GENERAL INFO

Title: /PMo P01Mo09O34-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114993
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo9O34P
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(3V)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -9
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 0.58
System 0.04
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -259.9496 eV
Kinetic Energy 340.6213 eV
Coulomb (Steric+OrbInt) Energy -45.8263 eV
XC Energy -319.0556 eV
Solvation -101.5960 eV
Total Bonding Energy -385.8061 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000074670
Orthogonalized Fragments: 0.00040650173303
SCF: 0.00016057519705

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
0.00000000 0.00000000 -31.03261296 31.03261296

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.67253422 -0.00000000 -0.00000000 -38.67253422 0.00000000 77.34506843

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.023348 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.701 39.827 203.422 290.950
Internal Energy (kcal.mol-1): 0.889 0.889 101.668 103.445
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 183.885 189.847
G (kJ.mol-1 // kcal.mol-1) -37152.3 // -8879.6

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.076381 -3.589085 -0.069642
Mo 0.076381 3.589085 -0.069642
Mo -2.199718 0.000000 2.932818
Mo 3.070048 -1.860691 -0.069642
Mo 1.099859 1.905012 2.932818
Mo -3.146429 1.728394 -0.069642
Mo -3.146429 -1.728394 -0.069642
Mo 1.099859 -1.905012 2.932818
Mo 3.070048 1.860691 -0.069642
O 4.708871 -2.519091 0.081215
O 1.460014 2.528818 4.551710
O -4.536032 2.818457 0.081215
O 0.741882 -1.284977 0.341770
O 0.000000 0.000000 -1.786345
O 0.741882 1.284977 0.341770
O -1.483763 0.000000 0.341770
O -2.833670 -1.725534 -1.805435
O 3.385246 0.000000 0.374242
O -2.833670 1.725534 -1.805435
O 1.502001 0.000000 3.163466
O 2.911192 1.591263 -1.805435
O -0.751001 -1.300771 3.163466
O -0.077522 3.316798 -1.805435
O -1.692623 -2.931709 0.374242
O -1.692623 2.931709 0.374242
O -0.077522 -3.316798 -1.805435
O -0.751001 1.300771 3.163466
O 2.911192 -1.591263 -1.805435
O 2.744093 -2.072922 2.048573
O 4.708871 2.519091 0.081215
O 2.744093 2.072922 2.048573
O -4.087561 0.000000 -0.086734
O 0.423157 -3.412915 2.048573
O 2.043781 3.539932 -0.086734
O -3.167250 -1.339993 2.048573
O -4.536032 -2.818457 0.081215
O -3.167250 1.339993 2.048573
O 2.043781 -3.539932 -0.086734
O 0.423157 3.412915 2.048573
O -0.172839 -5.337548 0.081215
O 1.460014 -2.528818 4.551710
O -0.172839 5.337548 0.081215
O -2.920027 0.000000 4.551710
P 0.000000 0.000000 -0.285372

Total CPs

Type CP Number
3,-3 44
3,+1 28
3,-1 61
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.076381 -3.589085 -0.069642 0.1240650E+06
2 0.076381 3.589085 -0.069642 0.1240650E+06
3 -2.199718 0.000000 2.932818 0.1240652E+06
4 3.070048 -1.860691 -0.069642 0.1240650E+06
5 1.099859 1.905012 2.932818 0.1240652E+06
6 -3.146429 1.728394 -0.069642 0.1240650E+06
7 -3.146429 -1.728394 -0.069642 0.1240650E+06
8 1.099859 -1.905012 2.932818 0.1240652E+06
9 3.070048 1.860691 -0.069642 0.1240650E+06
10 4.708871 -2.519091 0.081215 0.3192695E+03
11 1.460014 2.528818 4.551710 0.3192472E+03
12 -4.536032 2.818457 0.081215 0.3192695E+03
13 0.741882 -1.284977 0.341770 0.3188208E+03
14 0.000000 0.000000 -1.786345 0.3188923E+03
15 0.741882 1.284977 0.341770 0.3188208E+03
16 -1.483763 0.000000 0.341770 0.3188208E+03
17 -2.833670 -1.725534 -1.805435 0.3193479E+03
18 3.385246 0.000000 0.374242 0.3189621E+03
19 -2.833670 1.725534 -1.805435 0.3193479E+03
20 1.502001 0.000000 3.163466 0.3189887E+03
21 2.911192 1.591263 -1.805435 0.3193479E+03
22 -0.751001 -1.300771 3.163466 0.3189887E+03
23 -0.077522 3.316798 -1.805435 0.3193479E+03
24 -1.692623 -2.931709 0.374242 0.3189621E+03
25 -1.692623 2.931709 0.374242 0.3189621E+03
26 -0.077522 -3.316798 -1.805435 0.3193479E+03
27 -0.751001 1.300771 3.163466 0.3189887E+03
28 2.911192 -1.591263 -1.805435 0.3193479E+03
29 2.744093 -2.072922 2.048573 0.3190743E+03
30 4.708871 2.519091 0.081215 0.3192694E+03
31 2.744093 2.072922 2.048573 0.3190743E+03
32 -4.087561 0.000000 -0.086734 0.3190048E+03
33 0.423157 -3.412915 2.048573 0.3190743E+03
34 2.043781 3.539932 -0.086734 0.3190048E+03
35 -3.167250 -1.339993 2.048573 0.3190743E+03
36 -4.536032 -2.818457 0.081215 0.3192695E+03
37 -3.167250 1.339993 2.048573 0.3190743E+03
38 2.043781 -3.539932 -0.086734 0.3190048E+03
39 0.423157 3.412915 2.048573 0.3190743E+03
40 -0.172839 -5.337548 0.081215 0.3192695E+03
41 1.460014 -2.528818 4.551710 0.3192472E+03
42 -0.172839 5.337548 0.081215 0.3192694E+03
43 -2.920027 0.000000 4.551710 0.3192472E+03
44 0.000000 0.000000 -0.285372 0.2439623E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -0.487400 0.844202 1.537570 0.5564294E-02 0.2188487E-01 0.3678938E-03 0.5501561E+00 -0.1403707E+01 0.4149150E-02 -0.2827081E-02 0.1322069E-02
49 -2.750937 0.000000 0.081971 0.2454379E-01 0.9690655E-01 0.1346139E-01 0.1473995E+01 -0.6794743E+01 0.2210275E-01 -0.1997886E-01 0.2123887E-02
53 -1.481592 -2.566193 -1.508039 0.5676784E-02 0.2414638E-01 0.6830963E-03 0.5155432E+00 -0.2891741E+01 0.4543085E-02 -0.3049574E-02 0.1493511E-02
54 -1.216607 -2.107226 1.756498 0.4491233E-02 0.1816656E-01 0.4018549E-03 0.4637492E+00 -0.4985382E+01 0.3378790E-02 -0.2215941E-02 0.1162850E-02
58 -0.901082 1.560720 0.226639 0.8480881E-02 0.3605192E-01 0.9882988E-03 0.6741445E+00 -0.1393239E+01 0.7021329E-02 -0.5029678E-02 0.1991652E-02
59 -1.216607 2.107226 1.756498 0.4491233E-02 0.1816656E-01 0.4018549E-03 0.4637492E+00 -0.4985382E+01 0.3378790E-02 -0.2215941E-02 0.1162850E-02
60 -0.970015 1.680115 -1.610601 0.2850581E-02 0.1021796E-01 0.5856476E-04 0.3864896E+00 -0.1108476E+01 0.1867541E-02 -0.1180592E-02 0.6869497E-03
62 0.650657 -2.194962 1.335448 0.1922818E-01 0.7253517E-01 0.7303602E-02 0.1311077E+01 -0.5320768E+01 0.1605166E-01 -0.1396953E-01 0.2082131E-02
69 0.650657 2.194962 1.335448 0.1922818E-01 0.7253517E-01 0.7303602E-02 0.1311077E+01 -0.5320768E+01 0.1605166E-01 -0.1396953E-01 0.2082131E-02
71 1.802164 -0.000000 0.226639 0.8480881E-02 0.3605192E-01 0.9882988E-03 0.6741445E+00 -0.1393239E+01 0.7021329E-02 -0.5029678E-02 0.1991652E-02
72 0.974800 0.000000 1.537570 0.5564294E-02 0.2188487E-01 0.3678938E-03 0.5501561E+00 -0.1403707E+01 0.4149150E-02 -0.2827081E-02 0.1322069E-02
74 -0.487400 -0.844202 1.537570 0.5564294E-02 0.2188487E-01 0.3678938E-03 0.5501561E+00 -0.1403707E+01 0.4149150E-02 -0.2827081E-02 0.1322069E-02
76 1.575565 1.660967 1.335448 0.1922818E-01 0.7253517E-01 0.7303602E-02 0.1311077E+01 -0.5320768E+01 0.1605166E-01 -0.1396953E-01 0.2082131E-02
77 2.433215 -0.000000 1.756498 0.4491233E-02 0.1816656E-01 0.4018549E-03 0.4637492E+00 -0.4985382E+01 0.3378790E-02 -0.2215941E-02 0.1162850E-02
78 1.375468 2.382381 0.081971 0.2454379E-01 0.9690655E-01 0.1346139E-01 0.1473995E+01 -0.6794743E+01 0.2210275E-01 -0.1997886E-01 0.2123887E-02
81 1.679753 2.909417 1.256733 0.1165565E-01 0.5409518E-01 0.1873478E-02 0.7632770E+00 -0.1230612E+01 0.1073626E-01 -0.7948732E-02 0.2787531E-02
87 -0.901082 -1.560720 0.226639 0.8480881E-02 0.3605192E-01 0.9882988E-03 0.6741445E+00 -0.1393239E+01 0.7021329E-02 -0.5029678E-02 0.1991652E-02
91 -2.226222 -0.533996 1.335448 0.1922818E-01 0.7253517E-01 0.7303602E-02 0.1311077E+01 -0.5320768E+01 0.1605166E-01 -0.1396953E-01 0.2082131E-02
92 -3.359506 0.000000 1.256733 0.1165565E-01 0.5409518E-01 0.1873478E-02 0.7632770E+00 -0.1230612E+01 0.1073626E-01 -0.7948732E-02 0.2787531E-02
96 -1.481592 2.566193 -1.508039 0.5676784E-02 0.2414638E-01 0.6830963E-03 0.5155432E+00 -0.2891741E+01 0.4543085E-02 -0.3049574E-02 0.1493511E-02
101 -0.000000 -0.000000 3.148502 0.1239288E-01 0.6143107E-01 0.2517910E-02 0.7444673E+00 -0.1243236E+01 0.1214407E-01 -0.8930374E-02 0.3213696E-02
103 1.679753 -2.909417 1.256733 0.1165565E-01 0.5409518E-01 0.1873478E-02 0.7632770E+00 -0.1230612E+01 0.1073626E-01 -0.7948732E-02 0.2787531E-02
104 1.575565 -1.660967 1.335448 0.1922818E-01 0.7253517E-01 0.7303602E-02 0.1311077E+01 -0.5320768E+01 0.1605166E-01 -0.1396953E-01 0.2082131E-02
106 1.375468 -2.382381 0.081971 0.2454379E-01 0.9690655E-01 0.1346139E-01 0.1473995E+01 -0.6794743E+01 0.2210275E-01 -0.1997886E-01 0.2123887E-02
114 -2.226222 0.533996 1.335448 0.1922818E-01 0.7253517E-01 0.7303602E-02 0.1311077E+01 -0.5320768E+01 0.1605166E-01 -0.1396953E-01 0.2082131E-02
122 -0.970015 -1.680115 -1.610601 0.2850581E-02 0.1021796E-01 0.5856476E-04 0.3864896E+00 -0.1108476E+01 0.1867541E-02 -0.1180592E-02 0.6869497E-03
126 1.940029 0.000000 -1.610601 0.2850581E-02 0.1021796E-01 0.5856476E-04 0.3864896E+00 -0.1108476E+01 0.1867541E-02 -0.1180592E-02 0.6869497E-03
138 2.963185 -0.000000 -1.508039 0.5676784E-02 0.2414638E-01 0.6830963E-03 0.5155432E+00 -0.2891741E+01 0.4543085E-02 -0.3049574E-02 0.1493511E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -3.887569 -2.308539 0.012203 0.2076014E+00 0.7687045E+00 0.2290226E+01 0.6524857E+01 0.1695817E-01 0.3371044E+00 -0.4820327E+00 -0.1449283E+00
47 -2.977484 -1.723355 -0.995124 0.2117836E+00 0.8249969E+00 0.2482482E+01 0.6285137E+01 0.9471919E-02 0.3535503E+00 -0.5008513E+00 -0.1473010E+00
48 -3.143336 -1.512798 1.035690 0.8072450E-01 0.3265461E+00 0.3099964E+00 0.3181834E+01 0.2269672E-01 0.9771668E-01 -0.1137968E+00 -0.1608014E-01
51 -1.467370 -2.541559 -1.682736 0.5708133E-02 0.2267581E-01 0.7952702E-03 0.5540391E+00 0.1508967E+01 0.4302772E-02 -0.2936591E-02 0.1366181E-02
52 -2.368220 -2.351782 0.157211 0.1327349E+00 0.5423178E+00 0.9498708E+00 0.4388684E+01 0.8749840E-02 0.1895555E+00 -0.2435316E+00 -0.5397608E-01
55 -0.852594 -3.226830 0.157211 0.1327349E+00 0.5423178E+00 0.9498708E+00 0.4388684E+01 0.8749840E-02 0.1895555E+00 -0.2435316E+00 -0.5397608E-01
61 -0.055469 -4.521003 0.012203 0.2076014E+00 0.7687045E+00 0.2290226E+01 0.6524857E+01 0.1695817E-01 0.3371044E+00 -0.4820327E+00 -0.1449283E+00
63 0.397052 -2.395907 0.127526 0.4208589E-01 0.1584967E+00 0.6484659E-01 0.2213878E+01 0.2301515E-01 0.4103664E-01 -0.4244910E-01 -0.1412458E-02
64 -0.003727 -3.440254 -0.995124 0.2117836E+00 0.8249969E+00 0.2482482E+01 0.6285137E+01 0.9471919E-02 0.3535503E+00 -0.5008513E+00 -0.1473010E+00
65 0.261547 -3.478608 1.035690 0.8072450E-01 0.3265461E+00 0.3099964E+00 0.3181834E+01 0.2269672E-01 0.9771668E-01 -0.1137968E+00 -0.1608014E-01
66 0.917265 1.588749 1.608468 0.2333792E-01 0.8867542E-01 0.1538290E-01 0.1481086E+01 0.5835922E-01 0.2025156E-01 -0.1833427E-01 0.1917290E-02
67 0.127595 1.571359 3.041140 0.1264534E+00 0.5212075E+00 0.8514144E+00 0.4211984E+01 0.1679202E-01 0.1783395E+00 -0.2263771E+00 -0.4803761E-01
68 0.397052 2.395907 0.127526 0.4208589E-01 0.1584967E+00 0.6484659E-01 0.2213878E+01 0.2301515E-01 0.4103664E-01 -0.4244910E-01 -0.1412458E-02
70 0.738159 2.692825 2.449086 0.1608344E+00 0.6183286E+00 0.1352681E+01 0.5301014E+01 0.4234054E-01 0.2396285E+00 -0.3246748E+00 -0.8504630E-01
73 1.297039 0.896180 3.041140 0.1264534E+00 0.5212075E+00 0.8514144E+00 0.4211984E+01 0.1679202E-01 0.1783395E+00 -0.2263771E+00 -0.4803761E-01
75 1.876390 1.541811 0.127526 0.4208589E-01 0.1584967E+00 0.6484659E-01 0.2213878E+01 0.2301515E-01 0.4103664E-01 -0.4244910E-01 -0.1412458E-02
79 1.962976 1.985677 2.449086 0.1608344E+00 0.6183286E+00 0.1352681E+01 0.5301014E+01 0.4234054E-01 0.2396285E+00 -0.3246748E+00 -0.8504630E-01
82 2.512786 2.733789 -0.073844 0.1272278E+00 0.4866451E+00 0.8134420E+00 0.4557262E+01 0.4341708E-01 0.1735146E+00 -0.2253678E+00 -0.5185329E-01
83 3.220813 0.875047 0.157211 0.1327349E+00 0.5423178E+00 0.9498708E+00 0.4388684E+01 0.8749840E-02 0.1895555E+00 -0.2435316E+00 -0.5397608E-01
84 2.981211 1.716899 -0.995124 0.2117836E+00 0.8249969E+00 0.2482482E+01 0.6285137E+01 0.9471919E-02 0.3535503E+00 -0.5008513E+00 -0.1473010E+00
85 2.934740 -0.000000 -1.682736 0.5708133E-02 0.2267581E-01 0.7952702E-03 0.5540391E+00 0.1508967E+01 0.4302772E-02 -0.2936591E-02 0.1366181E-02
86 2.881789 1.965810 1.035690 0.8072450E-01 0.3265461E+00 0.3099964E+00 0.3181834E+01 0.2269672E-01 0.9771668E-01 -0.1137968E+00 -0.1608014E-01
88 -2.273442 -0.854096 0.127526 0.4208589E-01 0.1584967E+00 0.6484659E-01 0.2213878E+01 0.2301515E-01 0.4103664E-01 -0.4244910E-01 -0.1412458E-02
93 -1.424634 -0.675179 3.041140 0.1264534E+00 0.5212075E+00 0.8514144E+00 0.4211984E+01 0.1679202E-01 0.1783395E+00 -0.2263771E+00 -0.4803761E-01
94 -1.834529 0.000000 1.608468 0.2333792E-01 0.8867542E-01 0.1538290E-01 0.1481086E+01 0.5835922E-01 0.2025156E-01 -0.1833427E-01 0.1917290E-02
95 -1.467370 2.541559 -1.682736 0.5708133E-02 0.2267581E-01 0.7952702E-03 0.5540391E+00 0.1508967E+01 0.4302772E-02 -0.2936591E-02 0.1366181E-02
97 -0.852594 3.226830 0.157211 0.1327349E+00 0.5423178E+00 0.9498708E+00 0.4388684E+01 0.8749840E-02 0.1895555E+00 -0.2435316E+00 -0.5397608E-01
99 0.298416 -0.516872 -0.032014 0.1813726E+00 0.5010872E+00 0.1417181E+01 0.7991949E+01 0.4199792E-02 0.2503755E+00 -0.3754792E+00 -0.1251037E+00
100 0.298416 0.516872 -0.032014 0.1813726E+00 0.5010872E+00 0.1417181E+01 0.7991949E+01 0.4199792E-02 0.2503755E+00 -0.3754792E+00 -0.1251037E+00
102 1.111138 -3.543031 -0.073844 0.1272278E+00 0.4866451E+00 0.8134420E+00 0.4557262E+01 0.4341708E-01 0.1735146E+00 -0.2253678E+00 -0.5185329E-01
107 2.512786 -2.733789 -0.073844 0.1272278E+00 0.4866451E+00 0.8134420E+00 0.4557262E+01 0.4341708E-01 0.1735146E+00 -0.2253678E+00 -0.5185329E-01
108 2.881789 -1.965810 1.035690 0.8072450E-01 0.3265461E+00 0.3099964E+00 0.3181834E+01 0.2269672E-01 0.9771668E-01 -0.1137968E+00 -0.1608014E-01
109 2.981211 -1.716899 -0.995124 0.2117836E+00 0.8249969E+00 0.2482482E+01 0.6285137E+01 0.9471919E-02 0.3535503E+00 -0.5008513E+00 -0.1473010E+00
110 3.943038 -2.212464 0.012203 0.2076014E+00 0.7687045E+00 0.2290226E+01 0.6524857E+01 0.1695817E-01 0.3371044E+00 -0.4820327E+00 -0.1449283E+00
111 3.220813 -0.875047 0.157211 0.1327349E+00 0.5423178E+00 0.9498708E+00 0.4388684E+01 0.8749840E-02 0.1895555E+00 -0.2435316E+00 -0.5397608E-01
112 -2.701135 -0.707148 2.449086 0.1608344E+00 0.6183286E+00 0.1352681E+01 0.5301014E+01 0.4234054E-01 0.2396285E+00 -0.3246748E+00 -0.8504630E-01
113 -2.584070 -0.000000 3.795221 0.2082607E+00 0.7427584E+00 0.2232744E+01 0.6788564E+01 0.2055168E-04 0.3338874E+00 -0.4820851E+00 -0.1481978E+00
115 -2.701135 0.707148 2.449086 0.1608344E+00 0.6183286E+00 0.1352681E+01 0.5301014E+01 0.4234054E-01 0.2396285E+00 -0.3246748E+00 -0.8504630E-01
116 -3.143336 1.512798 1.035690 0.8072450E-01 0.3265461E+00 0.3099964E+00 0.3181834E+01 0.2269672E-01 0.9771668E-01 -0.1137968E+00 -0.1608014E-01
117 -0.596832 0.000000 -0.032014 0.1813726E+00 0.5010872E+00 0.1417181E+01 0.7991949E+01 0.4199792E-02 0.2503755E+00 -0.3754792E+00 -0.1251037E+00
118 1.111138 3.543031 -0.073844 0.1272278E+00 0.4866451E+00 0.8134420E+00 0.4557262E+01 0.4341708E-01 0.1735146E+00 -0.2253678E+00 -0.5185329E-01
119 -2.368220 2.351782 0.157211 0.1327349E+00 0.5423178E+00 0.9498708E+00 0.4388684E+01 0.8749840E-02 0.1895555E+00 -0.2435316E+00 -0.5397608E-01
121 -3.623923 0.809242 -0.073844 0.1272278E+00 0.4866451E+00 0.8134420E+00 0.4557262E+01 0.4341708E-01 0.1735146E+00 -0.2253678E+00 -0.5185329E-01
123 0.127595 -1.571359 3.041140 0.1264534E+00 0.5212075E+00 0.8514144E+00 0.4211984E+01 0.1679202E-01 0.1783395E+00 -0.2263771E+00 -0.4803761E-01
124 1.292035 -2.237870 3.795221 0.2082607E+00 0.7427584E+00 0.2232744E+01 0.6788564E+01 0.2055168E-04 0.3338874E+00 -0.4820851E+00 -0.1481978E+00
125 1.876390 -1.541811 0.127526 0.4208589E-01 0.1584967E+00 0.6484659E-01 0.2213878E+01 0.2301515E-01 0.4103664E-01 -0.4244910E-01 -0.1412458E-02
127 -2.273442 0.854096 0.127526 0.4208589E-01 0.1584967E+00 0.6484659E-01 0.2213878E+01 0.2301515E-01 0.4103664E-01 -0.4244910E-01 -0.1412458E-02
128 -0.003727 3.440254 -0.995124 0.2117836E+00 0.8249969E+00 0.2482482E+01 0.6285137E+01 0.9471919E-02 0.3535503E+00 -0.5008513E+00 -0.1473010E+00
129 -0.055469 4.521003 0.012203 0.2076014E+00 0.7687045E+00 0.2290226E+01 0.6524857E+01 0.1695817E-01 0.3371044E+00 -0.4820327E+00 -0.1449283E+00
130 0.261547 3.478608 1.035690 0.8072450E-01 0.3265461E+00 0.3099964E+00 0.3181834E+01 0.2269672E-01 0.9771668E-01 -0.1137968E+00 -0.1608014E-01
131 3.943038 2.212464 0.012203 0.2076014E+00 0.7687045E+00 0.2290226E+01 0.6524857E+01 0.1695817E-01 0.3371044E+00 -0.4820327E+00 -0.1449283E+00
132 -3.887569 2.308539 0.012203 0.2076014E+00 0.7687045E+00 0.2290226E+01 0.6524857E+01 0.1695817E-01 0.3371044E+00 -0.4820327E+00 -0.1449283E+00
133 -1.424634 0.675179 3.041140 0.1264534E+00 0.5212075E+00 0.8514144E+00 0.4211984E+01 0.1679202E-01 0.1783395E+00 -0.2263771E+00 -0.4803761E-01
134 -0.000000 0.000000 -0.898769 0.2268956E+00 0.1039730E+01 0.3580561E+01 0.5594173E+01 0.8881784E-15 0.4156396E+00 -0.5713466E+00 -0.1557071E+00
135 1.962976 -1.985677 2.449086 0.1608344E+00 0.6183286E+00 0.1352681E+01 0.5301014E+01 0.4234054E-01 0.2396285E+00 -0.3246748E+00 -0.8504630E-01
136 1.297039 -0.896180 3.041140 0.1264534E+00 0.5212075E+00 0.8514144E+00 0.4211984E+01 0.1679202E-01 0.1783395E+00 -0.2263771E+00 -0.4803761E-01
137 0.917265 -1.588749 1.608468 0.2333792E-01 0.8867542E-01 0.1538290E-01 0.1481086E+01 0.5835922E-01 0.2025156E-01 -0.1833427E-01 0.1917290E-02
139 -3.623923 -0.809242 -0.073844 0.1272278E+00 0.4866451E+00 0.8134420E+00 0.4557262E+01 0.4341708E-01 0.1735146E+00 -0.2253678E+00 -0.5185329E-01
140 -2.977484 1.723355 -0.995124 0.2117836E+00 0.8249969E+00 0.2482482E+01 0.6285137E+01 0.9471919E-02 0.3535503E+00 -0.5008513E+00 -0.1473010E+00
141 0.738159 -2.692825 2.449086 0.1608344E+00 0.6183286E+00 0.1352681E+01 0.5301014E+01 0.4234054E-01 0.2396285E+00 -0.3246748E+00 -0.8504630E-01
142 1.292035 2.237870 3.795221 0.2082607E+00 0.7427584E+00 0.2232744E+01 0.6788564E+01 0.2055168E-04 0.3338874E+00 -0.4820851E+00 -0.1481978E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
50 1.837641 0.000000 1.357913 0.3558561E-02 0.1469376E-01 0.9430210E-04 0.3889893E+00 -0.2761845E+00 0.2687115E-02 -0.1700789E-02 0.9863251E-03
56 -0.918820 1.591444 1.357913 0.3558561E-02 0.1469376E-01 0.9430210E-04 0.3889893E+00 -0.2761845E+00 0.2687115E-02 -0.1700789E-02 0.9863251E-03
57 -0.976068 1.690599 -1.346282 0.2824723E-02 0.1069248E-01 0.5081530E-04 0.3637708E+00 -0.8638016E+00 0.1944147E-02 -0.1215174E-02 0.7289729E-03
80 1.464948 2.537364 1.073154 0.1061713E-01 0.4734149E-01 0.8007491E-03 0.7465344E+00 -0.3449219E+00 0.9362835E-02 -0.6890296E-02 0.2472539E-02
89 -0.976068 -1.690599 -1.346282 0.2824723E-02 0.1069248E-01 0.5081530E-04 0.3637708E+00 -0.8638016E+00 0.1944147E-02 -0.1215174E-02 0.7289729E-03
90 -0.918820 -1.591444 1.357913 0.3558561E-02 0.1469376E-01 0.9430210E-04 0.3889893E+00 -0.2761845E+00 0.2687115E-02 -0.1700789E-02 0.9863251E-03
98 -0.000000 -0.000000 1.806542 0.3258257E-02 0.1298208E-01 0.6291364E-04 0.3801117E+00 -0.9547918E-14 0.2369290E-02 -0.1493060E-02 0.8762299E-03
105 1.464948 -2.537364 1.073154 0.1061713E-01 0.4734149E-01 0.8007491E-03 0.7465344E+00 -0.3449219E+00 0.9362835E-02 -0.6890296E-02 0.2472539E-02
120 1.952135 0.000000 -1.346282 0.2824723E-02 0.1069248E-01 0.5081530E-04 0.3637708E+00 -0.8638016E+00 0.1944147E-02 -0.1215174E-02 0.7289729E-03
143 -2.929895 -0.000000 1.073154 0.1061713E-01 0.4734149E-01 0.8007491E-03 0.7465344E+00 -0.3449219E+00 0.9362835E-02 -0.6890296E-02 0.2472539E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 63 1 13 2.433324 2.434648 27
2 55 1 24 1.938699 1.939250 23
3 64 1 26 1.763747 1.763863 23
4 65 1 33 2.153630 2.154216 26
5 102 1 39 1.968087 1.968729 23
6 61 1 41 1.772566 1.772599 22
7 110 2 5 1.772566 1.772596 23
8 68 3 15 2.433324 2.434648 27
9 128 3 23 1.763747 1.763867 23
10 97 3 25 1.938699 1.939250 25
11 118 3 34 1.968087 1.968727 23
12 130 3 40 2.153630 2.154211 25
13 129 3 43 1.772566 1.772599 24
14 94 4 16 2.688145 2.689066 29
15 93 4 22 1.960609 1.961354 25
16 133 4 27 1.960609 1.961327 23
17 112 4 35 1.874457 1.874983 23
18 115 4 38 1.874457 1.874981 23
19 113 4 44 1.771907 1.771941 21
20 125 5 13 2.433324 2.434648 27
21 111 5 18 1.938699 1.939249 23
22 109 5 28 1.763747 1.763866 22
23 108 5 29 2.153630 2.154212 25
24 107 5 39 1.968087 1.968739 24
25 142 6 8 1.771907 1.771944 23
26 66 6 15 2.688145 2.689066 29
27 73 6 20 1.960609 1.961352 25
28 67 6 27 1.960609 1.961354 26
29 79 6 31 1.874457 1.874982 24
30 70 6 40 1.874457 1.874982 25
31 132 7 9 1.772566 1.772596 22
32 127 7 16 2.433324 2.434648 27
33 140 7 19 1.763747 1.763864 22
34 119 7 25 1.938699 1.939249 23
35 121 7 32 1.968087 1.968728 23
36 116 7 38 2.153630 2.154212 25
37 88 10 16 2.433324 2.434695 29
38 47 10 17 1.763747 1.763845 21
39 52 10 24 1.938699 1.939251 25
40 139 10 32 1.968087 1.968740 25
41 48 10 35 2.153630 2.154219 28
42 46 10 37 1.772566 1.772584 21
43 137 11 13 2.688145 2.689066 29
44 136 11 20 1.960609 1.961353 26
45 123 11 22 1.960609 1.961329 23
46 135 11 29 1.874457 1.874981 23
47 141 11 33 1.874457 1.874983 23
48 124 11 42 1.771907 1.771942 21
49 75 12 15 2.433324 2.434648 27
50 83 12 18 1.938699 1.939248 23
51 84 12 21 1.763747 1.763867 22
52 131 12 30 1.772566 1.772599 23
53 86 12 31 2.153630 2.154217 28
54 82 12 34 1.968087 1.968726 23
55 99 13 36 1.610857 1.610867 21
56 134 14 36 1.500973 1.500974 19
57 100 15 36 1.610857 1.610867 21
58 117 16 36 1.610857 1.610867 22
59 51 17 26 3.182526 3.195857 35
60 95 19 23 3.182526 3.195856 35
61 85 21 28 3.182526 3.195856 35

Timing

Factor
Cpu 15093.89
System 153.42
Elapsed 15500.78


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