GENERAL INFO

Title: /PW P01W09O34-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115470
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O34PW9
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -7
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 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.56
System 0.01
Elapsed 0.60

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.02
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -326.9882 eV
Kinetic Energy 352.6680 eV
Coulomb (Steric+OrbInt) Energy -6.3352 eV
XC Energy -361.8514 eV
Solvation -61.0281 eV
Total Bonding Energy -403.5348 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000054281
Orthogonalized Fragments: 0.00047820209833
SCF: 0.00033094441767

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
-21.30790727 5.01514143 -0.00000000 21.89014746

Quadrupole moment

XX YY ZZ XY XZ YZ
73.48522864 18.57988512 -0.00000000 -24.96021260 -0.00000000 -48.52501604

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.725266 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.975 40.974 196.321 286.270
Internal Energy (kcal.mol-1): 0.889 0.889 117.144 118.922
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 183.552 189.514
G (kJ.mol-1 // kcal.mol-1) -38792.2 // -9271.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.419669 -3.067506 -1.861454
W -0.493455 3.071072 1.727061
W 3.049306 -0.631207 1.910972
W -0.046747 -0.128191 -3.633234
W 2.495289 2.552331 0.000000
W -0.046747 -0.128191 3.633234
W 0.419669 -3.067506 1.861454
W 3.049306 -0.631207 -1.910972
W -0.493455 3.071072 -1.727061
O 0.013503 0.132153 -5.373385
O 3.856875 3.651237 0.000000
O 0.013503 0.132153 5.373385
O 0.432496 -0.719320 -1.277192
O -1.737476 -0.038545 0.000000
O 0.271123 1.486512 0.000000
O 0.432496 -0.719320 1.277192
O -1.317843 -3.180825 1.607151
O 0.069235 1.723009 -2.966348
O -1.775227 -0.254607 3.301156
O 2.959631 1.331473 -1.328325
O -2.173539 2.129334 -1.561588
O 3.330283 -0.845533 0.000000
O -2.173539 2.129334 1.561588
O 0.905069 -3.283573 0.000000
O 0.069235 1.723009 2.966348
O -1.317843 -3.180825 -1.607151
O 2.959631 1.331473 1.328325
O -1.775227 -0.254607 -3.301156
O 2.057517 -0.062036 -3.379300
O -0.959234 4.372385 -2.792961
O 1.340745 3.485788 -1.339647
O 0.281090 -2.043730 3.530921
O 2.482184 -2.375527 -2.044811
O -0.893400 3.903568 0.000000
O 2.482184 -2.375527 2.044811
O 0.830508 -4.654994 2.507449
O 2.057517 -0.062036 3.379300
O 0.281090 -2.043730 -3.530921
O 1.340745 3.485788 1.339647
O 0.830508 -4.654994 -2.507449
O 4.688273 -0.690598 -2.534446
O -0.959234 4.372385 2.792961
O 4.688273 -0.690598 2.534446
P -0.206689 -0.044091 0.000000
H -2.112641 1.242836 1.086203
H -2.112641 1.242836 -1.086203

Total CPs

Type CP Number
3,-3 46
3,-1 64
3,+1 29
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.419669 -3.067506 -1.861454 0.4361415E+07
2 -0.493455 3.071072 1.727061 0.4361415E+07
3 3.049306 -0.631207 1.910972 0.4361415E+07
4 -0.046747 -0.128191 -3.633234 0.4361415E+07
5 2.495289 2.552331 0.000000 0.4361415E+07
6 -0.046747 -0.128191 3.633234 0.4361415E+07
7 0.419669 -3.067506 1.861454 0.4361415E+07
8 3.049306 -0.631207 -1.910972 0.4361415E+07
9 -0.493455 3.071072 -1.727061 0.4361415E+07
10 0.013503 0.132153 -5.373385 0.3192134E+03
11 3.856875 3.651237 0.000000 0.3192559E+03
12 0.013503 0.132153 5.373385 0.3192134E+03
13 0.432496 -0.719320 -1.277192 0.3187939E+03
14 -1.737476 -0.038545 0.000000 0.3189138E+03
15 0.271123 1.486512 0.000000 0.3187753E+03
16 0.432496 -0.719320 1.277192 0.3187939E+03
17 -1.317843 -3.180825 1.607151 0.3192518E+03
18 0.069235 1.723009 -2.966348 0.3188359E+03
19 -1.775227 -0.254607 3.301156 0.3192531E+03
20 2.959631 1.331473 -1.328325 0.3189097E+03
21 -2.173539 2.129334 -1.561588 0.3187207E+03
22 3.330283 -0.845533 0.000000 0.3188389E+03
23 -2.173539 2.129334 1.561588 0.3187207E+03
24 0.905069 -3.283573 0.000000 0.3188074E+03
25 0.069235 1.723009 2.966348 0.3188359E+03
26 -1.317843 -3.180825 -1.607151 0.3192517E+03
27 2.959631 1.331473 1.328325 0.3189097E+03
28 -1.775227 -0.254607 -3.301156 0.3192531E+03
29 2.057517 -0.062036 -3.379300 0.3189708E+03
30 -0.959234 4.372385 -2.792961 0.3192727E+03
31 1.340745 3.485788 -1.339647 0.3189307E+03
32 0.281090 -2.043730 3.530921 0.3188795E+03
33 2.482184 -2.375527 -2.044811 0.3190061E+03
34 -0.893400 3.903568 0.000000 0.3189271E+03
35 2.482184 -2.375527 2.044811 0.3190061E+03
36 0.830508 -4.654994 2.507449 0.3192060E+03
37 2.057517 -0.062036 3.379300 0.3189708E+03
38 0.281090 -2.043730 -3.530921 0.3188795E+03
39 1.340745 3.485788 1.339647 0.3189307E+03
40 0.830508 -4.654994 -2.507449 0.3192060E+03
41 4.688273 -0.690598 -2.534446 0.3192299E+03
42 -0.959234 4.372385 2.792961 0.3192727E+03
43 4.688273 -0.690598 2.534446 0.3192299E+03
44 -0.206689 -0.044091 0.000000 0.2439618E+04
45 -2.112641 1.242836 1.086203 0.4282812E+00
46 -2.112641 1.242836 -1.086203 0.4282805E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.921628 0.903701 -2.396130 0.9204089E-02 0.3642793E-01 0.2348453E-02 0.7646805E+00 0.1626307E+00 0.7231978E-02 -0.5356972E-02 0.1875006E-02
48 -2.124323 1.440367 -1.191762 0.3067706E+00 -0.1537614E+01 0.5227581E+01 -0.6253484E+01 0.1168976E-02 0.1443745E+00 -0.6731524E+00 -0.5287779E+00
49 -2.124323 1.440367 1.191762 0.3067706E+00 -0.1537614E+01 0.5227581E+01 -0.6253484E+01 0.1168976E-02 0.1443745E+00 -0.6731524E+00 -0.5287779E+00
50 -1.921628 0.903701 2.396130 0.9204089E-02 0.3642793E-01 0.2348453E-02 0.7646805E+00 0.1626307E+00 0.7231978E-02 -0.5356972E-02 0.1875006E-02
51 -0.116065 2.235242 -0.847107 0.4101940E-01 0.1547850E+00 0.5830476E-01 0.2172033E+01 0.1705802E-01 0.3980577E-01 -0.4091527E-01 -0.1109505E-02
53 -0.116065 2.235242 0.847107 0.4101940E-01 0.1547850E+00 0.5830476E-01 0.2172033E+01 0.1705802E-01 0.3980577E-01 -0.4091527E-01 -0.1109505E-02
62 -1.371407 2.550250 -1.621416 0.1486958E+00 0.5666686E+00 0.1153072E+01 0.5075144E+01 0.9425057E-01 0.2142749E+00 -0.2868827E+00 -0.7260780E-01
63 -1.371407 2.550250 1.621416 0.1486958E+00 0.5666686E+00 0.1153072E+01 0.5075144E+01 0.9425057E-01 0.2142749E+00 -0.2868827E+00 -0.7260780E-01
65 -0.201962 2.340006 2.376729 0.1490666E+00 0.6229916E+00 0.1248614E+01 0.4635516E+01 0.1715308E-01 0.2241606E+00 -0.2925732E+00 -0.6841267E-01
66 -0.201962 2.340006 -2.376729 0.1490666E+00 0.6229916E+00 0.1248614E+01 0.4635516E+01 0.1715308E-01 0.2241606E+00 -0.2925732E+00 -0.6841267E-01
67 0.668939 -3.170108 0.868362 0.1412812E+00 0.5849670E+00 0.1111992E+01 0.4514635E+01 0.3948340E-02 0.2075325E+00 -0.2688233E+00 -0.6129077E-01
68 0.641786 -3.923983 2.210633 0.2283359E+00 0.8416897E+00 0.2805652E+01 0.6983687E+01 0.1647998E-01 0.3852023E+00 -0.5599823E+00 -0.1747799E+00
69 0.668939 -3.170108 -0.868362 0.1412812E+00 0.5849670E+00 0.1111992E+01 0.4514635E+01 0.3948340E-02 0.2075325E+00 -0.2688233E+00 -0.6129077E-01
70 0.347818 -2.507365 -2.735829 0.1354090E+00 0.5298445E+00 0.9582806E+00 0.4643841E+01 0.3399476E-01 0.1908288E+00 -0.2491965E+00 -0.5836769E-01
71 0.347818 -2.507365 2.735829 0.1354090E+00 0.5298445E+00 0.9582806E+00 0.4643841E+01 0.3399476E-01 0.1908288E+00 -0.2491965E+00 -0.5836769E-01
73 0.414317 -1.858928 -1.535710 0.4416593E-01 0.1716503E+00 0.7400727E-01 0.2215377E+01 0.1795103E-01 0.4445297E-01 -0.4599336E-01 -0.1540399E-02
78 1.357148 1.979986 -0.000000 0.3981990E-01 0.1533916E+00 0.5658853E-01 0.2085988E+01 0.1494727E-01 0.3889747E-01 -0.3944705E-01 -0.5495771E-03
82 2.504783 -0.325088 -2.686277 0.1760211E+00 0.6880957E+00 0.1687074E+01 0.5536547E+01 0.3467985E-01 0.2734191E+00 -0.3748142E+00 -0.1013951E+00
83 1.703157 -0.677782 -1.587192 0.2443033E-01 0.8790870E-01 0.1519735E-01 0.1612366E+01 0.9189964E-01 0.2055733E-01 -0.1913748E-01 0.1419850E-02
85 1.703157 -0.677782 1.587192 0.2443033E-01 0.8790870E-01 0.1519735E-01 0.1612366E+01 0.9189964E-01 0.2055733E-01 -0.1913748E-01 0.1419850E-02
86 2.504783 -0.325088 2.686277 0.1760211E+00 0.6880957E+00 0.1687073E+01 0.5536547E+01 0.3467985E-01 0.2734191E+00 -0.3748142E+00 -0.1013951E+00
89 1.058832 -0.096957 -3.481121 0.9146162E-01 0.3722166E+00 0.4123042E+00 0.3437285E+01 0.2579100E-02 0.1153450E+00 -0.1376359E+00 -0.2229089E-01
90 2.992555 0.400213 -1.591456 0.1064428E+00 0.4428883E+00 0.5970478E+00 0.3719742E+01 0.1812194E-01 0.1424576E+00 -0.1741932E+00 -0.3173557E-01
91 2.992555 0.400213 1.591456 0.1064428E+00 0.4428883E+00 0.5970478E+00 0.3719742E+01 0.1812194E-01 0.1424576E+00 -0.1741932E+00 -0.3173557E-01
92 1.058832 -0.096957 3.481121 0.9146162E-01 0.3722166E+00 0.4123042E+00 0.3437285E+01 0.2579100E-02 0.1153450E+00 -0.1376359E+00 -0.2229089E-01
97 -0.518327 -3.126001 1.724394 0.2295766E+00 0.8829965E+00 0.2932016E+01 0.6717386E+01 0.1166275E-01 0.3943089E+00 -0.5678687E+00 -0.1735598E+00
98 -0.518327 -3.126001 -1.724394 0.2295766E+00 0.8829965E+00 0.2932016E+01 0.6717386E+01 0.1166275E-01 0.3943089E+00 -0.5678687E+00 -0.1735598E+00
101 0.050331 -0.318587 -0.515344 0.1931333E+00 0.6207646E+00 0.1882844E+01 0.7163325E+01 0.9447272E-02 0.2887415E+00 -0.4222919E+00 -0.1335504E+00
102 0.050331 -0.318587 0.515344 0.1931333E+00 0.6207646E+00 0.1882844E+01 0.7163325E+01 0.9447272E-02 0.2887415E+00 -0.4222919E+00 -0.1335504E+00
103 0.184445 -0.412935 2.409350 0.3902879E-01 0.1488246E+00 0.5362087E-01 0.2079283E+01 0.1591535E-01 0.3769779E-01 -0.3818943E-01 -0.4916341E-03
104 -0.014330 0.011895 4.572708 0.2294570E+00 0.8415005E+00 0.2825097E+01 0.7042512E+01 0.1668439E-01 0.3871783E+00 -0.5639815E+00 -0.1768032E+00
105 0.184445 -0.412935 -2.409350 0.3902879E-01 0.1488246E+00 0.5362087E-01 0.2079283E+01 0.1591535E-01 0.3769779E-01 -0.3818943E-01 -0.4916341E-03
106 -0.014330 0.011895 -4.572708 0.2294570E+00 0.8415005E+00 0.2825097E+01 0.7042512E+01 0.1668439E-01 0.3871783E+00 -0.5639815E+00 -0.1768032E+00
110 0.012554 0.847972 -3.266696 0.1292800E+00 0.5353223E+00 0.9164721E+00 0.4254841E+01 0.2707014E-02 0.1841250E+00 -0.2344194E+00 -0.5029443E-01
111 1.496324 -2.687017 -1.951993 0.7850768E-01 0.3152526E+00 0.2888218E+00 0.3146358E+01 0.3554325E-02 0.9387115E-01 -0.1089292E+00 -0.1505801E-01
112 1.496324 -2.687017 1.951993 0.7850768E-01 0.3152526E+00 0.2888218E+00 0.3146358E+01 0.3554325E-02 0.9387115E-01 -0.1089292E+00 -0.1505801E-01
116 2.731621 -1.561582 -1.977188 0.1864050E+00 0.7228370E+00 0.1896224E+01 0.5798764E+01 0.4318537E-01 0.2951212E+00 -0.4095332E+00 -0.1144120E+00
117 2.731621 -1.561582 1.977188 0.1864050E+00 0.7228370E+00 0.1896224E+01 0.5798764E+01 0.4318537E-01 0.2951212E+00 -0.4095332E+00 -0.1144120E+00
118 -0.978419 -0.197335 -3.450466 0.2266665E+00 0.8791496E+00 0.2865958E+01 0.6604847E+01 0.1670256E-01 0.3884686E+00 -0.5571498E+00 -0.1686812E+00
119 -0.978419 -0.197335 3.450466 0.2266665E+00 0.8791496E+00 0.2865958E+01 0.6604847E+01 0.1670256E-01 0.3884686E+00 -0.5571498E+00 -0.1686812E+00
122 2.735073 1.887372 0.702286 0.1714048E+00 0.7102295E+00 0.1678610E+01 0.5131601E+01 0.2881923E-01 0.2702305E+00 -0.3629037E+00 -0.9267315E-01
123 1.869310 3.033988 -0.702717 0.1237530E+00 0.4941691E+00 0.7956679E+00 0.4285459E+01 0.2897219E-01 0.1706007E+00 -0.2176592E+00 -0.4705846E-01
124 1.869310 3.033988 0.702717 0.1237530E+00 0.4941691E+00 0.7956679E+00 0.4285459E+01 0.2897219E-01 0.1706007E+00 -0.2176592E+00 -0.4705846E-01
125 3.934713 -0.663813 -2.248495 0.2333233E+00 0.8341155E+00 0.2868325E+01 0.7305508E+01 0.2661376E-02 0.3929208E+00 -0.5773127E+00 -0.1843919E+00
126 3.934713 -0.663813 2.248495 0.2333233E+00 0.8341155E+00 0.2868325E+01 0.7305508E+01 0.2661376E-02 0.3929208E+00 -0.5773127E+00 -0.1843919E+00
127 -0.745141 3.774310 2.302367 0.2383950E+00 0.8759931E+00 0.3067436E+01 0.7210094E+01 0.4571745E-02 0.4091652E+00 -0.5993322E+00 -0.1901669E+00
128 -0.745141 3.774310 -2.302367 0.2383950E+00 0.8759931E+00 0.3067436E+01 0.7210094E+01 0.4571745E-02 0.4091652E+00 -0.5993322E+00 -0.1901669E+00
130 0.414317 -1.858928 1.535710 0.4416593E-01 0.1716503E+00 0.7400727E-01 0.2215377E+01 0.1795103E-01 0.4445297E-01 -0.4599336E-01 -0.1540399E-02
134 0.130930 -1.143005 -3.559443 0.1415999E+00 0.5500091E+00 0.1050510E+01 0.4819641E+01 0.3456755E-01 0.2021201E+00 -0.2667380E+00 -0.6461785E-01
135 0.130930 -1.143005 3.559443 0.1415999E+00 0.5500091E+00 0.1050510E+01 0.4819641E+01 0.3456755E-01 0.2021201E+00 -0.2667380E+00 -0.6461785E-01
136 3.185738 -0.734551 -0.891862 0.1385025E+00 0.5862818E+00 0.1081171E+01 0.4357822E+01 0.1102201E-01 0.2041683E+00 -0.2617661E+00 -0.5759783E-01
137 -1.958311 0.835497 -0.723924 0.4529228E-01 0.1198430E+00 0.8110226E-01 0.3309080E+01 0.4063243E-02 0.3649760E-01 -0.4303444E-01 -0.6536839E-02
138 -1.958311 0.835497 0.723924 0.4529228E-01 0.1198430E+00 0.8110226E-01 0.3309080E+01 0.4063243E-02 0.3649760E-01 -0.4303444E-01 -0.6536839E-02
139 -0.828796 -0.040240 0.000000 0.2156942E+00 0.8493885E+00 0.2811011E+01 0.6293675E+01 0.5108280E-02 0.3643054E+00 -0.5162637E+00 -0.1519583E+00
140 0.482928 3.276382 -1.508650 0.1513611E+00 0.5977941E+00 0.1225195E+01 0.4955476E+01 0.3698995E-01 0.2230638E+00 -0.2966791E+00 -0.7361526E-01
141 0.482928 3.276382 1.508650 0.1513611E+00 0.5977941E+00 0.1225195E+01 0.4955476E+01 0.3698995E-01 0.2230638E+00 -0.2966791E+00 -0.7361526E-01
142 0.641786 -3.923983 -2.210633 0.2283359E+00 0.8416897E+00 0.2805652E+01 0.6983687E+01 0.1647998E-01 0.3852023E+00 -0.5599823E+00 -0.1747799E+00
143 3.185738 -0.734551 0.891862 0.1385025E+00 0.5862818E+00 0.1081171E+01 0.4357822E+01 0.1102201E-01 0.2041683E+00 -0.2617661E+00 -0.5759783E-01
144 0.012554 0.847972 3.266696 0.1292800E+00 0.5353223E+00 0.9164721E+00 0.4254841E+01 0.2707014E-02 0.1841250E+00 -0.2344194E+00 -0.5029443E-01
145 2.735073 1.887372 -0.702286 0.1714048E+00 0.7102295E+00 0.1678610E+01 0.5131601E+01 0.2881923E-01 0.2702305E+00 -0.3629037E+00 -0.9267315E-01
146 -0.010497 0.570897 -0.000000 0.1838656E+00 0.5365046E+00 0.1541753E+01 0.7636142E+01 0.2745061E-02 0.2601185E+00 -0.3861108E+00 -0.1259923E+00
147 -0.698868 3.496106 -0.801749 0.1376066E+00 0.5417406E+00 0.9911196E+00 0.4665382E+01 0.3374474E-01 0.1955996E+00 -0.2557640E+00 -0.6016440E-01
148 -0.698868 3.496106 0.801749 0.1376066E+00 0.5417406E+00 0.9911196E+00 0.4665382E+01 0.3374474E-01 0.1955996E+00 -0.2557640E+00 -0.6016440E-01
149 3.230361 3.146391 -0.000000 0.2360263E+00 0.8619135E+00 0.2990725E+01 0.7206927E+01 0.2905070E-03 0.4024751E+00 -0.5894718E+00 -0.1869967E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -1.826479 2.364792 -0.000000 0.7240506E-02 0.3131901E-01 0.8457955E-03 0.5962385E+00 -0.1510127E+01 0.5997901E-02 -0.4166050E-02 0.1831851E-02
55 0.901236 2.434598 0.605375 0.2498324E-01 0.9873273E-01 0.1348918E-01 0.1490161E+01 -0.4601487E+01 0.2258578E-01 -0.2048837E-01 0.2097407E-02
56 0.901236 2.434598 -0.605375 0.2498324E-01 0.9873273E-01 0.1348918E-01 0.1490161E+01 -0.4601487E+01 0.2258578E-01 -0.2048837E-01 0.2097407E-02
57 -1.086088 1.379329 -0.704610 0.1262953E-01 0.5363538E-01 0.2527331E-02 0.8799820E+00 -0.1571511E+01 0.1090582E-01 -0.8402796E-02 0.2503024E-02
58 -1.086088 1.379329 0.704610 0.1262953E-01 0.5363538E-01 0.2527331E-02 0.8799820E+00 -0.1571511E+01 0.1090582E-01 -0.8402796E-02 0.2503024E-02
60 -0.323868 2.655360 0.000000 0.2451937E-01 0.9252607E-01 0.1183081E-01 0.1541220E+01 -0.4241896E+01 0.2136280E-01 -0.1959409E-01 0.1768714E-02
64 0.102472 0.895581 1.583694 0.8378118E-02 0.3470667E-01 0.9284324E-03 0.6861901E+00 -0.1406353E+01 0.6776751E-02 -0.4876836E-02 0.1899915E-02
74 1.485579 0.602948 -0.909677 0.6369522E-02 0.2525471E-01 0.4815180E-03 0.5971943E+00 -0.1385671E+01 0.4837533E-02 -0.3361389E-02 0.1476144E-02
76 1.499359 1.456195 -2.136272 0.4747484E-02 0.1935242E-01 0.4456788E-03 0.4775114E+00 -0.3792178E+01 0.3610445E-02 -0.2382785E-02 0.1227660E-02
79 1.499359 1.456195 2.136272 0.4747484E-02 0.1935242E-01 0.4456788E-03 0.4775114E+00 -0.3792178E+01 0.3610445E-02 -0.2382785E-02 0.1227660E-02
80 1.485579 0.602948 0.909677 0.6369522E-02 0.2525471E-01 0.4815180E-03 0.5971943E+00 -0.1385671E+01 0.4837533E-02 -0.3361389E-02 0.1476144E-02
81 2.084461 -2.038877 -0.000000 0.4111602E-02 0.1693658E-01 0.3089106E-03 0.4293445E+00 -0.2347910E+01 0.3125748E-02 -0.2017350E-02 0.1108397E-02
84 1.652769 -0.658338 0.000000 0.6195148E-02 0.2445821E-01 0.4797532E-03 0.5887641E+00 -0.1449433E+01 0.4676373E-02 -0.3238194E-02 0.1438179E-02
87 3.045132 0.601527 0.000000 0.1306713E-01 0.6447861E-01 0.2842909E-02 0.7747556E+00 -0.1288109E+01 0.1282790E-01 -0.9536147E-02 0.3291752E-02
93 -1.408568 -0.072436 1.682001 0.5370890E-02 0.2095173E-01 0.4707352E-03 0.5417560E+00 -0.2290317E+01 0.3964902E-02 -0.2691871E-02 0.1273031E-02
94 -1.466008 1.095722 -2.517686 0.8024920E-02 0.3604954E-01 0.1086392E-02 0.6148672E+00 -0.1493502E+01 0.6931826E-02 -0.4851268E-02 0.2080558E-02
95 -1.466008 1.095722 2.517686 0.8024920E-02 0.3604954E-01 0.1086392E-02 0.6148672E+00 -0.1493502E+01 0.6931826E-02 -0.4851268E-02 0.2080558E-02
96 -1.408568 -0.072436 -1.682001 0.5370890E-02 0.2095173E-01 0.4707352E-03 0.5417560E+00 -0.2290317E+01 0.3964902E-02 -0.2691871E-02 0.1273031E-02
99 1.512159 -1.454236 -2.871085 0.1226600E-01 0.5694909E-01 0.2117265E-02 0.7894010E+00 -0.1247642E+01 0.1136467E-01 -0.8492064E-02 0.2872605E-02
100 1.512159 -1.454236 2.871085 0.1226600E-01 0.5694909E-01 0.2117265E-02 0.7894010E+00 -0.1247642E+01 0.1136467E-01 -0.8492064E-02 0.2872605E-02
107 0.102472 0.895581 -1.583694 0.8378118E-02 0.3470667E-01 0.9284324E-03 0.6861901E+00 -0.1406353E+01 0.6776751E-02 -0.4876836E-02 0.1899915E-02
108 1.320994 -0.422287 -2.228493 0.2021249E-01 0.7740475E-01 0.8548414E-02 0.1335197E+01 -0.7261568E+01 0.1720707E-01 -0.1506294E-01 0.2144121E-02
109 1.320994 -0.422287 2.228493 0.2021249E-01 0.7740475E-01 0.8548414E-02 0.1335197E+01 -0.7261568E+01 0.1720707E-01 -0.1506294E-01 0.2144121E-02
113 1.482673 -1.461034 -1.647110 0.2011116E-01 0.7707236E-01 0.8450597E-02 0.1329769E+01 -0.6867320E+01 0.1711575E-01 -0.1496340E-01 0.2152345E-02
114 1.482673 -1.461034 1.647110 0.2011116E-01 0.7707236E-01 0.8450597E-02 0.1329769E+01 -0.6867320E+01 0.1711575E-01 -0.1496340E-01 0.2152345E-02
120 0.586057 3.428180 0.000000 0.1283508E-01 0.6118556E-01 0.2272280E-02 0.7924315E+00 -0.1179721E+01 0.1221782E-01 -0.9139245E-02 0.3078573E-02
131 0.506590 -1.756760 0.000000 0.9109514E-02 0.3962517E-01 0.1201821E-02 0.6909829E+00 -0.1401022E+01 0.7745042E-02 -0.5583791E-02 0.2161251E-02
132 0.301011 -1.292750 -2.411331 0.2552408E-01 0.1022140E+00 0.1474002E-01 0.1491717E+01 -0.5742605E+01 0.2338877E-01 -0.2122403E-01 0.2164737E-02
133 0.301011 -1.292750 2.411331 0.2552408E-01 0.1022140E+00 0.1474002E-01 0.1491717E+01 -0.5742605E+01 0.2338877E-01 -0.2122403E-01 0.2164737E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.476428 1.961484 -0.000000 0.6572082E-02 0.2852543E-01 0.3773410E-03 0.5570394E+00 -0.5612230E+00 0.5416312E-02 -0.3701268E-02 0.1715044E-02
59 -1.028899 0.595623 -1.758711 0.4437129E-02 0.1799181E-01 0.1312738E-03 0.4588896E+00 -0.6003180E+00 0.3342647E-02 -0.2187339E-02 0.1155307E-02
61 -1.028899 0.595623 1.758711 0.4437129E-02 0.1799181E-01 0.1312738E-03 0.4588896E+00 -0.6003180E+00 0.3342647E-02 -0.2187339E-02 0.1155307E-02
72 1.291582 -1.284820 -2.510951 0.1123154E-01 0.5023806E-01 0.9176320E-03 0.7726430E+00 -0.3092980E+00 0.9990348E-02 -0.7421179E-02 0.2569168E-02
75 1.185781 1.034269 1.680855 0.3821583E-02 0.1580601E-01 0.1046845E-03 0.4072518E+00 -0.1825437E+00 0.2902545E-02 -0.1853587E-02 0.1048958E-02
77 1.185781 1.034269 -1.680855 0.3821583E-02 0.1580601E-01 0.1046845E-03 0.4072518E+00 -0.1825437E+00 0.2902545E-02 -0.1853587E-02 0.1048958E-02
88 1.793230 0.265378 -0.000000 0.3953363E-02 0.1571485E-01 0.1050461E-03 0.4334250E+00 -0.3969047E+00 0.2902942E-02 -0.1877172E-02 0.1025771E-02
115 1.662039 -1.619953 -0.000000 0.3594934E-02 0.1498947E-01 0.1066024E-03 0.3878332E+00 -0.1458140E+00 0.2740471E-02 -0.1733574E-02 0.1006897E-02
121 1.291582 -1.284820 2.510951 0.1123154E-01 0.5023806E-01 0.9176320E-03 0.7726430E+00 -0.3092980E+00 0.9990348E-02 -0.7421179E-02 0.2569168E-02
129 0.528822 3.085322 -0.000000 0.1231842E-01 0.5647272E-01 0.1213429E-02 0.8017382E+00 -0.5885011E+00 0.1129864E-01 -0.8479089E-02 0.2819546E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 73 1 13 2.419815 2.420973 27
2 69 1 24 1.935797 1.936150 23
3 98 1 26 1.759676 1.759699 21
4 111 1 33 2.183214 2.183732 25
5 70 1 39 1.963273 1.963856 24
6 142 1 41 1.762446 1.762471 22
7 106 2 5 1.760549 1.760580 22
8 53 3 15 2.465390 2.466573 29
9 63 3 23 1.933115 1.934354 23
10 65 3 25 1.915653 1.916123 23
11 148 3 34 1.958505 1.959030 23
12 141 3 40 1.919991 1.920500 23
13 127 3 43 1.745425 1.745432 23
14 85 4 16 2.693907 2.694746 31
15 143 4 22 1.943373 1.943785 23
16 91 4 27 2.049300 2.049683 24
17 117 4 35 1.839074 1.839393 23
18 86 4 38 1.861072 1.861481 22
19 126 4 44 1.754554 1.754567 21
20 105 5 13 2.475892 2.477118 29
21 110 5 18 1.971074 1.971376 23
22 118 5 28 1.764624 1.764680 22
23 89 5 29 2.120563 2.121074 25
24 134 5 39 1.946081 1.946603 23
25 149 6 8 1.749717 1.749724 22
26 78 6 15 2.466351 2.467531 29
27 145 6 20 1.862943 1.863371 22
28 122 6 27 1.862943 1.863371 22
29 123 6 31 1.999742 2.000306 23
30 124 6 40 1.999742 2.000305 23
31 104 7 9 1.760549 1.760581 25
32 103 7 16 2.475892 2.477119 29
33 119 7 19 1.764624 1.764680 22
34 144 7 25 1.971074 1.971375 23
35 135 7 32 1.946081 1.946601 23
36 92 7 38 2.120563 2.121072 25
37 130 10 16 2.419815 2.420972 27
38 97 10 17 1.759676 1.759699 21
39 67 10 24 1.935797 1.936150 23
40 71 10 32 1.963273 1.963856 25
41 112 10 35 2.183214 2.183731 25
42 68 10 37 1.762446 1.762469 22
43 83 11 13 2.693907 2.694747 31
44 90 11 20 2.049300 2.049683 24
45 136 11 22 1.943373 1.943831 25
46 82 11 29 1.861072 1.861481 23
47 116 11 33 1.839074 1.839392 23
48 125 11 42 1.754554 1.754568 21
49 51 12 15 2.465390 2.466571 29
50 66 12 18 1.915653 1.916124 23
51 62 12 21 1.933115 1.934355 23
52 128 12 30 1.745425 1.745430 22
53 140 12 31 1.919991 1.920501 23
54 147 12 34 1.958505 1.959031 23
55 101 13 36 1.579782 1.579792 19
56 139 14 36 1.530797 1.530867 21
57 138 14 45 1.721198 1.726632 22
58 137 14 46 1.721198 1.726632 22
59 146 15 36 1.603449 1.603477 21
60 102 16 36 1.579782 1.579790 19
61 50 19 23 2.977906 2.984820 33
62 47 21 28 2.977906 2.984822 33
63 48 21 46 1.007759 1.007834 20
64 49 23 45 1.007759 1.007833 20

Timing

Factor
Cpu 15138.17
System 757.08
Elapsed 16264.36


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