GENERAL INFO

Title: /PMoW P01Mo04W07O39-1H-iso-28224018
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115115
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo4O39PW7
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -6
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.35
System 0.02
Elapsed 0.41

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 0.76
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.02
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -365.8177 eV
Kinetic Energy 401.7829 eV
Coulomb (Steric+OrbInt) Energy -63.8673 eV
XC Energy -382.2238 eV
Solvation -42.8185 eV
Total Bonding Energy -452.9444 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000072555
Orthogonalized Fragments: 0.00042674669219
SCF: 0.00028449282597

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-1.28268845 -0.63094956 0.87811511 1.67763916

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.36272747 5.50455448 2.83677382 13.66240450 4.41468501 7.70032298

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.949390 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.109 41.330 222.584 313.023
Internal Energy (kcal.mol-1): 0.889 0.889 127.086 128.863
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 213.009 218.970
G (kJ.mol-1 // kcal.mol-1) -43551.3 // -10409

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.076992 -2.590381 2.573491
Mo 0.088465 2.515881 -2.533683
Mo -0.060575 2.591805 2.520489
Mo -2.503468 -0.249093 -2.710216
P -0.067273 -0.056203 -0.039526
W 2.426687 -2.622103 0.003975
W 2.597014 2.515338 -0.139608
W -2.571558 2.469520 0.064851
W -2.565608 -2.493812 -0.112065
W -2.503350 0.128965 2.604649
W 2.522814 -0.137684 2.545023
W 2.463398 -0.046943 -2.637516
O 0.847928 -0.959726 0.859842
O -1.015263 -0.922869 -0.899066
O 0.862557 0.822473 -0.946032
O -0.900005 0.889818 0.902957
O -2.991537 -1.136619 1.182348
O 2.988950 -1.194394 -1.166316
O -3.038921 1.168722 -1.117099
O 2.997959 1.188854 1.208477
O 1.306086 -1.161460 -3.327152
O 1.127330 1.154519 3.019273
O -1.182115 1.175082 -3.026111
O -1.181929 -1.164540 3.081376
O -1.155739 3.029924 -1.121248
O -1.203139 -3.023141 1.243345
O 1.179562 3.047869 1.178803
O 1.169420 -3.261422 -1.072725
O 3.328689 -1.481313 1.527550
O -3.426328 -1.558389 -1.538815
O 3.398819 1.511193 -1.455244
O -3.396598 1.494946 1.555380
O 1.444088 -1.471530 3.438346
O 1.524941 1.545553 -3.368072
O -1.496595 1.504002 3.438526
O -1.752928 -1.438616 -3.738941
O -1.505800 -3.587153 -1.292758
O -1.503125 3.365621 1.534663
O 1.506311 -3.403367 1.597903
O 1.480021 3.395388 -1.442051
O -0.223568 -3.767554 3.806547
O 3.836275 -0.166241 -3.722704
O -0.203740 3.750502 -3.711579
O 0.235329 3.779532 3.749264
O 3.743897 -3.761682 -0.171223
O 3.787188 3.746125 0.185735
O -3.767035 3.718616 -0.189691
O -3.830100 -3.642074 0.227263
O -3.851024 0.296936 -3.674713
O -3.731830 -0.184145 3.798409
O 3.716429 0.173729 3.775558
H -0.519498 -3.377756 -1.275589

Total CPs

Type CP Number
3,-3 52
3,+1 37
3,-1 75
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.076992 -2.590381 2.573491 0.1240650E+06
2 0.088465 2.515881 -2.533683 0.1240649E+06
3 -0.060575 2.591805 2.520489 0.1240650E+06
4 -2.503468 -0.249093 -2.710216 0.1240648E+06
5 -0.067273 -0.056203 -0.039526 0.2439539E+04
6 2.426687 -2.622103 0.003975 0.4361415E+07
7 2.597014 2.515338 -0.139608 0.4361415E+07
8 -2.571558 2.469520 0.064851 0.4361414E+07
9 -2.565608 -2.493812 -0.112065 0.4361414E+07
10 -2.503350 0.128965 2.604649 0.4361414E+07
11 2.522814 -0.137684 2.545023 0.4361415E+07
12 2.463398 -0.046943 -2.637516 0.4361415E+07
13 0.847928 -0.959726 0.859842 0.3187875E+03
14 -1.015263 -0.922869 -0.899066 0.3187867E+03
15 0.862557 0.822473 -0.946032 0.3187928E+03
16 -0.900005 0.889818 0.902957 0.3187798E+03
17 -2.991537 -1.136619 1.182348 0.3188760E+03
18 2.988950 -1.194394 -1.166316 0.3188153E+03
19 -3.038921 1.168722 -1.117099 0.3190446E+03
20 2.997959 1.188854 1.208477 0.3188508E+03
21 1.306086 -1.161460 -3.327152 0.3193402E+03
22 1.127330 1.154519 3.019273 0.3189454E+03
23 -1.182115 1.175082 -3.026111 0.3189729E+03
24 -1.181929 -1.164540 3.081376 0.3189339E+03
25 -1.155739 3.029924 -1.121248 0.3189316E+03
26 -1.203139 -3.023141 1.243345 0.3189603E+03
27 1.179562 3.047869 1.178803 0.3189737E+03
28 1.169420 -3.261422 -1.072725 0.3192079E+03
29 3.328689 -1.481313 1.527550 0.3189959E+03
30 -3.426328 -1.558389 -1.538815 0.3189729E+03
31 3.398819 1.511193 -1.455244 0.3190341E+03
32 -3.396598 1.494946 1.555380 0.3189375E+03
33 1.444088 -1.471530 3.438346 0.3189928E+03
34 1.524941 1.545553 -3.368072 0.3189992E+03
35 -1.496595 1.504002 3.438526 0.3190012E+03
36 -1.752928 -1.438616 -3.738941 0.3194437E+03
37 -1.505800 -3.587153 -1.292758 0.3187258E+03
38 -1.503125 3.365621 1.534663 0.3190315E+03
39 1.506311 -3.403367 1.597903 0.3190106E+03
40 1.480021 3.395388 -1.442051 0.3189910E+03
41 -0.223568 -3.767554 3.806547 0.3194401E+03
42 3.836275 -0.166241 -3.722704 0.3192486E+03
43 -0.203740 3.750502 -3.711579 0.3194448E+03
44 0.235329 3.779532 3.749264 0.3194222E+03
45 3.743897 -3.761682 -0.171223 0.3192624E+03
46 3.787188 3.746125 0.185735 0.3192938E+03
47 -3.767035 3.718616 -0.189691 0.3192755E+03
48 -3.830100 -3.642074 0.227263 0.3193086E+03
49 -3.851024 0.296936 -3.674713 0.3193910E+03
50 -3.731830 -0.184145 3.798409 0.3193024E+03
51 3.716429 0.173729 3.775558 0.3192949E+03
52 -0.519498 -3.377756 -1.275589 0.4264206E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.764786 -1.750860 1.815160 0.1236440E-01 0.6194374E-01 0.2556136E-02 0.7354801E+00 -0.1246065E+01 0.1222222E-01 -0.8958511E-02 0.3263712E-02
54 -0.556435 -0.576112 1.706313 0.8060132E-02 0.3324903E-01 0.8614539E-03 0.6715389E+00 -0.1418352E+01 0.6471838E-02 -0.4631420E-02 0.1840418E-02
58 -2.902526 -0.220222 -0.228613 0.5297631E-02 0.2184963E-01 0.4480126E-03 0.5077368E+00 -0.1655266E+01 0.4103849E-02 -0.2745291E-02 0.1358558E-02
61 -2.174955 -1.046672 -1.419364 0.2625084E-01 0.1058444E+00 0.1385246E-01 0.1509560E+01 -0.2627838E+01 0.2429817E-01 -0.2213524E-01 0.2162928E-02
62 0.068258 -3.057523 0.173875 0.5134963E-02 0.2096278E-01 0.4994578E-03 0.5024116E+00 -0.2746677E+01 0.3932628E-02 -0.2624561E-02 0.1308068E-02
63 -0.540447 1.658881 -0.559295 0.8568343E-02 0.3545984E-01 0.9870589E-03 0.6972220E+00 -0.1426689E+01 0.6940115E-02 -0.5015269E-02 0.1924846E-02
65 -0.617771 -1.709356 0.548290 0.8755468E-02 0.3629014E-01 0.1045957E-02 0.7062473E+00 -0.1440503E+01 0.7116266E-02 -0.5159996E-02 0.1956270E-02
66 -0.619705 0.489267 -1.705632 0.8461013E-02 0.3557113E-01 0.1025608E-02 0.6805910E+00 -0.1463394E+01 0.6937245E-02 -0.4981709E-02 0.1955536E-02
68 1.517140 -2.017050 -2.003790 0.6642457E-02 0.2912687E-01 0.9414515E-03 0.5553080E+00 -0.2338231E+01 0.5528411E-02 -0.3775104E-02 0.1753306E-02
69 1.081450 -2.159388 1.268586 0.2433062E-01 0.9747799E-01 0.1354453E-01 0.1444204E+01 -0.6674472E+01 0.2211209E-01 -0.1985468E-01 0.2257411E-02
72 0.562647 1.686358 0.497458 0.7380768E-02 0.3015030E-01 0.7065313E-03 0.6394759E+00 -0.1416555E+01 0.5828399E-02 -0.4119224E-02 0.1709175E-02
73 2.068821 -1.342072 1.044310 0.2451326E-01 0.9655535E-01 0.1268052E-01 0.1476291E+01 -0.4034667E+01 0.2203188E-01 -0.1992493E-01 0.2106953E-02
74 -0.241827 -0.379695 -3.183757 0.3352748E-02 0.1341187E-01 0.1599546E-03 0.3858858E+00 -0.1579049E+01 0.2450955E-02 -0.1548943E-02 0.9020120E-03
76 -1.733046 0.519961 -0.524898 0.9218393E-02 0.3849808E-01 0.1228360E-02 0.7254366E+00 -0.1490579E+01 0.7580010E-02 -0.5535500E-02 0.2044510E-02
79 -0.082445 2.961657 0.122799 0.5213535E-02 0.2141836E-01 0.5738645E-03 0.5043292E+00 -0.7850409E+01 0.4019805E-02 -0.2685022E-02 0.1334784E-02
80 0.528963 0.477449 1.681368 0.8109040E-02 0.3375789E-01 0.8842299E-03 0.6681186E+00 -0.1415064E+01 0.6566076E-02 -0.4692680E-02 0.1873396E-02
85 0.581322 -1.561194 -1.658929 0.2894605E-02 0.1130717E-01 0.7165702E-04 0.3582954E+00 -0.1093282E+01 0.2053333E-02 -0.1279874E-02 0.7734599E-03
86 0.296343 -1.922061 -0.697025 0.6020960E-02 0.2457374E-01 0.6488035E-03 0.5587936E+00 -0.2149063E+01 0.4667776E-02 -0.3192116E-02 0.1475660E-02
88 0.077265 -0.111656 2.983108 0.5305219E-02 0.2181226E-01 0.5716564E-03 0.5098214E+00 -0.4077075E+01 0.4098724E-02 -0.2744384E-02 0.1354340E-02
94 1.639160 -0.593997 -0.564572 0.8763336E-02 0.3717344E-01 0.1071608E-02 0.6904986E+00 -0.1414485E+01 0.7265083E-02 -0.5236805E-02 0.2028278E-02
95 1.193352 2.075454 -1.153740 0.2257801E-01 0.8787255E-01 0.1089469E-01 0.1414391E+01 -0.5705678E+01 0.1982402E-01 -0.1767989E-01 0.2144123E-02
97 2.921342 0.009553 0.004317 0.4578359E-02 0.1858520E-01 0.4225237E-03 0.4680538E+00 -0.6446546E+01 0.3459986E-02 -0.2273672E-02 0.1186313E-02
99 1.077300 -1.266809 2.118122 0.2245536E-01 0.8729073E-01 0.1050780E-01 0.1410951E+01 -0.4623845E+01 0.1968024E-01 -0.1753780E-01 0.2142440E-02
100 1.664630 0.514315 0.532185 0.7515681E-02 0.3072059E-01 0.7419109E-03 0.6468410E+00 -0.1428781E+01 0.5948070E-02 -0.4215994E-02 0.1732077E-02
105 1.241365 1.072451 -2.143093 0.2498255E-01 0.1006089E+00 0.1466398E-01 0.1462306E+01 -0.8024527E+01 0.2289819E-01 -0.2064415E-01 0.2254034E-02
106 -2.123778 1.180141 1.201076 0.2504858E-01 0.9822165E-01 0.1351435E-01 0.1504450E+01 -0.4977975E+01 0.2252734E-01 -0.2049927E-01 0.2028072E-02
109 -1.702151 -0.506245 0.576081 0.9800573E-02 0.4172525E-01 0.1404887E-02 0.7412533E+00 -0.1458520E+01 0.8242915E-02 -0.6054519E-02 0.2188396E-02
112 -2.009946 2.015083 2.054824 0.1250661E-01 0.5875048E-01 0.2103724E-02 0.7903768E+00 -0.1184956E+01 0.1172654E-01 -0.8765458E-02 0.2961081E-02
116 -1.769361 1.744461 -1.754366 0.1144409E-01 0.5577769E-01 0.2129939E-02 0.7179951E+00 -0.1290473E+01 0.1096495E-01 -0.7985483E-02 0.2979470E-02
118 -1.101623 2.102515 1.274199 0.2453022E-01 0.9908850E-01 0.1406129E-01 0.1440209E+01 -0.7266804E+01 0.2246092E-01 -0.2014972E-01 0.2311201E-02
123 0.096428 2.972939 -0.056991 0.5210723E-02 0.2135087E-01 0.5659901E-03 0.5054687E+00 -0.6031522E+01 0.4008154E-02 -0.2678589E-02 0.1329564E-02
124 -1.025500 1.344529 2.133670 0.2274848E-01 0.8775698E-01 0.9643992E-02 0.1434120E+01 -0.2811855E+01 0.1987008E-01 -0.1780092E-01 0.2069164E-02
131 1.740571 1.781316 1.782044 0.1236472E-01 0.6181414E-01 0.2548594E-02 0.7370532E+00 -0.1250934E+01 0.1220070E-01 -0.8947872E-02 0.3252832E-02
132 2.029219 2.018140 -2.005818 0.1218435E-01 0.5687145E-01 0.2041193E-02 0.7817292E+00 -0.1217028E+01 0.1133099E-01 -0.8444126E-02 0.2886867E-02
136 1.981908 -2.029576 2.066349 0.1244403E-01 0.5856162E-01 0.2135957E-02 0.7863244E+00 -0.1205530E+01 0.1167896E-01 -0.8717505E-02 0.2961451E-02
137 2.111430 0.988515 -1.356453 0.2191978E-01 0.8356704E-01 0.8947831E-02 0.1415702E+01 -0.3027699E+01 0.1885726E-01 -0.1682276E-01 0.2034503E-02
150 -0.289197 -1.010325 -2.581486 0.3148047E-02 0.1259739E-01 0.1150632E-03 0.3698860E+00 -0.1316066E+01 0.2293715E-02 -0.1438082E-02 0.8556325E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.224466 -1.283352 -3.504655 0.5893850E-02 0.2375277E-01 0.1068651E-02 0.5579098E+00 0.1097685E+00 0.4510958E-02 -0.3083723E-02 0.1427235E-02
56 -3.005577 -1.985981 -0.875350 0.1546228E+00 0.6104420E+00 0.1288833E+01 0.5028341E+01 0.6536582E-01 0.2296366E+00 -0.3066627E+00 -0.7702611E-01
57 -2.774285 -1.768686 0.580103 0.1460497E+00 0.6135943E+00 0.1202498E+01 0.4548830E+01 0.1642695E-01 0.2185631E+00 -0.2837276E+00 -0.6516449E-01
59 -1.977560 -3.059453 -0.729650 0.1516407E+00 0.5703945E+00 0.1197049E+01 0.5209516E+01 0.1141506E+00 0.2188774E+00 -0.2951561E+00 -0.7627875E-01
60 -1.838290 -2.757366 0.605369 0.1227242E+00 0.5090249E+00 0.8174554E+00 0.4102903E+01 0.2005964E-01 0.1718575E+00 -0.2164587E+00 -0.4460124E-01
64 1.332967 -2.138296 -2.128790 0.6748628E-02 0.2762782E-01 0.1230272E-02 0.6011169E+00 0.9735950E+00 0.5296619E-02 -0.3686281E-02 0.1610337E-02
67 0.038368 -3.344585 -1.199680 0.4302251E-01 0.1210052E+00 0.8153494E-01 0.3008167E+01 0.7560668E-02 0.3533436E-01 -0.4041742E-01 -0.5083062E-02
70 -1.730212 -0.566344 -1.767194 0.3956911E-01 0.1605821E+00 0.6229437E-01 0.1971710E+01 0.2834227E-01 0.3995625E-01 -0.3976696E-01 0.1892852E-03
71 -0.403260 0.325928 0.341535 0.1956361E+00 0.6496956E+00 0.2007986E+01 0.6992806E+01 0.3292703E-02 0.2975824E+00 -0.4327409E+00 -0.1351585E+00
81 1.653389 -0.540338 1.669401 0.3577394E-01 0.1375607E+00 0.4296314E-01 0.1945645E+01 0.5248200E-01 0.3407862E-01 -0.3376707E-01 0.3115463E-03
84 0.832744 -3.000321 2.044424 0.1448035E+00 0.5755866E+00 0.1102088E+01 0.4780438E+01 0.7232656E-01 0.2105793E+00 -0.2772619E+00 -0.6668262E-01
89 0.451970 -1.745125 1.686130 0.3598083E-01 0.1468724E+00 0.4867480E-01 0.1839890E+01 0.1067643E-01 0.3573827E-01 -0.3475844E-01 0.9798247E-03
90 0.797442 -1.987823 3.008942 0.1266180E+00 0.4983386E+00 0.8158502E+00 0.4414834E+01 0.3934967E-01 0.1747265E+00 -0.2248684E+00 -0.5014187E-01
92 1.836835 -0.648090 -3.009729 0.2369585E+00 0.9070361E+00 0.3128520E+01 0.6893540E+01 0.1419499E-01 0.4117014E+00 -0.5966438E+00 -0.1849424E+00
96 1.937343 -0.846511 3.003602 0.1457321E+00 0.5772885E+00 0.1135538E+01 0.4817395E+01 0.3605367E-01 0.2120909E+00 -0.2798596E+00 -0.6776874E-01
101 3.138228 -3.238205 -0.090264 0.2356498E+00 0.8632704E+00 0.2985933E+01 0.7176478E+01 0.1389011E-01 0.4020134E+00 -0.5882093E+00 -0.1861958E+00
102 2.885605 -2.010758 0.806170 0.9509900E-01 0.3824589E+00 0.4457532E+00 0.3569891E+01 0.6319683E-03 0.1206322E+00 -0.1456496E+00 -0.2501745E-01
103 3.205116 -0.111224 -3.224296 0.2335793E+00 0.8518230E+00 0.2921487E+01 0.7166729E+01 0.1767048E-01 0.3963365E+00 -0.5797172E+00 -0.1833808E+00
104 3.168253 0.030138 3.210409 0.2408288E+00 0.8705530E+00 0.3097446E+01 0.7379017E+01 0.4704976E-02 0.4127516E+00 -0.6078649E+00 -0.1951133E+00
107 -1.751367 -1.669299 -0.488863 0.5276377E-01 0.2112322E+00 0.1156325E+00 0.2421471E+01 0.1262693E-01 0.5651757E-01 -0.6022708E-01 -0.3709512E-02
108 -3.248826 -3.114281 0.070162 0.2409814E+00 0.8995736E+00 0.3179941E+01 0.7148512E+01 0.9952211E-03 0.4178711E+00 -0.6108488E+00 -0.1929777E+00
111 -2.808969 1.766050 -0.569774 0.1934834E+00 0.7882520E+00 0.2137393E+01 0.5658321E+01 0.1928567E-01 0.3172163E+00 -0.4373696E+00 -0.1201533E+00
113 -2.991227 1.943456 0.858234 0.1357162E+00 0.5348149E+00 0.9684122E+00 0.4618090E+01 0.2726975E-01 0.1920451E+00 -0.2503865E+00 -0.5834140E-01
115 -0.583765 1.801974 -2.775412 0.1408319E+00 0.5970748E+00 0.1101128E+01 0.4399663E+01 0.3117634E-01 0.2089678E+00 -0.2686669E+00 -0.5969910E-01
117 -1.804154 0.499944 -2.857933 0.1225176E+00 0.5043585E+00 0.8027619E+00 0.4129253E+01 0.1515136E-01 0.1708357E+00 -0.2155819E+00 -0.4474612E-01
119 -0.472786 1.710132 1.682077 0.3534639E-01 0.1447327E+00 0.4687918E-01 0.1812542E+01 0.4063991E-01 0.3505271E-01 -0.3392224E-01 0.1130469E-02
120 -0.814480 2.007271 2.983423 0.1106477E+00 0.4360589E+00 0.6082459E+00 0.4030000E+01 0.2456105E-01 0.1458980E+00 -0.1827813E+00 -0.3688331E-01
121 -0.569009 2.766999 -1.783638 0.1284875E+00 0.5345488E+00 0.8871941E+00 0.4217554E+01 0.1136236E-01 0.1830285E+00 -0.2324198E+00 -0.4939128E-01
122 -0.825358 2.980650 1.988482 0.1461398E+00 0.5716744E+00 0.1111547E+01 0.4887407E+01 0.5361349E-01 0.2116960E+00 -0.2804733E+00 -0.6877735E-01
125 -0.066870 3.175586 -3.162923 0.2309338E+00 0.8327491E+00 0.2823378E+01 0.7193022E+01 0.5539898E-03 0.3883741E+00 -0.5685609E+00 -0.1801868E+00
126 -1.995111 2.926505 0.841616 0.1162063E+00 0.4651962E+00 0.6941087E+00 0.4099143E+01 0.1494886E-01 0.1569871E+00 -0.1976752E+00 -0.4068806E-01
127 0.096728 3.226192 3.177254 0.2292411E+00 0.8190178E+00 0.2757315E+01 0.7224493E+01 0.2408952E-02 0.3830442E+00 -0.5613338E+00 -0.1782897E+00
128 0.462688 1.637580 -1.708456 0.3962998E-01 0.1620388E+00 0.6145609E-01 0.1958997E+01 0.1428226E-01 0.4023287E-01 -0.3995603E-01 0.2768367E-03
129 -0.006230 2.966357 0.046520 0.5215755E-02 0.2121815E-01 0.5996933E-03 0.5094493E+00 0.1120057E+02 0.3986758E-02 -0.2668977E-02 0.1317781E-02
130 0.565985 1.826951 2.766123 0.1357071E+00 0.5636468E+00 0.1000507E+01 0.4381377E+01 0.1389022E-01 0.1968390E+00 -0.2527663E+00 -0.5592731E-01
133 0.847874 1.989541 -2.954535 0.1405329E+00 0.5603426E+00 0.1034636E+01 0.4671498E+01 0.7081569E-01 0.2024588E+00 -0.2648318E+00 -0.6237309E-01
134 1.605648 -1.755420 0.421907 0.4168455E-01 0.1612936E+00 0.6381059E-01 0.2141023E+01 0.1302123E-01 0.4127115E-01 -0.4221890E-01 -0.9477524E-03
138 3.012868 1.967948 -0.845500 0.1864274E+00 0.7303611E+00 0.1912969E+01 0.5740175E+01 0.4655741E-01 0.2964102E+00 -0.4102301E+00 -0.1138199E+00
139 2.793175 1.806405 0.578758 0.1420537E+00 0.5968765E+00 0.1136651E+01 0.4464949E+01 0.1295734E-01 0.2105220E+00 -0.2718250E+00 -0.6130292E-01
140 -3.217672 3.144333 -0.072241 0.2374668E+00 0.8684173E+00 0.3028713E+01 0.7225859E+01 0.7348933E-02 0.4061971E+00 -0.5952899E+00 -0.1890928E+00
141 -2.100622 -0.885089 -3.257467 0.2238406E+00 0.8562568E+00 0.2753583E+01 0.6641111E+01 0.1689403E-01 0.3796468E+00 -0.5452294E+00 -0.1655826E+00
142 -2.971129 -0.934461 -2.079053 0.1215231E+00 0.4642995E+00 0.7380181E+00 0.4424996E+01 0.2867082E-01 0.1629884E+00 -0.2099019E+00 -0.4691351E-01
143 -1.795068 -0.562978 2.840146 0.1513298E+00 0.6350203E+00 0.1298518E+01 0.4663370E+01 0.2109798E-01 0.2292257E+00 -0.2996963E+00 -0.7047059E-01
144 0.822499 2.958182 -1.946095 0.1239816E+00 0.4881927E+00 0.7794846E+00 0.4351282E+01 0.4072050E-01 0.1698764E+00 -0.2177047E+00 -0.4782827E-01
145 0.597424 2.814584 1.806253 0.1522916E+00 0.6339051E+00 0.1290377E+01 0.4721162E+01 0.2906995E-01 0.2303495E+00 -0.3022228E+00 -0.7187326E-01
146 1.631542 0.377972 -1.758003 0.3800817E-01 0.1450423E+00 0.5053522E-01 0.2041331E+01 0.2720960E-01 0.3651035E-01 -0.3676013E-01 -0.2497792E-03
147 1.776401 0.549472 2.779583 0.1334298E+00 0.5572880E+00 0.9807756E+00 0.4308123E+01 0.1427442E-01 0.1929174E+00 -0.2465128E+00 -0.5359538E-01
148 2.709792 -1.859236 -0.620989 0.1436222E+00 0.5933221E+00 0.1147448E+01 0.4574656E+01 0.7551006E-02 0.2119805E+00 -0.2756305E+00 -0.6365000E-01
149 2.939544 0.772057 -2.005243 0.8149382E-01 0.3308376E+00 0.3186764E+00 0.3190603E+01 0.3895969E-02 0.9912175E-01 -0.1155341E+00 -0.1641234E-01
151 -2.769960 0.490809 -1.871051 0.7011652E-01 0.2979735E+00 0.2416932E+00 0.2757207E+01 0.5466151E-02 0.8389453E-01 -0.9329568E-01 -0.9401154E-02
152 1.696794 1.638609 -0.536072 0.3270665E-01 0.1240842E+00 0.3403138E-01 0.1857619E+01 0.3489560E-01 0.3028492E-01 -0.2954879E-01 0.7361326E-03
153 1.742519 -2.963486 -0.571035 0.2196513E+00 0.8631037E+00 0.2711556E+01 0.6384200E+01 0.2503580E-01 0.3734434E+00 -0.5311109E+00 -0.1576675E+00
154 1.932639 -3.016398 0.850577 0.1239675E+00 0.4826575E+00 0.7896334E+00 0.4400348E+01 0.1913800E-01 0.1689371E+00 -0.2172099E+00 -0.4827275E-01
155 -2.746284 -0.542255 1.845167 0.1317513E+00 0.5498375E+00 0.9575025E+00 0.4275338E+01 0.1203057E-01 0.1895871E+00 -0.2417149E+00 -0.5212776E-01
156 -3.223926 0.042647 -3.224610 0.2231423E+00 0.8128798E+00 0.2643715E+01 0.6959158E+01 0.1927209E-01 0.3711866E+00 -0.5391532E+00 -0.1679666E+00
157 -3.167571 -0.039779 3.249909 0.2413719E+00 0.8797104E+00 0.3132138E+01 0.7329675E+01 0.1087215E-02 0.4152847E+00 -0.6106418E+00 -0.1953571E+00
158 -1.702143 1.647061 0.474652 0.4182831E-01 0.1625570E+00 0.6389409E-01 0.2136607E+01 0.1404481E-01 0.4156452E-01 -0.4248978E-01 -0.9252674E-03
159 2.727496 -0.657845 -1.851582 0.1404655E+00 0.5783571E+00 0.1092750E+01 0.4522372E+01 0.5990793E-02 0.2053740E+00 -0.2661586E+00 -0.6078466E-01
160 2.759170 0.568266 1.830337 0.1387582E+00 0.5865373E+00 0.1086907E+01 0.4369335E+01 0.1249125E-01 0.2045386E+00 -0.2624429E+00 -0.5790431E-01
161 -0.584185 -1.833137 2.824241 0.1230541E+00 0.5121296E+00 0.8117323E+00 0.4096318E+01 0.5189242E-02 0.1727652E+00 -0.2174979E+00 -0.4473277E-01
162 2.938167 -0.856845 1.990625 0.1731120E+00 0.6803061E+00 0.1632074E+01 0.5446538E+01 0.4814319E-01 0.2677724E+00 -0.3654683E+00 -0.9769588E-01
163 -2.962018 0.853896 2.033538 0.1434446E+00 0.5726955E+00 0.1101230E+01 0.4729656E+01 0.3970088E-01 0.2083098E+00 -0.2734457E+00 -0.6513591E-01
164 -1.812875 2.752691 -0.565873 0.1440849E+00 0.5948222E+00 0.1155236E+01 0.4587649E+01 0.1340362E-01 0.2128385E+00 -0.2769715E+00 -0.6413296E-01
165 -0.602926 -2.798073 1.866290 0.1471491E+00 0.6159925E+00 0.1199291E+01 0.4588108E+01 0.3741299E-01 0.2204254E+00 -0.2868527E+00 -0.6642729E-01
166 -0.082994 -3.219281 3.232392 0.2311195E+00 0.8267335E+00 0.2810249E+01 0.7255078E+01 0.1525113E-02 0.3877062E+00 -0.5687291E+00 -0.1810229E+00
167 1.841447 2.781594 0.558984 0.1180664E+00 0.4972686E+00 0.7593916E+00 0.3937610E+01 0.1503088E-01 0.1644635E+00 -0.2046099E+00 -0.4014635E-01
168 -1.670697 0.497019 1.717583 0.4072992E-01 0.1583357E+00 0.5980344E-01 0.2098409E+01 0.1360468E-01 0.4023317E-01 -0.4088241E-01 -0.6492380E-03
169 -1.956051 0.863553 3.032566 0.1604164E+00 0.6327886E+00 0.1389601E+01 0.5157458E+01 0.5224147E-01 0.2414473E+00 -0.3246975E+00 -0.8325016E-01
170 1.990648 2.967429 -0.831387 0.1480043E+00 0.5830612E+00 0.1168826E+01 0.4894286E+01 0.3374662E-01 0.2160797E+00 -0.2863941E+00 -0.7031442E-01
171 -0.456303 -0.405732 -0.385543 0.2075079E+00 0.7702186E+00 0.2517144E+01 0.6507141E+01 0.3482670E-01 0.3371998E+00 -0.4818450E+00 -0.1446452E+00
173 0.301961 -0.421926 0.324087 0.1975802E+00 0.6657127E+00 0.2087705E+01 0.6937966E+01 0.8096348E-02 0.3033976E+00 -0.4403671E+00 -0.1369695E+00
174 0.307713 0.299571 -0.406393 0.1982567E+00 0.6698494E+00 0.2108299E+01 0.6934512E+01 0.5077423E-02 0.3051865E+00 -0.4429107E+00 -0.1377242E+00
175 1.959123 0.798736 -3.005335 0.1277017E+00 0.4956562E+00 0.8412040E+00 0.4502223E+01 0.2232134E-01 0.1755908E+00 -0.2272676E+00 -0.5167676E-01
176 3.240818 3.180860 0.035765 0.2406303E+00 0.8666567E+00 0.3083048E+01 0.7402012E+01 0.3759929E-02 0.4117346E+00 -0.6068050E+00 -0.1950704E+00
177 -0.738293 -3.422034 -1.278221 0.3067152E+00 -0.1571112E+01 0.5282293E+01 -0.6118310E+01 0.2143886E-02 0.1386709E+00 -0.6701198E+00 -0.5314489E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
75 -1.141375 1.086086 -1.150997 0.4902021E-02 0.2007485E-01 0.1455569E-03 0.4855711E+00 -0.2347546E+00 0.3751965E-02 -0.2485218E-02 0.1266747E-02
77 0.004958 -0.053009 2.318667 0.4344607E-02 0.1796396E-01 0.1417923E-03 0.4437399E+00 -0.3294475E+00 0.3326132E-02 -0.2161274E-02 0.1164858E-02
78 -0.204675 -0.465611 -2.589581 0.2904306E-02 0.1164423E-01 0.7618392E-04 0.3498696E+00 -0.7260722E+00 0.2110453E-02 -0.1309849E-02 0.8006041E-03
82 1.083328 1.096675 1.064227 0.4428443E-02 0.1811265E-01 0.1206123E-03 0.4543421E+00 -0.1394666E+00 0.3361664E-02 -0.2195165E-02 0.1166498E-02
83 0.057369 2.298932 -0.009425 0.4225018E-02 0.1753839E-01 0.1345698E-03 0.4338483E+00 -0.3265416E+00 0.3240106E-02 -0.2095615E-02 0.1144491E-02
87 -0.093722 -2.384213 -0.095616 0.4004282E-02 0.1655595E-01 0.1094301E-03 0.4202749E+00 -0.2780944E+00 0.3049244E-02 -0.1959500E-02 0.1089744E-02
91 2.341933 -0.007120 0.018217 0.4001007E-02 0.1671993E-01 0.1338464E-03 0.4155859E+00 -0.2501417E+00 0.3076178E-02 -0.1972375E-02 0.1103804E-02
93 0.711609 -1.457330 -1.543385 0.2883014E-02 0.1145726E-01 0.6190149E-04 0.3512451E+00 -0.8920875E+00 0.2077223E-02 -0.1290131E-02 0.7870924E-03
98 1.822319 1.792209 -1.809529 0.1161053E-01 0.5245843E-01 0.1052750E-02 0.7820201E+00 -0.4741403E+00 0.1045239E-01 -0.7790164E-02 0.2662221E-02
110 -2.380420 0.022085 0.025366 0.4864546E-02 0.2036844E-01 0.2075628E-03 0.4724899E+00 -0.4056906E+00 0.3795735E-02 -0.2499360E-02 0.1296375E-02
114 -1.098452 -1.122868 1.180813 0.5044396E-02 0.2084721E-01 0.1568997E-03 0.4904339E+00 -0.1449474E+00 0.3900542E-02 -0.2589282E-02 0.1311260E-02
135 1.769609 -1.838710 1.846380 0.1187176E-01 0.5399971E-01 0.1105221E-02 0.7884004E+00 -0.5058988E+00 0.1077384E-01 -0.8047758E-02 0.2726084E-02
172 -1.812350 1.825516 1.860482 0.1204464E-01 0.5457083E-01 0.1142726E-02 0.7991760E+00 -0.5808860E+00 0.1091229E-01 -0.8181878E-02 0.2730415E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 89 1 13 2.487965 2.489007 29
2 161 1 24 1.968718 1.969261 23
3 165 1 26 1.896129 1.896793 23
4 90 1 33 1.966915 1.967713 23
5 84 1 39 1.911981 1.912742 25
6 166 1 41 1.731041 1.731054 21
7 173 2 13 1.569334 1.569368 21
8 171 2 14 1.545511 1.545622 21
9 174 2 15 1.567932 1.567970 21
10 71 2 16 1.573745 1.573757 22
11 128 3 15 2.446935 2.448155 31
12 115 3 23 1.911701 1.912261 23
13 121 3 25 1.951219 1.951871 25
14 133 3 34 1.923852 1.924643 25
15 144 3 40 1.975253 1.976072 26
16 125 3 43 1.731216 1.731232 22
17 119 4 16 2.493555 2.494611 29
18 130 4 22 1.930206 1.930778 26
19 145 4 27 1.883097 1.883614 26
20 120 4 35 2.021945 2.022675 27
21 122 4 38 1.910915 1.911644 24
22 127 4 44 1.734399 1.734412 25
23 134 5 13 2.447138 2.448217 27
24 148 5 18 1.929785 1.930223 25
25 153 5 28 1.774467 1.774591 24
26 102 5 29 2.106250 2.106795 25
27 154 5 39 1.999518 2.000112 25
28 101 5 45 1.750536 1.750558 22
29 152 6 15 2.554300 2.555322 29
30 139 6 20 1.933300 1.933704 23
31 167 6 27 2.007727 2.008158 26
32 138 6 31 1.839048 1.839409 23
33 170 6 40 1.928346 1.928874 23
34 176 6 46 1.742756 1.742766 21
35 158 7 16 2.447850 2.448847 27
36 111 7 19 1.818656 1.818982 22
37 164 7 25 1.930137 1.930505 23
38 113 7 32 1.962692 1.963245 23
39 126 7 38 2.026053 2.026579 25
40 140 7 47 1.747626 1.747640 22
41 107 8 14 2.343245 2.344812 27
42 57 8 17 1.923251 1.923792 27
43 60 8 26 1.993400 1.993880 27
44 56 8 30 1.910882 1.911498 27
45 59 8 37 1.926817 1.928099 27
46 108 8 48 1.741433 1.741444 21
47 70 9 14 2.439056 2.440599 27
48 151 9 19 2.198848 2.199356 25
49 117 9 23 1.968258 1.968838 23
50 142 9 30 1.984467 1.985235 23
51 141 9 36 1.742570 1.742618 22
52 156 9 49 1.744795 1.744832 22
53 168 10 16 2.458733 2.459865 29
54 155 10 17 1.965444 1.965851 23
55 143 10 24 1.909601 1.910090 23
56 163 10 32 1.940299 1.940869 23
57 169 10 35 1.897270 1.897793 26
58 157 10 50 1.741339 1.741341 20
59 81 11 13 2.514126 2.515175 29
60 160 11 20 1.942118 1.942540 25
61 147 11 22 1.960122 1.960621 24
62 162 11 29 1.868161 1.868613 22
63 96 11 33 1.934120 1.934646 23
64 104 11 51 1.742387 1.742394 23
65 146 12 15 2.485899 2.486989 29
66 159 12 18 1.938371 1.938766 25
67 92 12 21 1.748462 1.748494 22
68 149 12 31 2.168079 2.168616 25
69 175 12 34 1.987575 1.988152 23
70 103 12 42 1.754040 1.754073 23
71 64 21 28 3.083985 3.101400 33
72 55 21 36 3.099024 3.100714 33
73 129 25 27 3.277833 3.282556 35
74 67 28 52 1.705031 1.706810 24
75 177 37 52 1.008431 1.008553 20

Timing

Factor
Cpu 53366.03
System 437.73
Elapsed 54755.86


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