GENERAL INFO

Title: /PMo P01Mo09O31-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114997
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo9O31P
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: -1
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 0.32
System 0.02
Elapsed 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.53
System 0.04
Elapsed 0.62

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.03
Elapsed 0.76

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.49

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -268.8589 eV
Kinetic Energy 314.3712 eV
Coulomb (Steric+OrbInt) Energy -132.3335 eV
XC Energy -252.5818 eV
Solvation -2.2943 eV
Total Bonding Energy -341.6973 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000071371
Orthogonalized Fragments: 0.00047024490863
SCF: 0.00017859983079

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
-4.16917428 7.48298599 7.91505435 11.66298328

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.47745602 -17.91185647 -4.19525153 -0.07014774 11.81267530 23.54760376

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.447560 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.606 39.638 194.420 281.664
Internal Energy (kcal.mol-1): 0.889 0.889 110.060 111.837
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 174.411 180.372
G (kJ.mol-1 // kcal.mol-1) -32849.7 // -7851.3

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.581586 -2.736565 2.145015
Mo -0.662331 3.658630 -0.602090
Mo 3.478790 0.641203 0.329861
Mo -2.416516 -1.411197 0.806886
Mo 1.130273 1.238312 -2.416108
Mo 2.242973 3.547459 1.839206
Mo 2.040648 0.474053 3.503544
Mo 1.332332 -2.320635 -1.221528
Mo -2.311625 1.031619 -2.102233
O -2.500359 -2.874161 -0.112142
O 1.861366 1.532833 -3.933908
O 2.840182 5.077866 2.328531
O 0.083673 -1.102152 0.261237
O -1.379747 0.304475 1.606227
O -0.348698 1.275388 -0.543035
O 1.151281 0.980548 1.422657
O 0.230383 0.719836 4.090161
O -2.717749 -0.208670 -0.755942
O 2.701035 -3.106595 -1.920872
O 1.304511 -0.628136 -2.225608
O 5.127268 0.612128 -0.140592
O 2.882733 -0.972905 -0.078043
O -1.779386 3.250963 0.910850
O 1.583379 -1.380972 2.935686
O 0.850221 3.860288 0.610092
O -1.030427 5.279312 -0.970586
O 2.543235 1.485371 -1.190492
O -3.888019 -1.319862 1.689469
O -0.018405 -3.080591 -1.974636
O -3.611424 0.895618 -3.215152
O -0.788939 0.802489 -3.101115
O 2.138249 2.501081 3.370095
O 1.301929 -3.337091 0.546277
O -2.246421 2.806883 -1.663341
O 3.531570 0.431909 2.265889
O 2.842036 0.220170 4.983936
O 3.555552 2.756372 0.927260
O -1.215912 -2.392711 2.208762
O 0.414938 3.079632 -2.070015
O 0.781570 -4.072019 3.201761
P -0.107367 0.396913 0.730804
H -2.269369 4.046238 1.218946
H 0.141091 0.634603 5.065744

Total CPs

Type CP Number
3,-3 43
3,+1 23
3,-1 61
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.581586 -2.736565 2.145015 0.1240650E+06
2 -0.662331 3.658630 -0.602090 0.1240647E+06
3 3.478790 0.641203 0.329861 0.1240648E+06
4 -2.416516 -1.411197 0.806886 0.1240643E+06
5 1.130273 1.238312 -2.416108 0.1240646E+06
6 2.242973 3.547459 1.839206 0.1240650E+06
7 2.040648 0.474053 3.503544 0.1240646E+06
8 1.332332 -2.320635 -1.221528 0.1240645E+06
9 -2.311625 1.031619 -2.102233 0.1240650E+06
10 -2.500359 -2.874161 -0.112142 0.3195402E+03
11 1.861366 1.532833 -3.933908 0.3196003E+03
12 2.840182 5.077866 2.328531 0.3195587E+03
13 0.083673 -1.102152 0.261237 0.3188181E+03
14 -1.379747 0.304475 1.606227 0.3189895E+03
15 -0.348698 1.275388 -0.543035 0.3187843E+03
16 1.151281 0.980548 1.422657 0.3187945E+03
17 0.230383 0.719836 4.090161 0.3189161E+03
18 -2.717749 -0.208670 -0.755942 0.3189468E+03
19 2.701035 -3.106595 -1.920872 0.3195225E+03
20 1.304511 -0.628136 -2.225608 0.3190165E+03
21 5.127268 0.612128 -0.140592 0.3195636E+03
22 2.882733 -0.972905 -0.078043 0.3193067E+03
23 -1.779386 3.250963 0.910850 0.3189078E+03
24 1.583379 -1.380972 2.935686 0.3189635E+03
25 0.850221 3.860288 0.610092 0.3189396E+03
26 -1.030427 5.279312 -0.970586 0.3196281E+03
27 2.543235 1.485371 -1.190492 0.3190283E+03
28 -3.888019 -1.319862 1.689469 0.3195469E+03
29 -0.018405 -3.080591 -1.974636 0.3195531E+03
30 -3.611424 0.895618 -3.215152 0.3195457E+03
31 -0.788939 0.802489 -3.101115 0.3191567E+03
32 2.138249 2.501081 3.370095 0.3191081E+03
33 1.301929 -3.337091 0.546277 0.3190991E+03
34 -2.246421 2.806883 -1.663341 0.3191658E+03
35 3.531570 0.431909 2.265889 0.3191406E+03
36 2.842036 0.220170 4.983936 0.3196381E+03
37 3.555552 2.756372 0.927260 0.3192684E+03
38 -1.215912 -2.392711 2.208762 0.3191264E+03
39 0.414938 3.079632 -2.070015 0.3191587E+03
40 0.781570 -4.072019 3.201761 0.3195631E+03
41 -0.107367 0.396913 0.730804 0.2439589E+04
42 -2.269369 4.046238 1.218946 0.4543502E+00
43 0.141091 0.634603 5.065744 0.4543505E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -0.865340 -1.626444 1.082436 0.2198785E-01 0.8122561E-01 0.7718555E-02 0.1464058E+01 -0.2320736E+01 0.1849256E-01 -0.1667872E-01 0.1813843E-02
52 0.509971 -0.089377 -0.956446 0.9302822E-02 0.3900841E-01 0.1165131E-02 0.7269080E+00 -0.1402584E+01 0.7682882E-02 -0.5613661E-02 0.2069221E-02
54 1.317965 1.130724 -0.222534 0.8719457E-02 0.3537604E-01 0.1003278E-02 0.7195367E+00 -0.1449582E+01 0.6956605E-02 -0.5069200E-02 0.1887405E-02
56 -0.110435 0.542173 2.617100 0.6857278E-02 0.3224342E-01 0.9720754E-03 0.5289627E+00 -0.1680976E+01 0.6084552E-02 -0.4108249E-02 0.1976303E-02
59 1.539292 -0.325240 0.417014 0.9005434E-02 0.3778280E-01 0.1177513E-02 0.7109298E+00 -0.1485061E+01 0.7416338E-02 -0.5386977E-02 0.2029362E-02
62 -0.879849 -2.383054 -0.604441 0.4317978E-02 0.1694760E-01 0.2182759E-03 0.4655565E+00 -0.1393954E+01 0.3153352E-02 -0.2069805E-02 0.1083547E-02
63 1.931836 -1.394633 1.215875 0.4896372E-02 0.1876065E-01 0.3504340E-03 0.5185883E+00 -0.1894826E+01 0.3532151E-02 -0.2374141E-02 0.1158010E-02
65 2.287707 1.871605 1.215404 0.1318137E-01 0.4578516E-01 0.2473077E-02 0.1107021E+01 -0.2584287E+01 0.9742741E-02 -0.8039193E-02 0.1703549E-02
66 0.840158 -0.684242 1.736518 0.9400400E-02 0.3777935E-01 0.1246467E-02 0.7637231E+00 -0.1561609E+01 0.7498765E-02 -0.5552692E-02 0.1946072E-02
67 1.519878 2.598108 -0.376879 0.4108405E-02 0.1673630E-01 0.2967160E-03 0.4339195E+00 -0.2246975E+01 0.3091975E-02 -0.1999875E-02 0.1092100E-02
69 2.224901 -0.954437 1.455091 0.5013914E-02 0.2053569E-01 0.4871657E-03 0.4928695E+00 -0.3791563E+01 0.3844341E-02 -0.2554759E-02 0.1289582E-02
71 2.198679 -0.069455 -1.120102 0.1071653E-01 0.5134786E-01 0.1859030E-02 0.6990599E+00 -0.1320441E+01 0.1005361E-01 -0.7270258E-02 0.2783354E-02
73 2.937353 1.829465 2.111121 0.1165289E-01 0.4966837E-01 0.1722693E-02 0.8309782E+00 -0.1309813E+01 0.9997783E-02 -0.7578475E-02 0.2419309E-02
78 -1.148459 -0.866959 0.701659 0.2998022E-01 0.1123019E+00 0.1283883E-01 0.1775350E+01 -0.1814703E+01 0.2702429E-01 -0.2597309E-01 0.1051193E-02
79 -0.511637 1.055348 -1.808532 0.2445300E-01 0.9746035E-01 0.1390300E-01 0.1456595E+01 -0.1046222E+02 0.2215840E-01 -0.1995171E-01 0.2206686E-02
80 -1.296582 1.809992 0.945537 0.6727309E-02 0.3065822E-01 0.1014024E-02 0.5388509E+00 -0.2172714E+01 0.5798045E-02 -0.3931536E-02 0.1866510E-02
82 -1.240472 2.085437 -1.066590 0.2286657E-01 0.8899251E-01 0.1108825E-01 0.1426466E+01 -0.5250206E+01 0.2012145E-01 -0.1799478E-01 0.2126676E-02
83 0.539520 2.262162 0.556211 0.7300955E-02 0.3073448E-01 0.7478276E-03 0.6160558E+00 -0.1436947E+01 0.5911337E-02 -0.4139053E-02 0.1772284E-02
95 -1.467096 0.239431 -0.136968 0.1345969E-01 0.5730181E-01 0.2991660E-02 0.9158761E+00 -0.1628009E+01 0.1173703E-01 -0.9148598E-02 0.2588428E-02
98 2.433296 0.717862 1.431140 0.2402070E-01 0.9297484E-01 0.1001978E-01 0.1482144E+01 -0.2255025E+01 0.2123756E-01 -0.1923141E-01 0.2006149E-02
107 1.691189 2.168980 1.815707 0.1758857E-01 0.6829272E-01 0.6371731E-02 0.1200300E+01 -0.8637313E+01 0.1479761E-01 -0.1252204E-01 0.2275570E-02
116 0.620287 -2.175573 0.696366 0.2638951E-01 0.1059959E+00 0.1479583E-01 0.1520698E+01 -0.3438134E+01 0.2438214E-01 -0.2226530E-01 0.2116834E-02
124 0.191529 1.979263 -1.413774 0.2999736E-01 0.1234776E+00 0.2043839E-01 0.1616206E+01 -0.3617257E+01 0.2889482E-01 -0.2692023E-01 0.1974584E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -3.204839 -1.363491 1.280122 0.2392617E+00 0.8510394E+00 0.3022674E+01 0.7466529E+01 0.1605051E-01 0.4066028E+00 -0.6004458E+00 -0.1938430E+00
46 -2.157165 3.870463 1.146199 0.3304659E+00 -0.1736250E+01 0.6173659E+01 -0.6269200E+01 0.3238185E-02 0.1641624E+00 -0.7623873E+00 -0.5982249E+00
47 -1.477979 3.188031 -1.153176 0.9395895E-01 0.3591010E+00 0.4143037E+00 0.3726434E+01 0.1163273E-02 0.1156071E+00 -0.1414390E+00 -0.2583185E-01
48 -1.259072 3.460799 0.192740 0.1445731E+00 0.5367014E+00 0.1058420E+01 0.5113204E+01 0.1403636E+00 0.2037946E+00 -0.2734138E+00 -0.6961921E-01
49 -0.860506 4.526083 -0.800535 0.2487932E+00 0.9027422E+00 0.3353836E+01 0.7512429E+01 0.5241100E-02 0.4330314E+00 -0.6403774E+00 -0.2073459E+00
50 0.323116 -1.879558 1.192454 0.3308435E-01 0.1307244E+00 0.3685082E-01 0.1797328E+01 0.1499116E+00 0.3157718E-01 -0.3047326E-01 0.1103924E-02
51 1.312160 -1.421674 -1.734298 0.1220413E+00 0.5035757E+00 0.8045468E+00 0.4108910E+01 0.1131794E-01 0.1701438E+00 -0.2143936E+00 -0.4424983E-01
55 0.403234 0.629444 1.014501 0.2044468E+00 0.7554080E+00 0.2435272E+01 0.6472404E+01 0.3623394E-01 0.3296224E+00 -0.4703928E+00 -0.1407704E+00
57 0.116237 1.017487 -2.748353 0.9465840E-01 0.3681339E+00 0.4284510E+00 0.3680210E+01 0.1196262E-01 0.1178061E+00 -0.1435787E+00 -0.2577259E-01
58 0.381466 1.240476 -1.434785 0.4632359E-01 0.1876704E+00 0.8696610E-01 0.2193921E+01 0.2399819E-01 0.4843399E-01 -0.4995038E-01 -0.1516387E-02
61 1.103824 -2.010387 2.559955 0.1584416E+00 0.6585898E+00 0.1397352E+01 0.4854155E+01 0.1586586E-01 0.2429690E+00 -0.3212906E+00 -0.7832156E-01
68 1.503328 3.703891 1.190284 0.1492284E+00 0.6356317E+00 0.1260966E+01 0.4551557E+01 0.1180119E-01 0.2264851E+00 -0.2940622E+00 -0.6757712E-01
70 2.164501 -1.094349 1.398304 0.5024577E-02 0.1995674E-01 0.5358440E-03 0.5089667E+00 0.3398695E+01 0.3749345E-02 -0.2509505E-02 0.1239840E-02
72 4.362162 0.625808 0.077931 0.2419316E+00 0.8493489E+00 0.3056663E+01 0.7621045E+01 0.4491518E-02 0.4112634E+00 -0.6101896E+00 -0.1989262E+00
74 2.937695 3.118081 1.353995 0.2009434E+00 0.7459160E+00 0.2152355E+01 0.6368633E+01 0.4449022E-01 0.3222554E+00 -0.4580317E+00 -0.1357764E+00
75 -2.264027 1.971921 -1.862201 0.1784269E+00 0.6731082E+00 0.1678711E+01 0.5789337E+01 0.5673731E-01 0.2745534E+00 -0.3808298E+00 -0.1062764E+00
76 -1.512612 1.800595 1.191216 0.6946085E-02 0.3001941E-01 0.1493284E-02 0.5804675E+00 0.7490652E+00 0.5729288E-02 -0.3953725E-02 0.1775563E-02
77 -1.142104 -1.200326 0.539355 0.3207937E-01 0.1206626E+00 0.3043931E-01 0.1849625E+01 0.3544671E+00 0.2940962E-01 -0.2865359E-01 0.7560258E-03
81 -0.521385 0.486369 2.840784 0.7609152E-02 0.3317501E-01 0.1953510E-02 0.6114521E+00 0.2729949E+00 0.6374374E-02 -0.4454995E-02 0.1919379E-02
84 0.134405 3.753041 0.039231 0.1268645E+00 0.5407295E+00 0.8979474E+00 0.4081940E+01 0.2479557E-01 0.1820893E+00 -0.2289962E+00 -0.4690693E-01
85 1.093516 0.602729 3.831136 0.1457049E+00 0.5585393E+00 0.1108089E+01 0.4977557E+01 0.1607396E+00 0.2089299E+00 -0.2782251E+00 -0.6929512E-01
86 1.557014 0.716294 2.426628 0.5348639E-01 0.2232278E+00 0.1286224E+00 0.2343889E+01 0.1689870E-01 0.5900551E-01 -0.6220408E-01 -0.3198563E-02
87 1.520062 1.397221 -3.229430 0.2442885E+00 0.8794563E+00 0.3184341E+01 0.7480038E+01 0.1692487E-02 0.4206747E+00 -0.6214853E+00 -0.2008106E+00
88 1.686390 2.187681 1.756643 0.1759221E-01 0.6844187E-01 0.6880859E-02 0.1198097E+01 0.6714360E+01 0.1482365E-01 -0.1253682E-01 0.2286823E-02
89 1.870886 1.351945 -1.755997 0.1507606E+00 0.6211596E+00 0.1251043E+01 0.4737577E+01 0.2299235E-01 0.2261429E+00 -0.2969959E+00 -0.7085301E-01
90 2.066179 -2.740487 -1.593614 0.2342124E+00 0.8603907E+00 0.2950069E+01 0.7127447E+01 0.2559051E-01 0.3989147E+00 -0.5827316E+00 -0.1838170E+00
92 -2.514823 0.376414 -1.384968 0.1535486E+00 0.6405713E+00 0.1304577E+01 0.4736476E+01 0.3401153E-01 0.2331807E+00 -0.3062185E+00 -0.7303783E-01
93 -1.214295 -2.908803 -1.001332 0.5961465E-02 0.2359363E-01 0.1057774E-02 0.5724534E+00 0.1638408E+00 0.4495032E-02 -0.3091657E-02 0.1403375E-02
94 -0.094383 3.328119 -1.370182 0.1471776E+00 0.5687616E+00 0.1124940E+01 0.4970721E+01 0.5776335E-01 0.2125917E+00 -0.2829930E+00 -0.7040132E-01
96 -1.305964 1.139266 -1.287462 0.3400663E-01 0.1393809E+00 0.4188799E-01 0.1764748E+01 0.2483993E-01 0.3347898E-01 -0.3211275E-01 0.1366235E-02
97 1.213400 0.251024 -2.298964 0.1503995E+00 0.6435512E+00 0.1287465E+01 0.4554500E+01 0.1840783E-01 0.2293858E+00 -0.2978837E+00 -0.6849797E-01
99 2.132225 -1.610050 -0.621922 0.4773296E-01 0.2002451E+00 0.1014129E+00 0.2161466E+01 0.1761886E-01 0.5140848E-01 -0.5275568E-01 -0.1347200E-02
100 3.150438 -0.214516 0.108888 0.2061496E+00 0.8241151E+00 0.2390348E+01 0.6015378E+01 0.2259281E-01 0.3439093E+00 -0.4817899E+00 -0.1378806E+00
101 -2.455938 -2.194555 0.314903 0.2323128E+00 0.8652325E+00 0.2929805E+01 0.6992012E+01 0.3144304E-01 0.3962769E+00 -0.5762457E+00 -0.1799688E+00
102 -1.852809 -0.521287 1.201993 0.8193995E-01 0.3178499E+00 0.3021254E+00 0.3351331E+01 0.2150631E-01 0.9735914E-01 -0.1152558E+00 -0.1789668E-01
103 -1.495720 0.913349 -2.620736 0.1760227E+00 0.6640217E+00 0.1632476E+01 0.5737361E+01 0.4807255E-01 0.2694091E+00 -0.3728128E+00 -0.1034037E+00
104 -0.623258 0.359258 1.084949 0.2096446E+00 0.7591338E+00 0.2492767E+01 0.6715849E+01 0.4867717E-01 0.3389485E+00 -0.4881135E+00 -0.1491650E+00
105 2.972511 1.079579 -0.463989 0.1212828E+00 0.4919310E+00 0.7728040E+00 0.4162691E+01 0.1655742E-01 0.1673117E+00 -0.2116407E+00 -0.4432895E-01
106 2.275319 0.807288 0.881729 0.2911039E-01 0.1131286E+00 0.2752598E-01 0.1677982E+01 0.1261172E+00 0.2676427E-01 -0.2524638E-01 0.1517892E-02
108 3.490338 1.742596 0.652050 0.7030403E-01 0.2875216E+00 0.2320004E+00 0.2870184E+01 0.3179432E-01 0.8230526E-01 -0.9273012E-01 -0.1042486E-01
109 -0.494933 2.426900 -0.546775 0.4393785E-01 0.1809212E+00 0.7883498E-01 0.2083795E+01 0.3430596E-01 0.4586198E-01 -0.4649366E-01 -0.6316792E-03
110 0.609239 -2.726832 -1.624399 0.2359159E+00 0.8675644E+00 0.2998108E+01 0.7154405E+01 0.1784532E-01 0.4032152E+00 -0.5895392E+00 -0.1863241E+00
111 0.740834 2.195171 -2.217026 0.1162218E+00 0.4502370E+00 0.6731760E+00 0.4236279E+01 0.3144159E-01 0.1545116E+00 -0.1964639E+00 -0.4195231E-01
112 2.563146 4.367916 2.101436 0.2420678E+00 0.8370061E+00 0.3027281E+01 0.7740686E+01 0.4611393E-02 0.4094594E+00 -0.6096673E+00 -0.2002079E+00
113 -2.557444 -0.772205 -0.011368 0.1135011E+00 0.4720927E+00 0.6846997E+00 0.3883761E+01 0.1850240E-01 0.1550778E+00 -0.1921323E+00 -0.3705458E-01
114 0.688299 -3.452029 2.710458 0.2412890E+00 0.8580881E+00 0.3063630E+01 0.7510066E+01 0.2141141E-02 0.4115271E+00 -0.6085322E+00 -0.1970051E+00
115 0.956092 -3.040294 1.289095 0.1682110E+00 0.6312322E+00 0.1468079E+01 0.5595615E+01 0.5212105E-01 0.2523775E+00 -0.3469470E+00 -0.9456949E-01
117 2.469859 0.338827 4.295756 0.2484054E+00 0.9239234E+00 0.3408339E+01 0.7321142E+01 0.2060101E-02 0.4358279E+00 -0.6406749E+00 -0.2048470E+00
118 3.488106 0.539568 1.350572 0.1338118E+00 0.5048005E+00 0.9014408E+00 0.4778781E+01 0.2242052E-01 0.1846472E+00 -0.2430943E+00 -0.5844709E-01
119 2.811532 0.455112 2.829585 0.1359652E+00 0.5497253E+00 0.9842455E+00 0.4506579E+01 0.6329610E-01 0.1948451E+00 -0.2522588E+00 -0.5741374E-01
120 -0.371968 -2.547205 2.161860 0.1769846E+00 0.6740339E+00 0.1655101E+01 0.5703709E+01 0.6359607E-01 0.2725262E+00 -0.3765439E+00 -0.1040177E+00
121 1.788755 -0.495762 3.196961 0.1141311E+00 0.4755438E+00 0.6967723E+00 0.3891309E+01 0.1829048E-01 0.1563610E+00 -0.1938360E+00 -0.3747501E-01
122 -3.007493 0.958562 -2.697619 0.2401367E+00 0.8532796E+00 0.3029129E+01 0.7492375E+01 0.4087648E-02 0.4085920E+00 -0.6038642E+00 -0.1952721E+00
123 -1.767491 -1.911015 1.527879 0.9228245E-01 0.3577678E+00 0.4074471E+00 0.3629753E+01 0.1229381E-01 0.1137367E+00 -0.1380314E+00 -0.2429472E-01
125 2.186510 2.978483 2.640371 0.1653609E+00 0.6436100E+00 0.1457275E+01 0.5333903E+01 0.4178149E-01 0.2503081E+00 -0.3397136E+00 -0.8940555E-01
126 -0.019223 -0.204854 0.535974 0.1918735E+00 0.6221569E+00 0.1858200E+01 0.7069767E+01 0.1930744E-01 0.2869638E+00 -0.4183884E+00 -0.1314246E+00
127 -0.205649 0.751438 0.215744 0.1983419E+00 0.6901181E+00 0.2185757E+01 0.6735667E+01 0.9539427E-02 0.3087033E+00 -0.4448770E+00 -0.1361737E+00
128 0.697987 -1.661573 -0.458082 0.5621885E-01 0.2353464E+00 0.1452569E+00 0.2415696E+01 0.1234487E-01 0.6291295E-01 -0.6698931E-01 -0.4076358E-02
129 2.090538 1.534576 3.406829 0.1070427E+00 0.4103417E+00 0.5559147E+00 0.4052561E+01 0.1003222E-01 0.1376792E+00 -0.1727730E+00 -0.3509380E-01
130 1.307407 -2.830285 -0.283719 0.1051412E+00 0.4062632E+00 0.5440147E+00 0.3972775E+01 0.2413044E-01 0.1349602E+00 -0.1683546E+00 -0.3339441E-01
131 0.165813 0.652765 4.847556 0.3308324E+00 -0.1748824E+01 0.6229622E+01 -0.6235632E+01 0.4500429E-02 0.1629053E+00 -0.7630167E+00 -0.6001114E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 1.394474 0.119158 -0.465919 0.4944712E-02 0.2010909E-01 0.1462439E-03 0.4918006E+00 -0.1631491E+00 0.3763585E-02 -0.2499896E-02 0.1263688E-02
60 1.333876 2.251895 -0.086845 0.3806659E-02 0.1549356E-01 0.1255029E-03 0.4127642E+00 -0.2347109E+00 0.2848726E-02 -0.1824062E-02 0.1024664E-02
64 1.743377 -0.878526 1.241448 0.4569377E-02 0.1875942E-01 0.1854563E-03 0.4621917E+00 -0.3828113E+00 0.3487838E-02 -0.2285822E-02 0.1202016E-02
91 2.530293 1.698383 1.842874 0.1039589E-01 0.4191371E-01 0.6498329E-03 0.8141290E+00 -0.3520126E+00 0.8407417E-02 -0.6336407E-02 0.2071011E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 50 1 13 2.543196 2.544242 29
2 61 1 24 1.861823 1.862089 27
3 115 1 33 1.853507 1.854029 23
4 120 1 39 1.831201 1.831740 22
5 114 1 41 1.714685 1.714697 21
6 101 2 5 1.729712 1.729823 21
7 93 2 29 3.109918 3.117733 33
8 109 3 15 2.404516 2.405883 27
9 48 3 23 1.924316 1.925046 25
10 84 3 25 1.948811 1.949049 23
11 49 3 26 1.702320 1.702334 23
12 47 3 34 2.088316 2.089321 25
13 94 3 40 1.910641 1.911621 26
14 106 4 16 2.593580 2.594365 29
15 72 4 21 1.714541 1.714565 21
16 100 4 22 1.768336 1.768560 21
17 105 4 27 1.974679 1.975175 25
18 118 4 35 1.948023 1.948618 23
19 108 4 38 2.199254 2.200600 26
20 77 5 13 2.577632 2.580785 31
21 102 5 14 2.158094 2.159772 25
22 113 5 18 1.994804 1.995338 23
23 45 5 28 1.718318 1.718376 21
24 123 5 39 2.090473 2.091428 25
25 87 6 8 1.710250 1.710266 21
26 58 6 15 2.386867 2.388177 27
27 97 6 20 1.884218 1.884762 26
28 89 6 27 1.886699 1.887358 27
29 57 6 31 2.083879 2.084959 25
30 111 6 40 2.005479 2.006254 23
31 112 7 9 1.714130 1.714153 21
32 88 7 16 2.820343 2.837898 31
33 68 7 25 1.883704 1.883902 25
34 125 7 32 1.857281 1.857834 23
35 74 7 38 1.783348 1.783596 21
36 86 10 16 2.318967 2.320318 27
37 85 10 17 1.918747 1.919486 23
38 121 10 24 1.993158 1.993539 23
39 129 10 32 2.033759 2.034652 24
40 119 10 35 1.938148 1.939138 23
41 117 10 37 1.702421 1.702431 23
42 128 11 13 2.289638 2.291276 27
43 90 11 19 1.726315 1.726349 23
44 51 11 20 1.968122 1.968693 23
45 99 11 22 2.351102 2.351593 27
46 110 11 29 1.723135 1.723162 22
47 130 11 33 2.039421 2.040389 25
48 96 12 15 2.518651 2.519537 29
49 92 12 18 1.875034 1.875308 26
50 122 12 30 1.716556 1.716571 21
51 103 12 31 1.835440 1.835815 23
52 75 12 34 1.829875 1.830299 25
53 126 13 36 1.582462 1.582754 21
54 81 14 17 2.989142 2.994122 33
55 76 14 23 3.053695 3.064236 33
56 104 14 36 1.547210 1.547321 21
57 127 15 36 1.566085 1.566114 23
58 55 16 36 1.550317 1.550426 21
59 131 17 43 0.983361 0.983647 20
60 70 22 24 3.307174 3.320030 35
61 46 23 42 0.983600 0.983891 19

Timing

Factor
Cpu 84874.22
System 4389.60
Elapsed 92654.37


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