748E+01 0.1337333E-01 0.3377880E+00 -0.4799033E+00 -0.1421153E+00
148 13.371950 19.815500 6.510356 0.2128624E+00 0.8020370E+00 0.2460424E+01 0.6520042E+01 0.1202221E-02 0.3515610E+00 -0.5026127E+00 -0.1510517E+00
149 10.485087 16.668671 7.152700 0.1001824E+00 0.4127512E+00 0.5239994E+00 0.3607812E+01 0.4446208E-02 0.1308389E+00 -0.1584900E+00 -0.2765110E-01
150 16.543775 18.508772 9.148916 0.2119290E+00 0.8200226E+00 0.2481944E+01 0.6330497E+01 0.4901996E-02 0.3529684E+00 -0.5009311E+00 -0.1479627E+00
151 14.647392 14.859457 8.335973 0.3200376E+00 -0.1679082E+01 0.5877325E+01 -0.6145295E+01 0.2101307E-02 0.1500886E+00 -0.7199478E+00 -0.5698592E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 11.036673 16.005162 8.912882 0.3456513E-01 0.1211493E+00 0.1775430E-01 0.2086200E+01 -0.2283738E+01 0.3072246E-01 -0.3115758E-01 -0.4351259E-03
55 10.412849 15.312570 7.898878 0.9956688E-02 0.4398188E-01 0.1177936E-02 0.7219895E+00 -0.1184793E+01 0.8653415E-02 -0.6311361E-02 0.2342054E-02
61 11.896239 12.640907 6.678935 0.1149165E-01 0.4999586E-01 0.1608436E-02 0.8065843E+00 -0.1234706E+01 0.1001289E-01 -0.7526811E-02 0.2486077E-02
62 11.516626 12.835789 9.271553 0.9857212E-02 0.4099533E-01 0.1126235E-02 0.7617323E+00 -0.1265788E+01 0.8133698E-02 -0.6018566E-02 0.2115133E-02
64 12.053418 13.027343 8.705928 0.8881412E-02 0.4017300E-01 0.9436242E-03 0.6533545E+00 -0.1140032E+01 0.7789135E-02 -0.5535018E-02 0.2254117E-02
72 14.425593 12.175860 8.086435 0.1082827E-01 0.4918772E-01 0.1569280E-02 0.7424859E+00 -0.1236567E+01 0.9719670E-02 -0.7142409E-02 0.2577261E-02
77 15.230415 17.596371 9.635618 0.8451026E-02 0.3202727E-01 0.9350507E-03 0.7544127E+00 -0.1626907E+01 0.6344619E-02 -0.4682421E-02 0.1662198E-02
78 15.385107 16.251345 8.571296 0.4324678E-02 0.1751161E-01 0.3314798E-03 0.4517278E+00 -0.2306420E+01 0.3248204E-02 -0.2118507E-02 0.1129697E-02
82 13.120758 14.908795 7.480014 0.3440007E-02 0.1347104E-01 0.1275905E-03 0.4009999E+00 -0.1318060E+01 0.2470252E-02 -0.1572744E-02 0.8975080E-03
83 12.258884 11.656615 8.742266 0.3620948E-01 0.1459187E+00 0.2905436E-01 0.1871570E+01 -0.3931281E+01 0.3569882E-01 -0.3491798E-01 0.7808464E-03
85 15.718231 14.945335 9.490912 0.4014539E-02 0.1552347E-01 0.2630827E-03 0.4501431E+00 -0.2176803E+01 0.2878402E-02 -0.1875938E-02 0.1002465E-02
86 15.010126 18.731833 7.551106 0.3115399E-01 0.1209210E+00 0.1867018E-01 0.1757793E+01 -0.2823786E+01 0.2900991E-01 -0.2778958E-01 0.1220330E-02
90 16.045249 14.527595 7.123377 0.3089129E-01 0.1178478E+00 0.1753814E-01 0.1778355E+01 -0.2615025E+01 0.2837360E-01 -0.2728525E-01 0.1088346E-02
91 14.987154 13.302869 7.218212 0.2741452E-01 0.1063273E+00 0.1552344E-01 0.1615360E+01 -0.3908195E+01 0.2487776E-01 -0.2317368E-01 0.1704073E-02
94 11.935694 14.920824 7.405830 0.5602827E-02 0.2375403E-01 0.4885692E-03 0.5127289E+00 -0.1432445E+01 0.4466479E-02 -0.2994451E-02 0.1472029E-02
98 12.598998 18.052343 8.056221 0.9940142E-02 0.4260835E-01 0.1078466E-02 0.7432006E+00 -0.1136901E+01 0.8420831E-02 -0.6189575E-02 0.2231256E-02
101 13.724605 16.003276 7.401846 0.3007915E-02 0.1189734E-01 0.1074117E-03 0.3630272E+00 -0.1350765E+01 0.2162851E-02 -0.1351366E-02 0.8114842E-03
102 13.831622 14.617911 9.248280 0.5310990E-02 0.2195408E-01 0.5006211E-03 0.5074466E+00 -0.1998170E+01 0.4123202E-02 -0.2757884E-02 0.1365318E-02
103 14.038709 13.737884 8.965222 0.4824557E-02 0.2053557E-01 0.3369917E-03 0.4622414E+00 -0.1395549E+01 0.3818110E-02 -0.2502329E-02 0.1315781E-02
106 15.507811 17.663644 6.525923 0.1143888E-01 0.5179440E-01 0.1931595E-02 0.7726268E+00 -0.1336101E+01 0.1029981E-01 -0.7651012E-02 0.2648794E-02
113 12.056064 17.353634 8.994403 0.3246074E-01 0.1076473E+00 0.1339135E-01 0.2114499E+01 -0.2075244E+01 0.2742539E-01 -0.2793895E-01 -0.5135611E-03
115 14.699988 14.121700 6.522134 0.2970615E-01 0.1185303E+00 0.1879951E-01 0.1656512E+01 -0.3541813E+01 0.2793616E-01 -0.2623975E-01 0.1696405E-02
124 10.587737 12.925432 7.277518 0.3058211E-01 0.1186392E+00 0.1959346E-01 0.1737124E+01 -0.4240566E+01 0.2836032E-01 -0.2706085E-01 0.1299475E-02
127 12.161525 16.154977 9.688203 0.4248207E-01 0.1646822E+00 0.3711802E-01 0.2164259E+01 -0.3754617E+01 0.4229765E-01 -0.4342476E-01 -0.1127107E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
63 11.931142 12.871386 8.851786 0.8784143E-02 0.3979807E-01 0.7006517E-03 0.6475154E+00 -0.8289322E+00 0.7706756E-02 -0.5463994E-02 0.2242761E-02
66 12.906972 14.221589 8.036898 0.2284252E-02 0.9475923E-02 0.3553835E-04 0.2881143E+00 -0.5828632E-01 0.1693077E-02 -0.1017173E-02 0.6759040E-03
74 14.114241 16.306900 7.756386 0.2730854E-02 0.1104380E-01 0.5472102E-04 0.3329090E+00 -0.7784814E+00 0.1993824E-02 -0.1226698E-02 0.7671256E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 110 1 5 2.218443 2.218636 25
2 95 1 11 1.802518 1.802595 25
3 140 1 12 2.043800 2.044149 24
4 125 1 13 2.104130 2.104416 25
5 112 1 18 1.858463 1.858914 22
6 109 1 40 1.800558 1.800586 23
7 123 2 5 2.390008 2.390513 27
8 122 2 6 1.791514 1.791553 24
9 58 2 7 1.940761 1.941201 23
10 60 2 10 2.209362 2.210036 25
11 59 2 12 1.895417 1.895866 23
12 57 2 14 1.784993 1.785007 22
13 136 3 7 1.997071 1.997498 23
14 68 3 9 1.789477 1.789495 22
15 65 3 10 2.191942 2.192298 25
16 67 3 15 1.802227 1.802273 23
17 70 3 37 2.233911 2.234077 27
18 81 3 47 1.868383 1.869029 25
19 134 4 5 1.924587 1.924839 23
20 111 4 8 1.797794 1.797918 22
21 96 4 21 2.237438 2.237665 25
22 129 4 22 2.108801 2.109092 25
23 135 4 24 1.982648 1.982932 23
24 126 4 37 1.807643 1.807946 24
25 71 10 44 2.012754 2.012911 24
26 93 13 22 3.177690 3.182646 35
27 100 13 44 1.850632 1.851035 22
28 149 16 18 2.076645 2.076795 25
29 56 16 19 1.804840 1.804862 22
30 141 16 20 2.003577 2.003856 25
31 53 16 21 1.866705 1.866873 22
32 97 16 22 2.153933 2.154008 25
33 99 16 23 1.837821 1.837893 22
34 130 17 22 2.060812 2.061205 25
35 114 17 23 2.347019 2.347427 27
36 131 17 24 2.054399 2.054610 25
37 137 17 25 1.805416 1.805586 23
38 76 17 36 1.933279 1.933470 29
39 132 17 39 1.758447 1.758464 24
40 128 20 28 1.904139 1.904709 24
41 69 26 44 1.775070 1.775088 22
42 92 27 30 2.250527 2.250875 26
43 146 27 31 1.808207 1.808227 23
44 143 27 32 2.069798 2.070185 25
45 84 27 36 2.333269 2.333616 27
46 150 27 38 1.790035 1.790151 23
47 133 27 41 1.801294 1.801311 23
48 105 28 32 1.904659 1.905021 23
49 75 28 33 2.297888 2.298131 29
50 148 28 35 1.788797 1.788803 23
51 117 28 36 2.258786 2.259113 26
52 147 28 42 1.800616 1.800638 22
53 139 29 30 1.817871 1.818234 23
54 144 29 33 1.797825 1.798065 22
55 121 29 34 1.802235 1.802315 23
56 120 29 48 2.244514 2.244808 26
57 119 29 49 2.183935 2.184699 26
58 118 29 51 2.090735 2.091157 26
59 73 37 49 3.280283 3.564615 38
60 79 38 39 2.950171 2.967961 33
61 80 39 45 3.347066 3.353674 37
62 104 39 52 1.911189 1.916590 25
63 108 43 45 1.797472 1.797622 23
64 145 43 46 1.803504 1.803523 22
65 88 43 47 2.061566 2.061812 25
66 107 43 48 1.867175 1.867382 22
67 89 43 49 2.279960 2.280435 27
68 87 43 50 2.052508 2.052845 25
69 116 44 49 2.467833 2.469232 27
70 138 44 50 1.945340 1.945836 23
71 142 44 51 1.917274 1.917699 25
72 151 49 52 0.993651 0.993668 17

Timing

Factor
Cpu 49339.02
System 2245.00
Elapsed 52970.68


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