GENERAL INFO

Title: /PMoW P01Mo04W07O39-2H-iso-20533
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115152
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo4O39PW7
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: -5
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 0.40

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 0.61
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -371.6293 eV
Kinetic Energy 403.9908 eV
Coulomb (Steric+OrbInt) Energy -76.7498 eV
XC Energy -379.4521 eV
Solvation -29.4778 eV
Total Bonding Energy -453.3182 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000072594
Orthogonalized Fragments: 0.00043961097584
SCF: 0.00028550960713

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
2.11250410 -2.46647218 -1.45134992 3.55704585

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.59667388 -2.71216708 -0.46427398 8.26170552 10.33438263 1.33496836

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.242291 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.111 41.322 222.431 312.863
Internal Energy (kcal.mol-1): 0.889 0.889 133.978 135.755
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 214.958 220.920
G (kJ.mol-1 // kcal.mol-1) -43558.4 // -10410.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.076866 -2.524238 2.554480
W 0.075570 2.487389 -2.504165
W -0.109733 2.539360 2.550943
W 2.546827 2.556351 -0.060024
W -2.596822 -2.514849 -0.085761
W -2.552750 0.130904 2.585151
W 2.606242 0.093873 -2.543194
P -0.084840 -0.044580 -0.012216
Mo 2.418744 -2.629995 -0.022324
Mo -2.594934 2.504926 0.058949
Mo -2.491727 -0.291118 -2.695391
Mo 2.576840 -0.143726 2.532444
O 0.826650 -0.953476 0.874955
O -1.022725 -0.907887 -0.888085
O 0.845886 0.856961 -0.897862
O -0.921341 0.891361 0.932936
O -3.033931 -1.130116 1.203438
O 3.045574 -1.159924 -1.150283
O -3.046216 1.200627 -1.098212
O 3.047260 1.204793 1.186052
O 1.337453 -1.218232 -3.137808
O 1.154834 1.162896 2.976356
O -1.172601 1.137265 -2.990247
O -1.182931 -1.142705 3.069478
O -1.142105 3.051958 -1.143794
O -1.216884 -2.993469 1.234131
O 1.171264 3.055496 1.167291
O 1.167042 -3.092648 -1.213626
O 3.347856 -1.482729 1.512198
O -3.442054 -1.548577 -1.500567
O 3.393100 1.498804 -1.448297
O -3.406655 1.529744 1.586547
O 1.461618 -1.480039 3.419329
O 1.519091 1.456069 -3.368057
O -1.491466 1.502280 3.452421
O -1.743531 -1.492056 -3.705511
O -1.571435 -3.611112 -1.295049
O -1.476976 3.373841 1.533872
O 1.474569 -3.389063 1.529414
O 1.507806 3.349170 -1.498586
O -0.206157 -3.728119 3.773370
O 3.876349 -0.106894 -3.708842
O -0.195021 3.682412 -3.733514
O 0.215117 3.735794 3.768525
O 3.683986 -3.798413 -0.225682
O 3.746312 3.778531 0.213472
O -3.772083 3.750672 -0.195909
O -3.860631 -3.649766 0.265736
O -3.828828 0.265272 -3.659948
O -3.755594 -0.177234 3.797624
O 3.756231 0.166247 3.756522
H 1.067332 -1.918629 -2.477688
H -0.599550 -3.388502 -1.314492

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,-1 77
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.076866 -2.524238 2.554480 0.4361414E+07
2 0.075570 2.487389 -2.504165 0.4361414E+07
3 -0.109733 2.539360 2.550943 0.4361414E+07
4 2.546827 2.556351 -0.060024 0.4361414E+07
5 -2.596822 -2.514849 -0.085761 0.4361414E+07
6 -2.552750 0.130904 2.585151 0.4361414E+07
7 2.606242 0.093873 -2.543194 0.4361415E+07
8 -0.084840 -0.044580 -0.012216 0.2439528E+04
9 2.418744 -2.629995 -0.022324 0.1240649E+06
10 -2.594934 2.504926 0.058949 0.1240649E+06
11 -2.491727 -0.291118 -2.695391 0.1240648E+06
12 2.576840 -0.143726 2.532444 0.1240650E+06
13 0.826650 -0.953476 0.874955 0.3187887E+03
14 -1.022725 -0.907887 -0.888085 0.3187861E+03
15 0.845886 0.856961 -0.897862 0.3187781E+03
16 -0.921341 0.891361 0.932936 0.3187758E+03
17 -3.033931 -1.130116 1.203438 0.3188700E+03
18 3.045574 -1.159924 -1.150283 0.3189168E+03
19 -3.046216 1.200627 -1.098212 0.3191954E+03
20 3.047260 1.204793 1.186052 0.3189280E+03
21 1.337453 -1.218232 -3.137808 0.3187268E+03
22 1.154834 1.162896 2.976356 0.3189407E+03
23 -1.172601 1.137265 -2.990247 0.3189001E+03
24 -1.182931 -1.142705 3.069478 0.3188734E+03
25 -1.142105 3.051958 -1.143794 0.3189262E+03
26 -1.216884 -2.993469 1.234131 0.3188739E+03
27 1.171264 3.055496 1.167291 0.3188718E+03
28 1.167042 -3.092648 -1.213626 0.3192757E+03
29 3.347856 -1.482729 1.512198 0.3191496E+03
30 -3.442054 -1.548577 -1.500567 0.3189830E+03
31 3.393100 1.498804 -1.448297 0.3189478E+03
32 -3.406655 1.529744 1.586547 0.3190031E+03
33 1.461618 -1.480039 3.419329 0.3190069E+03
34 1.519091 1.456069 -3.368057 0.3189489E+03
35 -1.491466 1.502280 3.452421 0.3189474E+03
36 -1.743531 -1.492056 -3.705511 0.3194596E+03
37 -1.571435 -3.611112 -1.295049 0.3187294E+03
38 -1.476976 3.373841 1.533872 0.3190223E+03
39 1.474569 -3.389063 1.529414 0.3190003E+03
40 1.507806 3.349170 -1.498586 0.3189491E+03
41 -0.206157 -3.728119 3.773370 0.3193339E+03
42 3.876349 -0.106894 -3.708842 0.3193259E+03
43 -0.195021 3.682412 -3.733514 0.3193371E+03
44 0.215117 3.735794 3.768525 0.3193220E+03
45 3.683986 -3.798413 -0.225682 0.3194379E+03
46 3.746312 3.778531 0.213472 0.3193371E+03
47 -3.772083 3.750672 -0.195909 0.3194403E+03
48 -3.860631 -3.649766 0.265736 0.3193400E+03
49 -3.828828 0.265272 -3.659948 0.3194182E+03
50 -3.755594 -0.177234 3.797624 0.3193349E+03
51 3.756231 0.166247 3.756522 0.3194598E+03
52 1.067332 -1.918629 -2.477688 0.4368204E+00
53 -0.599550 -3.388502 -1.314492 0.4396515E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -0.587876 1.680757 -0.505383 0.8492132E-02 0.3498021E-01 0.9582842E-03 0.6963357E+00 -0.1423911E+01 0.6844951E-02 -0.4944848E-02 0.1900102E-02
56 -2.925104 -0.191150 -0.199840 0.4995474E-02 0.2059327E-01 0.4001840E-03 0.4884826E+00 -0.1674585E+01 0.3851355E-02 -0.2554393E-02 0.1296962E-02
58 -2.141186 1.335155 1.077241 0.2400243E-01 0.9340010E-01 0.1127964E-01 0.1473526E+01 -0.3142035E+01 0.2130116E-01 -0.1925230E-01 0.2048865E-02
59 -1.775556 1.742758 -1.727980 0.1133956E-01 0.5512571E-01 0.2091797E-02 0.7154613E+00 -0.1296039E+01 0.1083096E-01 -0.7880501E-02 0.2950463E-02
61 -1.747569 0.542609 -0.504690 0.8946031E-02 0.3730147E-01 0.1166325E-02 0.7122042E+00 -0.1504974E+01 0.7323840E-02 -0.5322311E-02 0.2001528E-02
62 -2.013141 2.015414 2.046444 0.1249199E-01 0.5839071E-01 0.2064103E-02 0.7936984E+00 -0.1179692E+01 0.1166281E-01 -0.8727943E-02 0.2934867E-02
68 0.022279 -2.960955 0.059214 0.4410527E-02 0.1802828E-01 0.3413396E-03 0.4533947E+00 -0.2135987E+01 0.3345293E-02 -0.2183517E-02 0.1161776E-02
70 -0.224879 -2.266939 -1.079960 0.7031395E-02 0.2807457E-01 0.7989926E-03 0.6334357E+00 -0.1855838E+01 0.5420072E-02 -0.3821501E-02 0.1598571E-02
71 -0.643612 -1.686203 0.541623 0.9228217E-02 0.3842279E-01 0.1173491E-02 0.7281496E+00 -0.1441566E+01 0.7569529E-02 -0.5533360E-02 0.2036168E-02
72 -0.234586 -0.432645 -3.054840 0.3346780E-02 0.1322190E-01 0.1550208E-03 0.3902693E+00 -0.1559374E+01 0.2418655E-02 -0.1531834E-02 0.8868210E-03
73 -0.330058 -1.118148 -2.566682 0.3585619E-02 0.1441235E-01 0.1441695E-03 0.4016231E+00 -0.1286343E+01 0.2643238E-02 -0.1683390E-02 0.9598484E-03
75 0.532600 0.473009 1.678479 0.8471604E-02 0.3554581E-01 0.1006217E-02 0.6824971E+00 -0.1443313E+01 0.6935132E-02 -0.4983810E-02 0.1951321E-02
76 -0.575179 -0.554340 1.707381 0.8752801E-02 0.3647441E-01 0.1031703E-02 0.7023226E+00 -0.1414011E+01 0.7146435E-02 -0.5174268E-02 0.1972167E-02
77 0.108302 -0.113082 2.939134 0.5219223E-02 0.2150861E-01 0.5353518E-03 0.5031266E+00 -0.3239898E+01 0.4035666E-02 -0.2694180E-02 0.1341486E-02
80 -0.608110 0.492496 -1.666962 0.9018234E-02 0.3849540E-01 0.1193701E-02 0.6994234E+00 -0.1456407E+01 0.7537757E-02 -0.5451665E-02 0.2086092E-02
81 2.087894 1.182266 -1.137583 0.2268000E-01 0.8956150E-01 0.1135813E-01 0.1398182E+01 -0.6268312E+01 0.2014455E-01 -0.1789873E-01 0.2245823E-02
82 -1.729285 -0.513898 0.585895 0.9503246E-02 0.4009188E-01 0.1293339E-02 0.7328414E+00 -0.1455262E+01 0.7906188E-02 -0.5789406E-02 0.2116782E-02
86 0.518247 1.694785 0.539422 0.7801267E-02 0.3223811E-01 0.7957579E-03 0.6559219E+00 -0.1401258E+01 0.6254088E-02 -0.4448649E-02 0.1805439E-02
89 1.297635 2.068249 -1.031147 0.2424133E-01 0.9359499E-01 0.1173416E-01 0.1494932E+01 -0.3710797E+01 0.2142909E-01 -0.1945942E-01 0.1969662E-02
90 -0.146423 2.975394 0.169003 0.5244065E-02 0.2172132E-01 0.5258298E-03 0.5021581E+00 -0.2567242E+01 0.4074700E-02 -0.2719071E-02 0.1355629E-02
95 -1.174703 1.203082 2.160768 0.2499781E-01 0.9802154E-01 0.1324782E-01 0.1502432E+01 -0.4440280E+01 0.2247320E-01 -0.2044102E-01 0.2032182E-02
99 0.300027 -1.542694 -1.661856 0.5475319E-02 0.2169232E-01 0.5037292E-03 0.5403263E+00 -0.2110181E+01 0.4103760E-02 -0.2784438E-02 0.1319321E-02
100 0.374334 -1.786038 -0.688693 0.6931758E-02 0.2822876E-01 0.7717951E-03 0.6151679E+00 -0.1762553E+01 0.5428352E-02 -0.3799515E-02 0.1628837E-02
101 1.989732 -2.014428 2.018005 0.1205262E-01 0.5635309E-01 0.1958844E-02 0.7747550E+00 -0.1196678E+01 0.1121134E-01 -0.8334410E-02 0.2876931E-02
102 1.290738 -2.150017 0.991281 0.2514364E-01 0.9974378E-01 0.1289314E-01 0.1490874E+01 -0.3165583E+01 0.2282002E-01 -0.2070410E-01 0.2115924E-02
103 2.023218 1.981296 -1.996704 0.1266522E-01 0.6031757E-01 0.2216654E-02 0.7861832E+00 -0.1177738E+01 0.1202879E-01 -0.8978187E-02 0.3050603E-02
107 1.768925 1.779549 1.751555 0.1232963E-01 0.6169867E-01 0.2547894E-02 0.7349440E+00 -0.1260138E+01 0.1217249E-01 -0.8920312E-02 0.3252178E-02
108 1.677420 0.504171 0.575090 0.7159080E-02 0.2900336E-01 0.6558345E-03 0.6318202E+00 -0.1419131E+01 0.5597432E-02 -0.3944023E-02 0.1653409E-02
112 0.439680 -0.784987 -1.776483 0.5399946E-02 0.2226007E-01 0.4768387E-03 0.5145202E+00 -0.1752020E+01 0.4187230E-02 -0.2809444E-02 0.1377787E-02
113 2.969168 -0.095024 0.131626 0.4779507E-02 0.1964569E-01 0.4475156E-03 0.4756832E+00 -0.3128830E+01 0.3663661E-02 -0.2415901E-02 0.1247760E-02
115 1.317593 -1.030995 2.096171 0.2271021E-01 0.8761277E-01 0.9553168E-02 0.1432456E+01 -0.2763408E+01 0.1983135E-01 -0.1775951E-01 0.2071839E-02
133 -1.387042 2.102638 1.018278 0.2432863E-01 0.9493754E-01 0.1127457E-01 0.1482648E+01 -0.2759911E+01 0.2168788E-01 -0.1964137E-01 0.2046505E-02
136 1.843023 -1.805581 -1.763260 0.1346117E-01 0.6361730E-01 0.2979213E-02 0.8251049E+00 -0.1359174E+01 0.1279001E-01 -0.9675688E-02 0.3114319E-02
139 1.661496 -0.573510 -0.540427 0.8035562E-02 0.3321497E-01 0.8560406E-03 0.6688155E+00 -0.1414594E+01 0.6461441E-02 -0.4619139E-02 0.1842302E-02
140 2.066946 -1.384556 0.999676 0.2205985E-01 0.8564306E-01 0.9510256E-02 0.1396128E+01 -0.3207061E+01 0.1925587E-01 -0.1710098E-01 0.2154893E-02
144 -2.190442 -1.083687 -1.354186 0.2662184E-01 0.1083401E+00 0.1533676E-01 0.1509689E+01 -0.3240078E+01 0.2487167E-01 -0.2265832E-01 0.2213349E-02
145 -1.789921 -1.724742 1.809156 0.1252312E-01 0.6306454E-01 0.2648937E-02 0.7379308E+00 -0.1248405E+01 0.1244981E-01 -0.9133484E-02 0.3316325E-02
165 1.288058 1.028711 -2.095847 0.2490354E-01 0.9834246E-01 0.1337047E-01 0.1488129E+01 -0.4614654E+01 0.2248817E-01 -0.2039072E-01 0.2097445E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -3.280261 -3.128671 0.103461 0.2455268E+00 0.9065669E+00 0.3280814E+01 0.7317759E+01 0.2606263E-02 0.4275127E+00 -0.6283837E+00 -0.2008710E+00
57 -3.027702 -1.990435 -0.842963 0.1548576E+00 0.6115783E+00 0.1294474E+01 0.5031708E+01 0.5857184E-01 0.2301498E+00 -0.3074051E+00 -0.7725527E-01
60 -2.819966 1.805433 -0.556821 0.1897525E+00 0.7656945E+00 0.2008583E+01 0.5639020E+01 0.3052375E-01 0.3075227E+00 -0.4236218E+00 -0.1160991E+00
63 -3.001226 1.982027 0.864935 0.1210806E+00 0.4700693E+00 0.7356074E+00 0.4344192E+01 0.2953302E-01 0.1634312E+00 -0.2093451E+00 -0.4591387E-01
66 -0.214537 -1.325841 -3.378112 0.5636591E-02 0.2240833E-01 0.9259400E-03 0.5489901E+00 0.5348604E-01 0.4247303E-02 -0.2892524E-02 0.1354780E-02
69 -1.859448 -2.752231 0.614085 0.1304447E+00 0.5438768E+00 0.9389520E+00 0.4250987E+01 0.2068618E-01 0.1869800E+00 -0.2379908E+00 -0.5101082E-01
74 0.236973 -1.170455 -1.880309 0.5754223E-02 0.2309719E-01 0.8013758E-03 0.5512712E+00 0.7059654E+00 0.4380065E-02 -0.2985833E-02 0.1394232E-02
79 -0.469552 -0.391695 -0.366037 0.2069965E+00 0.7658328E+00 0.2493519E+01 0.6517547E+01 0.3168751E-01 0.3356118E+00 -0.4797653E+00 -0.1441536E+00
87 0.564244 1.800748 2.760281 0.1488147E+00 0.6248002E+00 0.1248451E+01 0.4609088E+01 0.1425981E-01 0.2241234E+00 -0.2920467E+00 -0.6792330E-01
88 -0.576360 2.769951 -1.774813 0.1512232E+00 0.6266189E+00 0.1279385E+01 0.4720345E+01 0.1514860E-01 0.2276805E+00 -0.2987063E+00 -0.7102580E-01
91 0.570908 2.797830 1.811880 0.1345150E+00 0.5640717E+00 0.1011020E+01 0.4314164E+01 0.1112337E-01 0.1954077E+00 -0.2497975E+00 -0.5438977E-01
92 -0.070061 3.133698 -3.169171 0.2450759E+00 0.8965026E+00 0.3242931E+01 0.7377276E+01 0.1621498E-02 0.4249899E+00 -0.6258541E+00 -0.2008642E+00
93 0.065415 3.186363 3.209517 0.2438002E+00 0.8872207E+00 0.3194435E+01 0.7389892E+01 0.7261615E-02 0.4210562E+00 -0.6203072E+00 -0.1992510E+00
94 -0.505226 1.680608 1.706802 0.4138183E-01 0.1637154E+00 0.6340525E-01 0.2083883E+01 0.3513516E-01 0.4150104E-01 -0.4207325E-01 -0.5722037E-03
96 0.819419 -2.966854 1.996871 0.1448988E+00 0.5740402E+00 0.1119428E+01 0.4798575E+01 0.4375772E-01 0.2104473E+00 -0.2773846E+00 -0.6693728E-01
97 1.128411 -2.303006 -2.042808 0.4183092E-01 0.1211771E+00 0.7321864E-01 0.2866519E+01 0.1733610E-01 0.3466938E-01 -0.3904447E-01 -0.4375094E-02
98 0.098735 -1.980893 -1.027395 0.7525500E-02 0.2931805E-01 0.1394594E-02 0.6792616E+00 0.5350613E+00 0.5716118E-02 -0.4102723E-02 0.1613395E-02
104 1.662543 1.676443 -0.473169 0.3340129E-01 0.1267940E+00 0.3587481E-01 0.1882723E+01 0.1894756E-01 0.3107892E-01 -0.3045933E-01 0.6195817E-03
106 1.809592 2.805475 0.595700 0.1509119E+00 0.6369381E+00 0.1299605E+01 0.4627949E+01 0.1401891E-01 0.2289779E+00 -0.2987213E+00 -0.6974338E-01
109 1.982876 2.959842 -0.824339 0.1421472E+00 0.5674722E+00 0.1080600E+01 0.4701458E+01 0.3002305E-01 0.2057431E+00 -0.2696182E+00 -0.6387508E-01
111 2.796851 1.830527 0.604847 0.1529605E+00 0.6421392E+00 0.1331672E+01 0.4694791E+01 0.1386599E-01 0.2326361E+00 -0.3047374E+00 -0.7210128E-01
114 2.968198 -0.854718 1.979811 0.1694236E+00 0.6626803E+00 0.1534599E+01 0.5394262E+01 0.6733240E-01 0.2593914E+00 -0.3531127E+00 -0.9372129E-01
116 2.887306 -2.017392 0.779602 0.8545776E-01 0.3393616E+00 0.3471839E+00 0.3366688E+01 0.2925170E-02 0.1041655E+00 -0.1234905E+00 -0.1932507E-01
117 2.821301 -0.576641 -1.798311 0.1459622E+00 0.6016886E+00 0.1182570E+01 0.4634207E+01 0.1640608E-01 0.2164627E+00 -0.2825032E+00 -0.6604052E-01
118 1.671833 -0.542875 1.675091 0.3169608E-01 0.1288778E+00 0.3559325E-01 0.1697375E+01 0.4602770E-01 0.3059438E-01 -0.2896931E-01 0.1625071E-02
119 1.692238 0.468797 -1.689950 0.3467187E-01 0.1331267E+00 0.3982992E-01 0.1908286E+01 0.3153798E-01 0.3277294E-01 -0.3226421E-01 0.5087334E-03
120 3.293561 -0.014781 -3.174143 0.2453291E+00 0.8809431E+00 0.3202460E+01 0.7520508E+01 0.2325010E-02 0.4228713E+00 -0.6255069E+00 -0.2026356E+00
121 3.207345 0.021508 3.187054 0.2332761E+00 0.8263020E+00 0.2846552E+01 0.7372103E+01 0.6796838E-02 0.3915330E+00 -0.5764905E+00 -0.1849575E+00
122 -1.772431 -1.672728 -0.471183 0.4759170E-01 0.1880676E+00 0.8922126E-01 0.2290082E+01 0.1885329E-01 0.4929004E-01 -0.5156316E-01 -0.2273128E-02
123 -2.026246 -3.080802 -0.719230 0.1512190E+00 0.5699481E+00 0.1194564E+01 0.5189455E+01 0.1167554E+00 0.2182297E+00 -0.2939724E+00 -0.7574267E-01
124 -1.794032 0.460017 -2.833135 0.1225930E+00 0.5097885E+00 0.8137987E+00 0.4089461E+01 0.1374734E-01 0.1718298E+00 -0.2162124E+00 -0.4438264E-01
125 -1.704088 0.499348 1.723174 0.4219993E-01 0.1655175E+00 0.6573376E-01 0.2129554E+01 0.1208039E-01 0.4227286E-01 -0.4316634E-01 -0.8934797E-03
127 -0.421909 0.332982 0.371063 0.1964848E+00 0.6617816E+00 0.2058073E+01 0.6914810E+01 0.4362887E-02 0.3009675E+00 -0.4364896E+00 -0.1355221E+00
128 0.000280 -3.284049 -1.272379 0.3407814E-01 0.1062684E+00 0.5051102E-01 0.2322748E+01 0.3426638E-02 0.2799618E-01 -0.2942526E-01 -0.1429081E-02
129 0.438735 -1.703556 1.679141 0.4445285E-01 0.1759284E+00 0.7547341E-01 0.2184959E+01 0.1224695E-01 0.4533791E-01 -0.4669372E-01 -0.1355814E-02
130 1.912130 -3.008264 0.798065 0.1262952E+00 0.4906367E+00 0.8105988E+00 0.4465100E+01 0.3226602E-01 0.1730537E+00 -0.2234482E+00 -0.5039452E-01
131 0.841825 1.928930 -2.944134 0.1319673E+00 0.5253238E+00 0.9146326E+00 0.4487077E+01 0.2997577E-01 0.1857693E+00 -0.2402077E+00 -0.5443836E-01
132 0.448380 1.637061 -1.665703 0.4508213E-01 0.1774519E+00 0.7763942E-01 0.2217549E+01 0.1203954E-01 0.4597149E-01 -0.4758001E-01 -0.1608518E-02
135 0.836892 2.927405 -1.958070 0.1395989E+00 0.5580091E+00 0.1040628E+01 0.4639185E+01 0.3184863E-01 0.2008643E+00 -0.2622264E+00 -0.6136206E-01
137 1.593032 -1.759590 0.417719 0.3676565E-01 0.1483569E+00 0.5096432E-01 0.1888175E+01 0.1852025E-01 0.3639799E-01 -0.3570674E-01 0.6912478E-03
141 1.974947 -0.846159 2.981673 0.1307565E+00 0.5136981E+00 0.8789415E+00 0.4518668E+01 0.3554007E-01 0.1823343E+00 -0.2362441E+00 -0.5390979E-01
142 2.979376 1.982517 -0.798234 0.1434569E+00 0.5731688E+00 0.1106002E+01 0.4726427E+01 0.2347435E-01 0.2084048E+00 -0.2735175E+00 -0.6511262E-01
143 -2.811886 -1.775762 0.601696 0.1390361E+00 0.5868425E+00 0.1088490E+01 0.4381648E+01 0.1005875E-01 0.2049461E+00 -0.2631817E+00 -0.5823552E-01
146 -2.973873 -0.949508 -2.051650 0.1234070E+00 0.4729783E+00 0.7652377E+00 0.4456612E+01 0.3024421E-01 0.1666581E+00 -0.2150716E+00 -0.4841350E-01
147 -2.767623 0.485411 -1.854447 0.6110889E-01 0.2559504E+00 0.1755726E+00 0.2552493E+01 0.6858725E-02 0.6987973E-01 -0.7577185E-01 -0.5892122E-02
148 -1.727519 1.668985 0.488430 0.3659849E-01 0.1484612E+00 0.5035026E-01 0.1872573E+01 0.2136059E-01 0.3632706E-01 -0.3553881E-01 0.7882459E-03
149 -1.824015 2.777118 -0.573113 0.1243427E+00 0.5134311E+00 0.8272684E+00 0.4157493E+01 0.6711696E-02 0.1745129E+00 -0.2206681E+00 -0.4615517E-01
150 -1.994669 2.941541 0.832774 0.1050756E+00 0.4180246E+00 0.5465782E+00 0.3856983E+01 0.1451331E-01 0.1368505E+00 -0.1691949E+00 -0.3234436E-01
151 0.814114 -1.957605 2.996307 0.1441705E+00 0.5760951E+00 0.1116530E+01 0.4741469E+01 0.3927327E-01 0.2098299E+00 -0.2756360E+00 -0.6580612E-01
152 0.289863 0.320550 -0.371066 0.1973208E+00 0.6642299E+00 0.2082589E+01 0.6938244E+01 0.2988964E-02 0.3027296E+00 -0.4394016E+00 -0.1366721E+00
153 0.282073 -0.413103 0.347479 0.2000509E+00 0.6926376E+00 0.2202946E+01 0.6807815E+01 0.2398839E-02 0.3119125E+00 -0.4506656E+00 -0.1387531E+00
154 1.929682 -0.613226 -2.830443 0.1535367E+00 0.5885773E+00 0.1250278E+01 0.5154226E+01 0.1134532E+00 0.2244987E+00 -0.3018532E+00 -0.7735441E-01
155 3.095117 -3.254804 -0.130378 0.2294410E+00 0.8267166E+00 0.2780816E+01 0.7167618E+01 0.1059264E-01 0.3846856E+00 -0.5626921E+00 -0.1780065E+00
156 2.733130 -1.849527 -0.616313 0.1269816E+00 0.5228204E+00 0.8634510E+00 0.4228260E+01 0.8992068E-02 0.1792459E+00 -0.2277868E+00 -0.4854083E-01
157 3.007174 0.839904 -1.949969 0.1399784E+00 0.5727126E+00 0.1068939E+01 0.4540583E+01 0.2762854E-01 0.2038041E+00 -0.2644301E+00 -0.6062599E-01
159 -2.791778 -0.540826 1.846134 0.1432325E+00 0.5995320E+00 0.1152849E+01 0.4506817E+01 0.1060543E-01 0.2125045E+00 -0.2751261E+00 -0.6262155E-01
160 -3.203374 -0.035220 3.240976 0.2451953E+00 0.8932942E+00 0.3236178E+01 0.7409785E+01 0.1230645E-02 0.4246789E+00 -0.6260343E+00 -0.2013554E+00
161 -0.592652 -1.784362 2.812654 0.1404295E+00 0.5867048E+00 0.1102461E+01 0.4456128E+01 0.9865972E-02 0.2067188E+00 -0.2667614E+00 -0.6004259E-01
162 -0.075569 -3.175317 3.213573 0.2445509E+00 0.8948339E+00 0.3229020E+01 0.7364662E+01 0.1818683E-02 0.4237285E+00 -0.6237486E+00 -0.2000201E+00
163 -1.726934 -0.579108 -1.753907 0.4237381E-01 0.1737074E+00 0.7387410E-01 0.2043105E+01 0.2318864E-01 0.4373883E-01 -0.4405082E-01 -0.3119839E-03
164 1.747068 -2.868931 -0.654154 0.1987233E+00 0.7666011E+00 0.2141802E+01 0.6083102E+01 0.9957518E-02 0.3220715E+00 -0.4524928E+00 -0.1304213E+00
166 3.196118 3.217881 0.087667 0.2462377E+00 0.8829303E+00 0.3226812E+01 0.7549952E+01 0.9682402E-03 0.4249085E+00 -0.6290843E+00 -0.2041759E+00
167 -2.090224 -0.933254 -3.233422 0.2263691E+00 0.8541197E+00 0.2792253E+01 0.6783541E+01 0.1790982E-01 0.3837681E+00 -0.5540063E+00 -0.1702382E+00
168 -1.819442 -0.547845 2.825669 0.1427521E+00 0.6017908E+00 0.1149649E+01 0.4464829E+01 0.1145763E-01 0.2122524E+00 -0.2740570E+00 -0.6180465E-01
169 -0.839247 2.968116 1.996675 0.1609048E+00 0.6340823E+00 0.1396253E+01 0.5173082E+01 0.4530535E-01 0.2423537E+00 -0.3261868E+00 -0.8383312E-01
170 -2.990316 0.875535 2.040781 0.1514273E+00 0.6040909E+00 0.1237957E+01 0.4907397E+01 0.5091179E-01 0.2242032E+00 -0.2973838E+00 -0.7318051E-01
171 -0.614488 -2.756603 1.846315 0.1519434E+00 0.6425401E+00 0.1321466E+01 0.4639978E+01 0.1967873E-01 0.2313138E+00 -0.3019926E+00 -0.7067882E-01
172 -3.224205 3.170770 -0.076526 0.2303078E+00 0.8250345E+00 0.2788385E+01 0.7227510E+01 0.9942083E-02 0.3859618E+00 -0.5656649E+00 -0.1797032E+00
173 2.015936 0.818350 -2.965021 0.1479125E+00 0.5864629E+00 0.1174792E+01 0.4860871E+01 0.3206613E-01 0.2165238E+00 -0.2864319E+00 -0.6990811E-01
174 2.805928 0.567669 1.818958 0.1241544E+00 0.5202847E+00 0.8357251E+00 0.4092377E+01 0.1383151E-01 0.1754308E+00 -0.2207904E+00 -0.4535964E-01
175 -1.976813 0.860254 3.028597 0.1439698E+00 0.5714692E+00 0.1105421E+01 0.4768768E+01 0.3596425E-01 0.2087951E+00 -0.2747228E+00 -0.6592774E-01
176 -3.206915 0.006430 -3.209778 0.2258665E+00 0.8249329E+00 0.2717858E+01 0.6997575E+01 0.1939915E-01 0.3780109E+00 -0.5497886E+00 -0.1717777E+00
177 1.822105 0.543027 2.748354 0.1192832E+00 0.4989010E+00 0.7595886E+00 0.3992371E+01 0.7508810E-02 0.1661418E+00 -0.2075582E+00 -0.4141649E-01
178 1.128336 -1.760607 -2.624051 0.3139865E+00 -0.1592043E+01 0.5493176E+01 -0.6278316E+01 0.3772663E-02 0.1511324E+00 -0.7002757E+00 -0.5491433E+00
179 -0.844013 1.977145 3.012782 0.1402413E+00 0.5571616E+00 0.1046805E+01 0.4681934E+01 0.3331801E-01 0.2015517E+00 -0.2638130E+00 -0.6226128E-01
180 -0.589539 1.761511 -2.748246 0.1531875E+00 0.6550632E+00 0.1356683E+01 0.4613554E+01 0.1703309E-01 0.2351009E+00 -0.3064361E+00 -0.7133512E-01
181 -0.816416 -3.436031 -1.308812 0.3182041E+00 -0.1654890E+01 0.5702366E+01 -0.6175709E+01 0.2101815E-02 0.1500233E+00 -0.7137692E+00 -0.5637459E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 -1.153224 -1.100912 1.164269 0.5234703E-02 0.2169901E-01 0.1688168E-03 0.5011795E+00 -0.1365309E+00 0.4069631E-02 -0.2714509E-02 0.1355122E-02
65 -2.415812 0.027055 0.031696 0.4631385E-02 0.1933383E-01 0.1927250E-03 0.4586485E+00 -0.4454225E+00 0.3591781E-02 -0.2350105E-02 0.1241676E-02
67 -0.094646 -2.423261 -0.101031 0.3899017E-02 0.1602828E-01 0.1179939E-03 0.4152580E+00 -0.2152131E+00 0.2948708E-02 -0.1890346E-02 0.1058362E-02
78 -0.203222 -0.451852 -2.591970 0.3143097E-02 0.1250570E-01 0.9564377E-04 0.3716220E+00 -0.8125838E+00 0.2277925E-02 -0.1429425E-02 0.8485004E-03
83 0.014678 -0.038851 2.342947 0.4506527E-02 0.1868572E-01 0.1633185E-03 0.4534262E+00 -0.3210231E+00 0.3467311E-02 -0.2263193E-02 0.1204119E-02
84 0.942959 -1.161329 -1.238915 0.4063225E-02 0.1658770E-01 0.1206802E-03 0.4298120E+00 -0.4437842E+00 0.3061682E-02 -0.1976441E-02 0.1085242E-02
85 -0.016697 2.317027 0.043163 0.4337959E-02 0.1799482E-01 0.1431315E-03 0.4418498E+00 -0.3486979E+00 0.3330429E-02 -0.2162153E-02 0.1168277E-02
105 1.113806 1.076722 1.067856 0.4501800E-02 0.1840039E-01 0.1251253E-03 0.4596527E+00 -0.2779132E+00 0.3419140E-02 -0.2238182E-02 0.1180958E-02
110 1.822173 1.777054 -1.789389 0.1211560E-01 0.5529042E-01 0.1144614E-02 0.7965351E+00 -0.5879592E+00 0.1105010E-01 -0.8277599E-02 0.2772503E-02
126 -1.172414 1.102124 -1.100316 0.4934844E-02 0.2021604E-01 0.1479798E-03 0.4875729E+00 -0.2720110E+00 0.3780039E-02 -0.2506069E-02 0.1273970E-02
134 2.313440 -0.021942 0.058083 0.3954833E-02 0.1629603E-01 0.1175282E-03 0.4182265E+00 -0.3274718E+00 0.2999981E-02 -0.1925955E-02 0.1074026E-02
138 1.809510 -1.831847 1.820534 0.1164041E-01 0.5280575E-01 0.1089132E-02 0.7802116E+00 -0.5611644E+00 0.1051761E-01 -0.7833784E-02 0.2683827E-02
158 -1.853270 1.845510 1.866501 0.1217131E-01 0.5514608E-01 0.1212478E-02 0.8047499E+00 -0.6275077E+00 0.1104013E-01 -0.8293740E-02 0.2746390E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 129 1 13 2.418734 2.419907 27
2 161 1 24 1.939315 1.939725 25
3 171 1 26 1.907168 1.907616 23
4 151 1 33 1.938002 1.938590 23
5 96 1 39 1.937074 1.937706 24
6 162 1 41 1.736411 1.736414 21
7 153 2 13 1.563323 1.563361 21
8 79 2 14 1.546633 1.546728 23
9 152 2 15 1.569521 1.569559 21
10 127 2 16 1.571316 1.571344 22
11 132 3 15 2.414931 2.416091 27
12 180 3 23 1.901853 1.902236 23
13 88 3 25 1.911042 1.911530 23
14 131 3 34 1.973242 1.973872 25
15 135 3 40 1.950680 1.951302 26
16 92 3 43 1.735685 1.735687 20
17 94 4 16 2.447970 2.449141 27
18 87 4 22 1.916966 1.917483 27
19 91 4 27 1.954954 1.955310 23
20 179 4 35 1.948687 1.949221 23
21 169 4 38 1.897405 1.897926 23
22 93 4 44 1.737667 1.737673 24
23 137 5 13 2.480038 2.481127 29
24 156 5 18 1.956098 1.956594 23
25 164 5 28 1.788857 1.789029 22
26 116 5 29 2.129373 2.130154 27
27 130 5 39 1.968639 1.969433 24
28 155 5 45 1.734184 1.734211 22
29 104 6 15 2.546193 2.547206 32
30 111 6 20 1.905216 1.905642 23
31 106 6 27 1.909874 1.910327 28
32 142 6 31 1.939558 1.940119 23
33 109 6 40 1.943602 1.944187 23
34 166 6 46 1.734153 1.734154 20
35 148 7 16 2.483618 2.484574 29
36 60 7 19 1.801076 1.801487 22
37 149 7 25 1.963808 1.964280 25
38 63 7 32 1.985807 1.986574 26
39 150 7 38 2.044564 2.045389 26
40 172 7 47 1.732777 1.732802 22
41 122 8 14 2.388270 2.389828 27
42 143 8 17 1.941799 1.942239 23
43 69 8 26 1.968608 1.969043 27
44 57 8 30 1.910439 1.911070 23
45 123 8 37 1.927586 1.928956 25
46 55 8 48 1.734589 1.734594 20
47 163 9 14 2.409300 2.411100 27
48 147 9 19 2.254715 2.255254 26
49 124 9 23 1.966548 1.967085 24
50 146 9 30 1.977859 1.978633 23
51 167 9 36 1.738503 1.738535 22
52 176 9 49 1.740052 1.740085 22
53 125 10 16 2.443277 2.444373 27
54 159 10 17 1.931538 1.931946 23
55 168 10 24 1.932112 1.932531 23
56 170 10 32 1.919145 1.919727 23
57 175 10 35 1.938853 1.939424 23
58 160 10 50 1.735476 1.735478 20
59 118 11 13 2.542859 2.543838 29
60 174 11 20 1.962797 1.963370 23
61 177 11 22 1.981519 1.982156 23
62 114 11 29 1.851566 1.852157 22
63 141 11 33 1.953463 1.954179 25
64 121 11 51 1.727835 1.727849 23
65 119 12 15 2.527504 2.528441 29
66 117 12 18 1.924895 1.925450 25
67 154 12 21 1.919638 1.920931 23
68 157 12 31 1.947248 1.947810 23
69 173 12 34 1.928179 1.928737 23
70 120 12 42 1.735573 1.735575 21
71 74 14 21 3.275364 3.336619 37
72 98 14 28 3.110344 3.112456 33
73 66 21 36 3.144794 3.148270 33
74 178 21 52 0.999640 0.999742 20
75 97 28 52 1.728038 1.734946 26
76 128 28 53 1.794032 1.795470 24
77 181 37 53 0.997243 0.997366 20

Timing

Factor
Cpu 53612.46
System 428.67
Elapsed 54972.29


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