GENERAL INFO

Title: /PMo P01Mo09O31-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115003
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo9O31P
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -3
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.03
Elapsed 1.35

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.73
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -260.5373 eV
Kinetic Energy 319.6708 eV
Coulomb (Steric+OrbInt) Energy -130.7519 eV
XC Energy -260.7842 eV
Solvation -11.4862 eV
Total Bonding Energy -343.8889 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000071303
Orthogonalized Fragments: 0.00046664232599
SCF: 0.00017193908137

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
0.26139795 -0.13598410 -13.60624052 13.60943061

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.48658493 -0.03987624 0.12690520 -6.21029301 -0.09933110 12.69687794

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.907079 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.602 39.623 189.711 276.935
Internal Energy (kcal.mol-1): 0.889 0.889 96.704 98.481
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 168.432 174.394
G (kJ.mol-1 // kcal.mol-1) -33111.2 // -7913.8

QTAIM

Geometry in the CP search

Atom x y z
Mo -0.869582 -3.615243 0.501132
Mo 0.969803 3.157430 -0.386685
Mo -2.162574 0.217199 2.992092
Mo 2.278056 -2.428266 -0.352691
Mo 1.271416 1.776323 2.994047
Mo -2.687685 2.558011 0.522515
Mo -3.246220 -0.755452 -0.355143
Mo 0.891476 -1.974590 2.983415
Mo 3.581419 1.050851 0.526661
O 3.595376 -3.547578 -0.260299
O 1.771736 2.343219 4.548370
O -3.634352 3.985547 0.331034
O 0.457081 -1.391778 0.580853
O -0.018250 0.004192 -1.549200
O 0.968872 1.097283 0.579440
O -1.445152 0.294304 0.587239
O -2.942430 -0.757832 -2.055638
O 3.188758 -0.718149 0.087326
O 1.116839 -2.703174 4.534286
O 1.526113 -0.267349 3.205669
O -2.903142 0.372025 4.546105
O -0.997435 -1.189079 3.200244
O 0.795124 2.899666 -2.084495
O -2.209501 -2.393009 0.046535
O -0.963601 3.095669 0.043614
O 1.282308 4.856622 -0.269040
O -0.525600 1.452710 3.209557
O 2.133725 -2.110825 -2.044700
O 2.154331 -2.734022 1.943526
O 5.290364 1.171927 0.344345
O 3.269882 1.396040 2.267163
O -3.657393 1.260802 -0.369380
O -0.443069 -3.525380 2.246401
O 2.919033 2.509927 -0.398054
O -3.452037 -0.496588 1.956760
O -4.872603 -1.338500 -0.238743
O -2.823667 2.144681 2.270206
O 0.741384 -3.786776 -0.393496
O 1.284497 3.240581 1.952490
O -1.624858 -5.151415 0.302380
P -0.008445 -0.000002 -0.058380

Total CPs

Type CP Number
3,-3 41
3,+1 20
3,-1 58
3,+3 2

CP type: (3,-3) Atom

CP # x y z rho
1 -0.869582 -3.615243 0.501132 0.1240652E+06
2 0.969803 3.157430 -0.386685 0.1240645E+06
3 -2.162574 0.217199 2.992092 0.1240647E+06
4 2.278056 -2.428266 -0.352691 0.1240645E+06
5 1.271416 1.776323 2.994047 0.1240647E+06
6 -2.687685 2.558011 0.522515 0.1240652E+06
7 -3.246220 -0.755452 -0.355143 0.1240645E+06
8 0.891476 -1.974590 2.983415 0.1240647E+06
9 3.581419 1.050851 0.526661 0.1240652E+06
10 3.595376 -3.547578 -0.260299 0.3194928E+03
11 1.771736 2.343219 4.548370 0.3194747E+03
12 -3.634352 3.985547 0.331034 0.3195015E+03
13 0.457081 -1.391778 0.580853 0.3188214E+03
14 -0.018250 0.004192 -1.549200 0.3190360E+03
15 0.968872 1.097283 0.579440 0.3188251E+03
16 -1.445152 0.294304 0.587239 0.3188222E+03
17 -2.942430 -0.757832 -2.055638 0.3195258E+03
18 3.188758 -0.718149 0.087326 0.3189177E+03
19 1.116839 -2.703174 4.534286 0.3194765E+03
20 1.526113 -0.267349 3.205669 0.3190476E+03
21 -2.903142 0.372025 4.546105 0.3194760E+03
22 -0.997435 -1.189079 3.200244 0.3190404E+03
23 0.795124 2.899666 -2.084495 0.3195282E+03
24 -2.209501 -2.393009 0.046535 0.3189143E+03
25 -0.963601 3.095669 0.043614 0.3189160E+03
26 1.282308 4.856622 -0.269040 0.3194923E+03
27 -0.525600 1.452710 3.209557 0.3190414E+03
28 2.133725 -2.110825 -2.044700 0.3195270E+03
29 2.154331 -2.734022 1.943526 0.3192391E+03
30 5.290364 1.171927 0.344345 0.3195019E+03
31 3.269882 1.396040 2.267163 0.3192003E+03
32 -3.657393 1.260802 -0.369380 0.3190980E+03
33 -0.443069 -3.525380 2.246401 0.3192136E+03
34 2.919033 2.509927 -0.398054 0.3190929E+03
35 -3.452037 -0.496588 1.956760 0.3192488E+03
36 -4.872603 -1.338500 -0.238743 0.3194915E+03
37 -2.823667 2.144681 2.270206 0.3192066E+03
38 0.741384 -3.786776 -0.393496 0.3190937E+03
39 1.284497 3.240581 1.952490 0.3192612E+03
40 -1.624858 -5.151415 0.302380 0.3195015E+03
41 -0.008445 -0.000002 -0.058380 0.2439628E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -0.583324 1.625664 0.218365 0.1028357E-01 0.4432109E-01 0.1612236E-02 0.7560939E+00 -0.1470595E+01 0.8783137E-02 -0.6486000E-02 0.2297137E-02
43 -2.111465 1.105279 1.508245 0.1785983E-01 0.6331323E-01 0.4852203E-02 0.1328151E+01 -0.2567484E+01 0.1405593E-01 -0.1228356E-01 0.1772372E-02
47 2.171387 -0.574551 1.559256 0.3636645E-02 0.1474280E-01 0.1835141E-03 0.4019771E+00 -0.1272482E+01 0.2704062E-02 -0.1722423E-02 0.9816391E-03
48 -1.133292 -1.315475 0.221268 0.1011408E-01 0.4348903E-01 0.1550504E-02 0.7495096E+00 -0.1469559E+01 0.8606314E-02 -0.6340372E-02 0.2265942E-02
50 0.000330 -0.002186 3.163691 0.1077791E-01 0.5139385E-01 0.1778146E-02 0.7051142E+00 -0.1251447E+01 0.1007558E-01 -0.7302698E-02 0.2772882E-02
54 0.446392 1.526552 -1.236416 0.7935484E-02 0.2916715E-01 0.9496265E-03 0.7458902E+00 -0.2268722E+01 0.5767670E-02 -0.4243553E-02 0.1524117E-02
55 -0.645146 -0.754888 1.660252 0.7454243E-02 0.3082348E-01 0.7180394E-03 0.6359222E+00 -0.1388804E+01 0.5953970E-02 -0.4202069E-02 0.1751901E-02
59 -0.335007 0.932639 1.663974 0.7350457E-02 0.3030782E-01 0.6951191E-03 0.6318040E+00 -0.1390066E+01 0.5849162E-02 -0.4121369E-02 0.1727793E-02
60 2.016604 1.278676 1.491831 0.1728460E-01 0.6139775E-01 0.4617463E-02 0.1296859E+01 -0.2680387E+01 0.1355064E-01 -0.1175183E-01 0.1798803E-02
62 0.971787 -0.173929 1.661683 0.7334630E-02 0.3025818E-01 0.6924830E-03 0.6305711E+00 -0.1389438E+01 0.5838028E-02 -0.4111510E-02 0.1726518E-02
65 -1.569324 -0.367494 -1.225035 0.7770052E-02 0.2868870E-01 0.9143962E-03 0.7321648E+00 -0.2247030E+01 0.5656653E-02 -0.4141130E-02 0.1515523E-02
66 2.167682 1.509923 0.251070 0.2440230E-01 0.9458221E-01 0.1084192E-01 0.1495736E+01 -0.2534785E+01 0.2165829E-01 -0.1967102E-01 0.1987266E-02
74 1.090743 -1.147521 -1.213752 0.7753526E-02 0.2883800E-01 0.9106461E-03 0.7257941E+00 -0.2166293E+01 0.5678435E-02 -0.4147371E-02 0.1531064E-02
80 1.078813 2.351153 0.965865 0.2445400E-01 0.9454699E-01 0.1052301E-01 0.1501581E+01 -0.2287851E+01 0.2167324E-01 -0.1970974E-01 0.1963502E-02
81 1.708867 -0.319801 0.242067 0.9828369E-02 0.4223159E-01 0.1453258E-02 0.7358312E+00 -0.1463368E+01 0.8333403E-02 -0.6108909E-02 0.2224494E-02
85 1.481452 -2.104202 0.971015 0.2508304E-01 0.9744392E-01 0.1133379E-01 0.1519936E+01 -0.2361688E+01 0.2241184E-01 -0.2046270E-01 0.1949137E-02
88 -2.579796 -0.236199 0.972359 0.2497350E-01 0.9684799E-01 0.1104450E-01 0.1518174E+01 -0.2288542E+01 0.2226767E-01 -0.2032334E-01 0.1944329E-02
92 0.095984 -2.379670 1.498683 0.1775529E-01 0.6322836E-01 0.4858706E-02 0.1316985E+01 -0.2606811E+01 0.1400768E-01 -0.1220826E-01 0.1799414E-02
99 0.268606 -2.633601 0.228157 0.2483487E-01 0.9644257E-01 0.1155580E-01 0.1510478E+01 -0.2718898E+01 0.2214353E-01 -0.2017641E-01 0.1967116E-02
103 -2.423968 1.079173 0.240052 0.2512554E-01 0.9773850E-01 0.1193455E-01 0.1519637E+01 -0.2765274E+01 0.2247838E-01 -0.2052213E-01 0.1956248E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -2.690592 -1.608641 -0.138455 0.1171665E+00 0.4972311E+00 0.7561406E+00 0.3888012E+01 0.2101340E-01 0.1634235E+00 -0.2025393E+00 -0.3911575E-01
45 -3.083120 -0.754880 -1.264612 0.2330395E+00 0.8735185E+00 0.2969214E+01 0.6961831E+01 0.1709753E-01 0.3989734E+00 -0.5795672E+00 -0.1805938E+00
46 -3.333484 -0.611988 0.846247 0.5232663E-01 0.2064351E+00 0.1144544E+00 0.2443624E+01 0.2183964E-01 0.5542458E-01 -0.5924039E-01 -0.3815811E-02
49 -1.572218 -2.960389 0.261029 0.1549783E+00 0.6531765E+00 0.1351119E+01 0.4717377E+01 0.1926350E-01 0.2372494E+00 -0.3112047E+00 -0.7395528E-01
51 -0.195567 -2.466638 0.519817 0.2932770E-01 0.1152229E+00 0.2772035E-01 0.1668032E+01 0.1428056E+00 0.2721195E-01 -0.2561819E-01 0.1593761E-02
52 -0.045125 3.111777 -0.155019 0.1165370E+00 0.4937034E+00 0.7461638E+00 0.3880788E+01 0.2102729E-01 0.1621155E+00 -0.2008052E+00 -0.3868965E-01
53 0.402959 1.487746 -1.595134 0.8203641E-02 0.3101742E-01 0.1632772E-02 0.7413421E+00 0.9709648E+00 0.6127674E-02 -0.4500994E-02 0.1626680E-02
56 0.383742 0.441807 0.200850 0.1838589E+00 0.5451407E+00 0.1568934E+01 0.7514708E+01 0.2142340E-01 0.2615474E+00 -0.3868095E+00 -0.1252622E+00
58 1.080715 -1.082593 -1.591105 0.8069123E-02 0.3069677E-01 0.1613624E-02 0.7287261E+00 0.8643069E+00 0.6048192E-02 -0.4422192E-02 0.1626000E-02
61 1.105623 1.418202 1.753171 0.3338528E-01 0.1333820E+00 0.3912043E-01 0.1788303E+01 0.1527283E+00 0.3216897E-01 -0.3099244E-01 0.1176522E-02
63 1.399308 0.703373 3.094386 0.9520090E-01 0.3972078E+00 0.4662742E+00 0.3443477E+01 0.2757871E-01 0.1231920E+00 -0.1470820E+00 -0.2389001E-01
64 0.949305 2.085136 0.099373 0.6177000E-01 0.2331377E+00 0.1577283E+00 0.2852966E+01 0.2720183E-01 0.6657020E-01 -0.7485597E-01 -0.8285775E-02
67 2.301494 1.567782 2.593160 0.7747378E-01 0.3082220E+00 0.2811635E+00 0.3147803E+01 0.2060817E-01 0.9179625E-01 -0.1065370E+00 -0.1474075E-01
68 0.319464 1.587234 3.099164 0.1700376E+00 0.6923423E+00 0.1608810E+01 0.5194381E+01 0.2895113E-01 0.2652358E+00 -0.3573860E+00 -0.9215022E-01
69 2.238142 1.069088 0.529395 0.2787117E-01 0.1092471E+00 0.2428574E-01 0.1616077E+01 0.1838277E+00 0.2556417E-01 -0.2381657E-01 0.1747604E-02
70 3.363397 0.116172 0.293768 0.1569922E+00 0.6615501E+00 0.1388056E+01 0.4758979E+01 0.1994376E-01 0.2414377E+00 -0.3174878E+00 -0.7605012E-01
71 4.495865 1.115567 0.428875 0.2361083E+00 0.8384279E+00 0.2919350E+01 0.7413094E+01 0.3406493E-02 0.3987107E+00 -0.5878144E+00 -0.1891037E+00
72 -1.516243 -0.384295 -1.584407 0.8035766E-02 0.3039182E-01 0.1567627E-02 0.7309738E+00 0.9533453E+00 0.5990955E-02 -0.4383954E-02 0.1607001E-02
73 -3.190263 1.858421 0.054001 0.1701237E+00 0.6442868E+00 0.1520133E+01 0.5586528E+01 0.5270319E-01 0.2573531E+00 -0.3536344E+00 -0.9628137E-01
75 -1.771439 2.832753 0.269510 0.1555102E+00 0.6553337E+00 0.1360687E+01 0.4728776E+01 0.1888004E-01 0.2383442E+00 -0.3128550E+00 -0.7451078E-01
76 2.196176 -2.574345 0.841366 0.5430960E-01 0.2149005E+00 0.1250147E+00 0.2497488E+01 0.1775781E-01 0.5817972E-01 -0.6263432E-01 -0.4454600E-02
77 -2.039668 1.398707 0.534125 0.2983399E-01 0.1172857E+00 0.2889887E-01 0.1686115E+01 0.1372901E+00 0.2778749E-01 -0.2625357E-01 0.1533924E-02
78 -1.299699 0.860951 3.095204 0.9708893E-01 0.4056151E+00 0.4876384E+00 0.3484298E+01 0.2724073E-01 0.1264893E+00 -0.1515749E+00 -0.2508557E-01
79 1.131443 3.178938 0.828086 0.4915141E-01 0.1930604E+00 0.9872090E-01 0.2354037E+01 0.2956099E-01 0.5111304E-01 -0.5396098E-01 -0.2847941E-02
83 3.214381 1.820147 0.041047 0.1695013E+00 0.6436644E+00 0.1511144E+01 0.5557877E+01 0.5090524E-01 0.2563360E+00 -0.3517560E+00 -0.9541993E-01
84 -0.097877 -1.556604 3.086212 0.9832188E-01 0.4108215E+00 0.5018067E+00 0.3513260E+01 0.2606870E-01 0.1286087E+00 -0.1545120E+00 -0.2590333E-01
86 -4.117314 -1.065760 -0.289144 0.2312295E+00 0.8438140E+00 0.2863139E+01 0.7113856E+01 0.2893048E-01 0.3907511E+00 -0.5705488E+00 -0.1797976E+00
87 -2.299185 -0.226949 0.118152 0.5993631E-01 0.2266899E+00 0.1475975E+00 0.2790386E+01 0.2730060E-01 0.6413799E-01 -0.7160352E-01 -0.7465524E-02
89 -1.779038 0.253439 1.756370 0.3463484E-01 0.1386301E+00 0.4276452E-01 0.1829269E+01 0.1387148E+00 0.3367134E-01 -0.3268515E-01 0.9861862E-03
90 -2.841657 -0.156247 2.426568 0.1946791E+00 0.7113309E+00 0.1970992E+01 0.6334911E+01 0.5248511E-01 0.3063142E+00 -0.4347957E+00 -0.1284815E+00
91 -2.559510 0.300819 3.822856 0.2330627E+00 0.8315853E+00 0.2850600E+01 0.7314104E+01 0.6361476E-02 0.3920268E+00 -0.5761572E+00 -0.1841304E+00
93 -1.529841 -0.518909 3.093433 0.1702418E+00 0.6936043E+00 0.1615191E+01 0.5195311E+01 0.2899363E-01 0.2657461E+00 -0.3580912E+00 -0.9234506E-01
94 -0.585953 0.117786 0.204287 0.1836464E+00 0.5438159E+00 0.1564382E+01 0.7518511E+01 0.1902798E-01 0.2609979E+00 -0.3860418E+00 -0.1250439E+00
95 1.138931 4.066581 -0.319802 0.2312278E+00 0.8437929E+00 0.2863257E+01 0.7113947E+01 0.3011176E-01 0.3907446E+00 -0.5705409E+00 -0.1797963E+00
96 2.981934 -3.028745 -0.299753 0.2315071E+00 0.8464188E+00 0.2875476E+01 0.7106161E+01 0.2848715E-01 0.3916860E+00 -0.5717673E+00 -0.1800813E+00
97 0.193925 -2.767374 2.576922 0.7488050E-01 0.2969847E+00 0.2593568E+00 0.3086695E+01 0.1906496E-01 0.8769333E-01 -0.1011405E+00 -0.1344716E-01
98 -3.439945 0.303388 -0.344720 0.1006262E+00 0.3882225E+00 0.4926918E+00 0.3864126E+01 0.2278212E-01 0.1272096E+00 -0.1573636E+00 -0.3015398E-01
100 1.280366 2.546793 2.425616 0.1968028E+00 0.7171949E+00 0.2013971E+01 0.6397763E+01 0.5229614E-01 0.3107176E+00 -0.4421364E+00 -0.1314189E+00
101 0.877336 3.018369 -1.294855 0.2338457E+00 0.8724747E+00 0.2981605E+01 0.7010396E+01 0.1738637E-01 0.4002622E+00 -0.5824057E+00 -0.1821435E+00
102 1.982756 2.798505 -0.374515 0.1014413E+00 0.3927895E+00 0.5033612E+00 0.3870895E+01 0.2336225E-01 0.1288169E+00 -0.1594364E+00 -0.3061950E-01
104 1.554122 -2.375665 2.415384 0.1934396E+00 0.7070727E+00 0.1944565E+01 0.6305578E+01 0.5211902E-01 0.3036164E+00 -0.4304646E+00 -0.1268482E+00
105 1.341272 -1.871297 0.116035 0.5902774E-01 0.2239255E+00 0.1430299E+00 0.2753826E+01 0.2615528E-01 0.6301475E-01 -0.7004813E-01 -0.7033372E-02
106 -1.273728 -4.437126 0.394553 0.2358293E+00 0.8402712E+00 0.2919197E+01 0.7382272E+01 0.3100913E-02 0.3985081E+00 -0.5869485E+00 -0.1884403E+00
107 -0.012411 0.001626 -0.668567 0.2331546E+00 0.1098677E+01 0.3862046E+01 0.5539663E+01 0.5663309E-03 0.4367085E+00 -0.5987479E+00 -0.1620394E+00
108 1.459786 -3.123200 -0.356023 0.1021457E+00 0.3947066E+00 0.5103037E+00 0.3896778E+01 0.2288425E-01 0.1298713E+00 -0.1610659E+00 -0.3119463E-01
109 1.540050 2.079918 3.825052 0.2330504E+00 0.8299100E+00 0.2846389E+01 0.7328220E+01 0.6880740E-02 0.3917251E+00 -0.5759728E+00 -0.1842476E+00
110 2.744820 -1.524308 -0.116487 0.1149836E+00 0.4874824E+00 0.7255871E+00 0.3843385E+01 0.2241014E-01 0.1593130E+00 -0.1967554E+00 -0.3744240E-01
111 3.403638 1.236266 1.450175 0.1921245E+00 0.7116227E+00 0.1944202E+01 0.6194429E+01 0.5460543E-01 0.3022744E+00 -0.4266432E+00 -0.1243688E+00
112 -3.194092 3.321802 0.419803 0.2356403E+00 0.8406224E+00 0.2916447E+01 0.7369331E+01 0.3343091E-02 0.3982214E+00 -0.5862873E+00 -0.1880658E+00
113 0.663557 -1.659838 1.749203 0.3467729E-01 0.1386298E+00 0.4290503E-01 0.1833011E+01 0.1382669E+00 0.3369289E-01 -0.3272832E-01 0.9645696E-03
114 -0.011251 -3.690318 0.031404 0.1692551E+00 0.6428624E+00 0.1507139E+01 0.5551346E+01 0.5147762E-01 0.2558417E+00 -0.3509678E+00 -0.9512610E-01
115 -0.635136 -3.558230 1.427642 0.1936299E+00 0.7145784E+00 0.1972412E+01 0.6249578E+01 0.5469097E-01 0.3051720E+00 -0.4316993E+00 -0.1265274E+00
116 2.199060 -2.258492 -1.257500 0.2329218E+00 0.8757641E+00 0.2972123E+01 0.6938139E+01 0.1725660E-01 0.3991346E+00 -0.5793281E+00 -0.1801935E+00
117 -2.493079 1.216374 2.593335 0.7732010E-01 0.3066541E+00 0.2788222E+00 0.3153443E+01 0.2010705E-01 0.9140137E-01 -0.1061392E+00 -0.1473784E-01
118 -2.755710 2.326841 1.450118 0.1925306E+00 0.7115713E+00 0.1951270E+01 0.6216718E+01 0.5487776E-01 0.3029135E+00 -0.4279341E+00 -0.1250206E+00
119 1.212518 -1.061069 3.092403 0.1717166E+00 0.6988081E+00 0.1641776E+01 0.5231294E+01 0.2925850E-01 0.2687876E+00 -0.3628732E+00 -0.9408561E-01
120 0.179211 -0.559357 0.201640 0.1842415E+00 0.5495216E+00 0.1586386E+01 0.7480679E+01 0.1861856E-01 0.2628700E+00 -0.3883597E+00 -0.1254896E+00
121 1.011695 -2.365450 3.812487 0.2331466E+00 0.8319071E+00 0.2853073E+01 0.7315661E+01 0.5926315E-02 0.3922325E+00 -0.5764882E+00 -0.1842557E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 0.001232 0.004564 1.978829 0.3985394E-02 0.1620777E-01 0.9300261E-04 0.4259336E+00 -0.1493729E-01 0.2988938E-02 -0.1925934E-02 0.1063004E-02
82 2.055000 -0.494214 1.488981 0.3628836E-02 0.1477165E-01 0.1493993E-03 0.3997575E+00 -0.7494581E+00 0.2707986E-02 -0.1723060E-02 0.9849257E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 51 1 13 2.590402 2.591692 29
2 49 1 24 1.869732 1.869937 23
3 115 1 33 1.798875 1.799241 23
4 114 1 39 1.850674 1.851167 23
5 106 1 41 1.723302 1.723323 22
6 96 2 5 1.731106 1.731158 23
7 64 3 15 2.275435 2.276615 28
8 101 3 23 1.726127 1.726157 22
9 52 3 25 1.981672 1.982039 26
10 95 3 26 1.731691 1.731750 24
11 102 3 34 2.053992 2.054974 25
12 79 3 40 2.361712 2.362320 28
13 89 4 16 2.510768 2.511639 29
14 91 4 21 1.728401 1.728420 21
15 93 4 22 1.838069 1.838607 22
16 78 4 27 2.062393 2.062868 27
17 90 4 35 1.801144 1.801632 22
18 117 4 38 2.161793 2.162820 25
19 105 5 13 2.293853 2.295087 27
20 110 5 18 1.986830 1.987165 23
21 116 5 28 1.727568 1.727595 21
22 76 5 29 2.319786 2.320393 27
23 108 5 39 2.051481 2.052460 25
24 109 6 8 1.728471 1.728490 21
25 61 6 15 2.526451 2.527288 29
26 63 6 20 2.070325 2.070799 28
27 68 6 27 1.838596 1.839129 22
28 67 6 31 2.160287 2.161304 25
29 100 6 40 1.796959 1.797406 24
30 112 7 9 1.723572 1.723593 26
31 77 7 16 2.583109 2.584359 29
32 75 7 25 1.868392 1.868600 25
33 73 7 32 1.848935 1.849434 25
34 118 7 38 1.801043 1.801414 24
35 87 10 16 2.287776 2.288982 27
36 45 10 17 1.727420 1.727456 22
37 44 10 24 1.979324 1.979667 23
38 98 10 32 2.057802 2.058794 25
39 46 10 35 2.335437 2.336044 27
40 86 10 37 1.731650 1.731707 24
41 113 11 13 2.510114 2.511007 29
42 121 11 19 1.728243 1.728259 21
43 119 11 20 1.834893 1.835417 22
44 84 11 22 2.057189 2.057665 25
45 104 11 29 1.803583 1.804087 24
46 97 11 33 2.174662 2.175710 25
47 69 12 15 2.613492 2.614714 29
48 70 12 18 1.864553 1.864755 25
49 71 12 30 1.722902 1.722927 27
50 111 12 31 1.801543 1.801922 23
51 83 12 34 1.850070 1.850561 24
52 120 13 36 1.600742 1.600756 21
53 72 14 17 3.063982 3.105852 33
54 53 14 23 3.054814 3.098304 33
55 58 14 28 3.057747 3.095348 33
56 107 14 36 1.490858 1.490859 20
57 56 15 36 1.601873 1.601888 25
58 94 16 36 1.602363 1.602378 21

Timing

Factor
Cpu 23786.93
System 329.35
Elapsed 24616.74


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