GENERAL INFO

Title: /AsMoW As01Mo06W03O34-2H-iso-122430
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115846
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo6O34W3
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: -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 0.53
System 0.04
Elapsed 0.99

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.04
Elapsed 1.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.17
System 0.04
Elapsed 1.68

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.26

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 2.03

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -283.7010 eV
Kinetic Energy 357.3429 eV
Coulomb (Steric+OrbInt) Energy -75.4386 eV
XC Energy -326.2684 eV
Solvation -60.9719 eV
Total Bonding Energy -389.0370 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000068385
Orthogonalized Fragments: 0.00035627345878
SCF: 0.00019306609493

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
-21.13918974 -0.20697058 -1.50210826 21.19350158

Quadrupole moment

XX YY ZZ XY XZ YZ
71.02382297 19.03793933 -1.31572843 -35.18725643 2.45072136 -35.83656655

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.578620 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.267 40.303 202.421 290.991
Internal Energy (kcal.mol-1): 0.889 0.889 114.798 116.576
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 188.685 194.647
G (kJ.mol-1 // kcal.mol-1) -37409.1 // -8941

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.332764 -3.020772 -1.854474
Mo 3.025750 -0.548927 2.000621
Mo 2.481292 2.569997 -0.112773
Mo -0.082849 -0.119201 3.655406
Mo 3.105997 -0.715036 -1.843505
Mo -0.662408 3.055913 -1.698997
O 0.062590 0.197420 -5.359716
O 3.909524 3.578204 -0.041094
O -0.052148 0.128125 5.392092
O 0.528550 -0.753696 -1.371185
O -1.974544 -0.369128 0.004652
O 0.134127 1.590017 0.004814
O 0.492412 -0.760854 1.409213
O -1.280472 -3.217330 1.648849
O 0.126169 1.758737 -2.928455
O -1.804601 -0.191993 3.252206
O 2.927724 1.288155 -1.384357
O -2.225388 2.214176 -1.735924
O 3.383742 -0.927837 -0.034529
O -2.179542 2.203602 1.779861
O 0.886887 -3.217548 -0.020316
O 0.103728 1.696657 2.973500
O -1.387993 -3.153145 -1.596453
O 2.846161 1.254421 1.264206
O -1.738961 -0.077754 -3.172045
O 2.069161 -0.060924 -3.452098
O -0.901796 4.455737 -2.729505
O 1.361420 3.532485 -1.267837
O 0.273469 -2.047395 3.586023
O 2.481673 -2.392201 -2.194403
O -0.967170 3.923905 0.079815
O 2.515623 -2.329186 2.046298
O 0.953334 -4.597066 2.497333
O 2.109289 -0.067753 3.515552
O 0.145580 -1.979200 -3.580503
O 1.392600 3.471597 1.382393
O 0.766286 -4.582040 -2.539711
O 4.723693 -0.720194 -2.512063
O -0.768901 4.442076 2.836641
O 4.695233 -0.575328 2.532319
W -0.425501 3.112064 1.744802
W 0.173410 -0.063642 -3.628431
W 0.453856 -3.017336 1.880906
As -0.349076 -0.097476 0.011379
H -2.144991 1.255946 2.066083
H -2.003903 0.614626 -2.506592

Total CPs

Type CP Number
3,-3 46
3,+1 31
3,-1 67
3,+3 9

CP type: (3,-3) Atom

CP # x y z rho
1 0.332764 -3.020772 -1.854474 0.1240649E+06
2 3.025750 -0.548927 2.000621 0.1240651E+06
3 2.481292 2.569997 -0.112773 0.1240651E+06
4 -0.082849 -0.119201 3.655406 0.1240650E+06
5 3.105997 -0.715036 -1.843505 0.1240650E+06
6 -0.662408 3.055913 -1.698997 0.1240649E+06
7 0.062590 0.197420 -5.359716 0.3192463E+03
8 3.909524 3.578204 -0.041094 0.3193475E+03
9 -0.052148 0.128125 5.392092 0.3193421E+03
10 0.528550 -0.753696 -1.371185 0.3190228E+03
11 -1.974544 -0.369128 0.004652 0.3192685E+03
12 0.134127 1.590017 0.004814 0.3190203E+03
13 0.492412 -0.760854 1.409213 0.3190205E+03
14 -1.280472 -3.217330 1.648849 0.3192605E+03
15 0.126169 1.758737 -2.928455 0.3189083E+03
16 -1.804601 -0.191993 3.252206 0.3193452E+03
17 2.927724 1.288155 -1.384357 0.3190404E+03
18 -2.225388 2.214176 -1.735924 0.3193369E+03
19 3.383742 -0.927837 -0.034529 0.3190522E+03
20 -2.179542 2.203602 1.779861 0.3186953E+03
21 0.886887 -3.217548 -0.020316 0.3188847E+03
22 0.103728 1.696657 2.973500 0.3189023E+03
23 -1.387993 -3.153145 -1.596453 0.3194180E+03
24 2.846161 1.254421 1.264206 0.3189855E+03
25 -1.738961 -0.077754 -3.172045 0.3187020E+03
26 2.069161 -0.060924 -3.452098 0.3189882E+03
27 -0.901796 4.455737 -2.729505 0.3193457E+03
28 1.361420 3.532485 -1.267837 0.3190996E+03
29 0.273469 -2.047395 3.586023 0.3189694E+03
30 2.481673 -2.392201 -2.194403 0.3191690E+03
31 -0.967170 3.923905 0.079815 0.3189780E+03
32 2.515623 -2.329186 2.046298 0.3191001E+03
33 0.953334 -4.597066 2.497333 0.3192036E+03
34 2.109289 -0.067753 3.515552 0.3191351E+03
35 0.145580 -1.979200 -3.580503 0.3189806E+03
36 1.392600 3.471597 1.382393 0.3190057E+03
37 0.766286 -4.582040 -2.539711 0.3193346E+03
38 4.723693 -0.720194 -2.512063 0.3193462E+03
39 -0.768901 4.442076 2.836641 0.3192438E+03
40 4.695233 -0.575328 2.532319 0.3193362E+03
41 -0.425501 3.112064 1.744802 0.4361415E+07
42 0.173410 -0.063642 -3.628431 0.4361415E+07
43 0.453856 -3.017336 1.880906 0.4361415E+07
44 -0.349076 -0.097476 0.011379 0.4276106E+05
45 -2.144991 1.255946 2.066083 0.4508479E+00
46 -2.003903 0.614626 -2.506592 0.4441481E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 0.089981 0.889415 -1.557234 0.8225019E-02 0.3235297E-01 0.7766380E-03 0.7138285E+00 -0.1367449E+01 0.6354431E-02 -0.4620620E-02 0.1733811E-02
48 -1.244808 1.310017 -2.542215 0.1343458E-01 0.6214406E-01 0.2912201E-02 0.8418872E+00 -0.1385065E+01 0.1253727E-01 -0.9538529E-02 0.2998743E-02
53 -1.880434 0.578321 -1.375655 0.6771651E-02 0.2395483E-01 0.5432881E-03 0.6972326E+00 -0.1707837E+01 0.4688392E-02 -0.3388076E-02 0.1300315E-02
55 -1.408355 1.081620 0.908477 0.7828510E-02 0.2865382E-01 0.8101340E-03 0.7422711E+00 -0.1814567E+01 0.5661841E-02 -0.4160227E-02 0.1501614E-02
58 -1.508376 1.079032 -0.865725 0.7427715E-02 0.2668015E-01 0.7648505E-03 0.7303263E+00 -0.2126423E+01 0.5258575E-02 -0.3847114E-02 0.1411462E-02
60 1.588416 -0.507610 -2.163075 0.2117229E-01 0.7842619E-01 0.6893170E-02 0.1423743E+01 -0.2124725E+01 0.1772348E-01 -0.1584041E-01 0.1883068E-02
61 -1.247243 -0.112642 -1.613717 0.7205679E-02 0.2641973E-01 0.7033191E-03 0.7011480E+00 -0.1888352E+01 0.5175127E-02 -0.3745322E-02 0.1429805E-02
62 1.247913 -0.404259 2.461351 0.2019382E-01 0.7627823E-01 0.8201558E-02 0.1352831E+01 -0.5586746E+01 0.1701268E-01 -0.1495581E-01 0.2056872E-02
63 1.396261 0.697277 -0.896690 0.5742068E-02 0.2218885E-01 0.3621802E-03 0.5718194E+00 -0.1360673E+01 0.4226809E-02 -0.2906405E-02 0.1320403E-02
65 -1.424413 -0.169532 1.660977 0.6274994E-02 0.2224462E-01 0.5562021E-03 0.6613179E+00 -0.2610229E+01 0.4320386E-02 -0.3079616E-02 0.1240770E-02
69 1.337877 0.656121 0.871720 0.6416867E-02 0.2529904E-01 0.4793381E-03 0.6035513E+00 -0.1379073E+01 0.4852726E-02 -0.3380692E-02 0.1472034E-02
70 1.501131 1.241772 2.230146 0.5306946E-02 0.2199795E-01 0.5325636E-03 0.5057922E+00 -0.2427649E+01 0.4129924E-02 -0.2760361E-02 0.1369563E-02
74 -1.274404 1.152441 2.624272 0.1245822E-01 0.5616891E-01 0.2356603E-02 0.8213795E+00 -0.1373893E+01 0.1128382E-01 -0.8525408E-02 0.2758409E-02
81 -0.432015 2.726702 -0.132956 0.2766303E-01 0.1088866E+00 0.1608998E-01 0.1601296E+01 -0.3718010E+01 0.2541275E-01 -0.2360385E-01 0.1808897E-02
87 0.538039 3.426142 0.027380 0.1182761E-01 0.5437690E-01 0.1740265E-02 0.7780853E+00 -0.1148738E+01 0.1082573E-01 -0.8057230E-02 0.2768497E-02
91 0.459320 -1.709997 0.015441 0.9697998E-02 0.3893655E-01 0.1171791E-02 0.7805352E+00 -0.1408408E+01 0.7755732E-02 -0.5777325E-02 0.1978407E-02
92 0.063267 0.882034 1.574510 0.8227666E-02 0.3247378E-01 0.7922495E-03 0.7115543E+00 -0.1379523E+01 0.6375083E-02 -0.4631720E-02 0.1743363E-02
94 1.457897 -1.452077 -2.880280 0.1135671E-01 0.5190986E-01 0.1624241E-02 0.7617008E+00 -0.1166785E+01 0.1029913E-01 -0.7620803E-02 0.2678331E-02
95 1.442969 -1.623475 -1.753157 0.2181364E-01 0.8505047E-01 0.1054345E-01 0.1379802E+01 -0.9116166E+01 0.1906478E-01 -0.1686694E-01 0.2197838E-02
97 0.292967 -1.187917 2.579861 0.2918943E-01 0.1154246E+00 0.1742678E-01 0.1652054E+01 -0.3163144E+01 0.2718275E-01 -0.2550935E-01 0.1673399E-02
101 0.318204 -1.464564 -2.390783 0.2907137E-01 0.1164903E+00 0.1911594E-01 0.1625921E+01 -0.4786447E+01 0.2730687E-01 -0.2549118E-01 0.1815692E-02
102 1.543798 1.336907 -2.231765 0.5627456E-02 0.2316767E-01 0.6355135E-03 0.5295629E+00 -0.3280591E+01 0.4372476E-02 -0.2953034E-02 0.1419442E-02
112 0.775874 2.511516 -0.621367 0.2409437E-01 0.9646909E-01 0.1399646E-01 0.1435768E+01 -0.3220479E+02 0.2184932E-01 -0.1958136E-01 0.2267956E-02
117 1.451240 1.734228 -1.974132 0.5574838E-02 0.2321788E-01 0.5976116E-03 0.5202089E+00 -0.2454100E+01 0.4372903E-02 -0.2941336E-02 0.1431567E-02
121 1.667019 -0.730182 0.052671 0.5230325E-02 0.1998401E-01 0.2998827E-03 0.5434317E+00 -0.1379861E+01 0.3783166E-02 -0.2570330E-02 0.1212837E-02
123 1.507648 -1.418889 2.907748 0.1141342E-01 0.5171277E-01 0.1643192E-02 0.7709770E+00 -0.1186079E+01 0.1028002E-01 -0.7631844E-02 0.2648174E-02
124 2.106229 -2.044656 0.039209 0.4338512E-02 0.1743203E-01 0.3647941E-03 0.4562118E+00 -0.4381639E+01 0.3236701E-02 -0.2115394E-02 0.1121307E-02
128 1.653705 -1.273395 1.727372 0.2335835E-01 0.8901480E-01 0.1056028E-01 0.1477592E+01 -0.3581609E+01 0.2031612E-01 -0.1837853E-01 0.1937584E-02
132 3.031298 0.532062 -0.058186 0.1190432E-01 0.5831398E-01 0.2295206E-02 0.7334123E+00 -0.1268839E+01 0.1150101E-01 -0.8423515E-02 0.3077491E-02
143 1.038498 2.441252 0.478651 0.2265062E-01 0.8528243E-01 0.8164201E-02 0.1465167E+01 -0.2125138E+01 0.1942011E-01 -0.1751962E-01 0.1900496E-02
144 -1.794368 0.180679 1.615512 0.6151560E-02 0.2095680E-01 0.4319049E-03 0.6790947E+00 -0.1813774E+01 0.4085786E-02 -0.2932371E-02 0.1153415E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -1.677034 -0.135619 1.646382 0.6339065E-02 0.2212182E-01 0.6924882E-03 0.6763442E+00 0.7183448E+00 0.4310384E-02 -0.3090315E-02 0.1220070E-02
50 -1.759142 -0.005000 -1.544874 0.7835423E-02 0.2869346E-01 0.1308629E-02 0.7423369E+00 0.2992913E+00 0.5669752E-02 -0.4166139E-02 0.1503613E-02
51 -1.997963 0.769769 2.506872 0.2784384E-01 0.9170285E-01 0.3027892E-01 0.1922112E+01 0.1589238E-01 0.2262811E-01 -0.2233050E-01 0.2976046E-03
52 -2.057852 1.175259 -2.260084 0.3615843E-01 0.1111867E+00 0.5356985E-01 0.2450433E+01 0.1231370E-01 0.2988343E-01 -0.3197019E-01 -0.2086757E-02
54 -1.912356 0.936044 -0.929479 0.7799181E-02 0.2814683E-01 0.1275415E-02 0.7509286E+00 0.4368058E+00 0.5571816E-02 -0.4106924E-02 0.1464892E-02
56 -1.937848 0.807634 1.039917 0.8919245E-02 0.3253227E-01 0.1791075E-02 0.8125417E+00 0.1975424E+00 0.6523454E-02 -0.4913841E-02 0.1609613E-02
57 1.281914 2.052043 -0.053851 0.3185976E-01 0.1246687E+00 0.3421631E-01 0.1769810E+01 0.7288756E-01 0.2997144E-01 -0.2877571E-01 0.1195730E-02
64 -1.141211 -0.229690 0.007860 0.2068433E+00 0.5977885E+00 0.1708717E+01 0.8339398E+01 0.2129206E-02 0.3073479E+00 -0.4652487E+00 -0.1579008E+00
66 -0.999728 -0.156489 3.435699 0.2092203E+00 0.7981642E+00 0.2375187E+01 0.6365913E+01 0.1614701E-01 0.3447375E+00 -0.4899340E+00 -0.1451965E+00
71 -1.492236 2.601703 -1.716954 0.2061088E+00 0.7966425E+00 0.2322644E+01 0.6220766E+01 0.1836009E-01 0.3392624E+00 -0.4793641E+00 -0.1401017E+00
72 -0.151163 2.302995 0.858500 0.4998760E-01 0.1917892E+00 0.9552607E-01 0.2437209E+01 0.1767696E-01 0.5144114E-01 -0.5493497E-01 -0.3493829E-02
73 -1.339465 2.605881 1.766861 0.1341542E+00 0.5134037E+00 0.9235052E+00 0.4718762E+01 0.1115224E+00 0.1865102E+00 -0.2446695E+00 -0.5815928E-01
75 0.674715 -3.111080 0.868775 0.1329145E+00 0.5481933E+00 0.9695747E+00 0.4351445E+01 0.5331391E-02 0.1907586E+00 -0.2444689E+00 -0.5371028E-01
76 -0.586634 -3.089186 -1.717852 0.2222307E+00 0.8482004E+00 0.2716936E+01 0.6624016E+01 0.1002387E-01 0.3754706E+00 -0.5388912E+00 -0.1634205E+00
78 -0.789157 3.804029 -2.247628 0.2173137E+00 0.8052401E+00 0.2528453E+01 0.6722016E+01 0.1463424E-01 0.3597415E+00 -0.5181730E+00 -0.1584315E+00
79 0.544770 3.289194 1.539983 0.1637829E+00 0.6580859E+00 0.1476201E+01 0.5133868E+01 0.6386468E-01 0.2504529E+00 -0.3363843E+00 -0.8593142E-01
80 -0.250765 2.360922 -2.335801 0.1283818E+00 0.5222305E+00 0.8727820E+00 0.4311117E+01 0.9726034E-02 0.1808466E+00 -0.2311356E+00 -0.5028900E-01
82 -0.833410 -0.053195 -3.365438 0.1374027E+00 0.5246685E+00 0.9720611E+00 0.4805300E+01 0.1103850E+00 0.1924943E+00 -0.2538215E+00 -0.6132719E-01
83 0.335582 -0.402308 -2.451741 0.4891448E-01 0.1878692E+00 0.9071229E-01 0.2399680E+01 0.2010164E-01 0.5009595E-01 -0.5322459E-01 -0.3128646E-02
84 -0.810942 3.494645 -0.755340 0.1167214E+00 0.4468171E+00 0.6712371E+00 0.4299332E+01 0.4014798E-01 0.1545118E+00 -0.1973193E+00 -0.4280753E-01
86 -0.710974 3.526697 0.851183 0.1481995E+00 0.5783336E+00 0.1164233E+01 0.4945149E+01 0.5116845E-01 0.2155533E+00 -0.2865233E+00 -0.7096993E-01
88 -0.263502 2.281220 -0.832418 0.4731128E-01 0.1830554E+00 0.8728062E-01 0.2329727E+01 0.1235825E-01 0.4827878E-01 -0.5079371E-01 -0.2514930E-02
89 -0.610943 3.830284 2.333439 0.2327229E+00 0.8674917E+00 0.2948128E+01 0.6994333E+01 0.3831649E-02 0.3973955E+00 -0.5779181E+00 -0.1805226E+00
90 -0.482186 -3.123271 1.755919 0.2285897E+00 0.8854492E+00 0.2923075E+01 0.6650851E+01 0.7959717E-02 0.3929495E+00 -0.5645367E+00 -0.1715872E+00
93 1.447288 -2.676124 -2.024131 0.6147565E-01 0.2472359E+00 0.1679787E+00 0.2668948E+01 0.8327138E-02 0.6870015E-01 -0.7559132E-01 -0.6891170E-02
96 -0.154135 2.346944 2.387221 0.1376136E+00 0.5692315E+00 0.1042038E+01 0.4440447E+01 0.1418631E-01 0.2001903E+00 -0.2580728E+00 -0.5788248E-01
98 0.109423 -1.132390 3.596891 0.1292425E+00 0.4925188E+00 0.8349355E+00 0.4622381E+01 0.5298168E-01 0.1769452E+00 -0.2307607E+00 -0.5381551E-01
99 0.240109 -2.455467 -2.748307 0.1109740E+00 0.4200665E+00 0.5959203E+00 0.4204012E+01 0.3420095E-01 0.1435929E+00 -0.1821692E+00 -0.3857631E-01
100 0.156878 -1.082256 -3.583428 0.1535722E+00 0.5977411E+00 0.1254595E+01 0.5077160E+01 0.5737870E-01 0.2260746E+00 -0.3027140E+00 -0.7663937E-01
103 0.053540 -0.418360 0.682760 0.1617824E+00 0.3857319E+00 0.8745644E+00 0.8581165E+01 0.5189234E-02 0.2022065E+00 -0.3079801E+00 -0.1057735E+00
104 0.196587 -0.433555 2.489596 0.4480251E-01 0.1744034E+00 0.7716319E-01 0.2233034E+01 0.2851546E-01 0.4529427E-01 -0.4698769E-01 -0.1693415E-02
105 0.070326 -0.414412 -0.653298 0.1607931E+00 0.3805086E+00 0.8555422E+00 0.8610485E+01 0.4928060E-02 0.1999332E+00 -0.3047393E+00 -0.1048061E+00
106 0.113696 0.076578 -4.562952 0.2329914E+00 0.8661045E+00 0.2948367E+01 0.7019014E+01 0.3495242E-02 0.3976507E+00 -0.5787753E+00 -0.1811246E+00
107 0.397581 3.288949 -1.462295 0.8703087E-01 0.3505782E+00 0.3655243E+00 0.3359571E+01 0.1699480E-01 0.1075044E+00 -0.1273642E+00 -0.1985983E-01
109 0.614239 -3.111585 -0.882307 0.1366337E+00 0.5597664E+00 0.1007486E+01 0.4462067E+01 0.7174814E-02 0.1973659E+00 -0.2547901E+00 -0.5742426E-01
110 0.359892 -2.487035 2.774423 0.1343993E+00 0.5140701E+00 0.9269518E+00 0.4727005E+01 0.3944999E-01 0.1869288E+00 -0.2453402E+00 -0.5841133E-01
111 0.419352 -1.853905 -1.584704 0.5453821E-01 0.2086052E+00 0.1203035E+00 0.2590933E+01 0.2238104E-01 0.5728761E-01 -0.6242393E-01 -0.5136321E-02
113 0.011310 0.832448 3.281713 0.1295773E+00 0.5315375E+00 0.8988170E+00 0.4301575E+01 0.5658170E-02 0.1838583E+00 -0.2348321E+00 -0.5097389E-01
114 0.136971 0.898406 -3.241446 0.1361160E+00 0.5618085E+00 0.1012992E+01 0.4417806E+01 0.1297360E-01 0.1970498E+00 -0.2536474E+00 -0.5659766E-01
115 0.459084 -1.851757 1.612264 0.5949696E-01 0.2283190E+00 0.1453349E+00 0.2736712E+01 0.1998614E-01 0.6408831E-01 -0.7109687E-01 -0.7008554E-02
116 1.785004 -0.733885 -1.596296 0.2706866E-01 0.1047290E+00 0.2258764E-01 0.1605675E+01 0.7179637E-01 0.2446152E-01 -0.2274081E-01 0.1720718E-02
118 0.725024 -3.868391 2.214379 0.2251047E+00 0.8453348E+00 0.2760767E+01 0.6790348E+01 0.2100152E-01 0.3800607E+00 -0.5487877E+00 -0.1687270E+00
119 0.566702 -3.852587 -2.221967 0.2149069E+00 0.7985654E+00 0.2472744E+01 0.6653549E+01 0.2084069E-01 0.3544815E+00 -0.5093217E+00 -0.1548402E+00
120 1.181660 -0.066239 -3.515931 0.1571431E+00 0.6330791E+00 0.1353955E+01 0.4980972E+01 0.5607845E-01 0.2369027E+00 -0.3155357E+00 -0.7863297E-01
122 1.059670 -0.096656 3.562940 0.7233103E-01 0.2893222E+00 0.2399358E+00 0.2990697E+01 0.7788962E-02 0.8427351E-01 -0.9621645E-01 -0.1194294E-01
125 1.530333 -2.639107 1.961978 0.7954611E-01 0.3181107E+00 0.2967781E+00 0.3187131E+01 0.1250813E-01 0.9526262E-01 -0.1109976E+00 -0.1573495E-01
126 1.506995 1.489641 -2.129493 0.5650782E-02 0.2276593E-01 0.7392580E-03 0.5426362E+00 0.3033411E+01 0.4309056E-02 -0.2926629E-02 0.1382427E-02
129 1.728585 -0.662055 1.686884 0.2766558E-01 0.1086025E+00 0.2405313E-01 0.1605732E+01 0.1313796E+00 0.2536652E-01 -0.2358242E-01 0.1784105E-02
130 1.897141 3.026192 0.668616 0.1017486E+00 0.3974437E+00 0.5025898E+00 0.3844899E+01 0.1423898E-01 0.1299127E+00 -0.1604645E+00 -0.3055181E-01
133 2.920485 0.395199 1.596926 0.1268846E+00 0.5256302E+00 0.8624770E+00 0.4200307E+01 0.1687006E-01 0.1795970E+00 -0.2277865E+00 -0.4818950E-01
134 2.661827 1.864918 0.606948 0.1327130E+00 0.5534720E+00 0.9585534E+00 0.4299057E+01 0.5219160E-02 0.1913873E+00 -0.2444066E+00 -0.5301932E-01
135 2.710443 1.876144 -0.774788 0.1622669E+00 0.6624376E+00 0.1453815E+01 0.5021705E+01 0.3528226E-01 0.2490132E+00 -0.3324170E+00 -0.8340380E-01
136 3.200466 -0.738390 0.932308 0.8837170E-01 0.3710117E+00 0.3974605E+00 0.3256474E+01 0.4628101E-02 0.1121765E+00 -0.1316001E+00 -0.1942360E-01
137 2.739134 -1.489289 2.014688 0.1702306E+00 0.6417485E+00 0.1507108E+01 0.5614497E+01 0.4431982E-01 0.2570870E+00 -0.3537370E+00 -0.9664992E-01
138 2.544659 -0.367455 -2.674244 0.1107020E+00 0.4327070E+00 0.6072102E+00 0.4064544E+01 0.1141984E-01 0.1453994E+00 -0.1826220E+00 -0.3722261E-01
139 3.001195 0.331767 -1.593119 0.9787527E-01 0.4037099E+00 0.4880050E+00 0.3548123E+01 0.1154551E-01 0.1269688E+00 -0.1530102E+00 -0.2604136E-01
140 3.239787 -0.814250 -0.879627 0.1691888E+00 0.6925914E+00 0.1592234E+01 0.5149388E+01 0.3593576E-01 0.2640328E+00 -0.3549177E+00 -0.9088494E-01
141 2.525594 -0.293565 2.795858 0.1770761E+00 0.6797364E+00 0.1668281E+01 0.5660729E+01 0.5566585E-01 0.2736145E+00 -0.3772950E+00 -0.1036805E+00
142 3.243116 3.108881 -0.074126 0.2203710E+00 0.7895862E+00 0.2536473E+01 0.7016777E+01 0.3180748E-02 0.3624457E+00 -0.5274947E+00 -0.1650491E+00
145 -1.942582 0.458877 -2.656031 0.3188292E+00 -0.1607646E+01 0.5617705E+01 -0.6378024E+01 0.5179207E-02 0.1592926E+00 -0.7204968E+00 -0.5612042E+00
146 -0.118801 0.713956 0.009419 0.1639116E+00 0.3949040E+00 0.9094522E+00 0.8566516E+01 0.2752024E-02 0.2067737E+00 -0.3148213E+00 -0.1080477E+00
148 1.872090 3.067998 -0.718451 0.1608647E+00 0.6187973E+00 0.1353373E+01 0.5298659E+01 0.5434423E-01 0.2397494E+00 -0.3247994E+00 -0.8505005E-01
149 3.969423 -0.717983 -2.200955 0.2200351E+00 0.7841005E+00 0.2515798E+01 0.7047926E+01 0.2743203E-02 0.3609452E+00 -0.5258652E+00 -0.1649200E+00
150 3.916744 -0.563357 2.284581 0.2189391E+00 0.7823143E+00 0.2493732E+01 0.7005473E+01 0.4326821E-02 0.3587391E+00 -0.5218997E+00 -0.1631605E+00
151 -2.151054 1.469931 2.001129 0.3245809E+00 -0.1648006E+01 0.5833949E+01 -0.6410021E+01 0.5290693E-02 0.1654887E+00 -0.7429788E+00 -0.5774901E+00
152 -0.065104 0.011851 4.582312 0.2174096E+00 0.8025481E+00 0.2522494E+01 0.6749525E+01 0.1298144E-01 0.3594588E+00 -0.5182805E+00 -0.1588218E+00
153 2.758320 -1.600788 -2.027061 0.1830907E+00 0.6901590E+00 0.1766092E+01 0.5894422E+01 0.5289590E-01 0.2845302E+00 -0.3965206E+00 -0.1119904E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -0.947174 0.758117 -1.618723 0.4910498E-02 0.1849947E-01 0.1417018E-03 0.5284411E+00 -0.3439112E+00 0.3490572E-02 -0.2356279E-02 0.1134294E-02
67 1.137851 1.056758 -1.565800 0.4041396E-02 0.1639897E-01 0.1069023E-03 0.4308727E+00 -0.2540273E+00 0.3027572E-02 -0.1955403E-02 0.1072169E-02
68 -0.982142 0.663107 1.692040 0.4812780E-02 0.1789477E-01 0.1346632E-03 0.5282998E+00 -0.5081168E+00 0.3376370E-02 -0.2279048E-02 0.1097322E-02
77 1.093706 1.044657 1.603100 0.4159117E-02 0.1700774E-01 0.1216376E-03 0.4358146E+00 -0.2931105E+00 0.3143466E-02 -0.2034997E-02 0.1108469E-02
85 1.754032 0.220661 -0.036659 0.3365361E-02 0.1310319E-01 0.6541402E-04 0.3974557E+00 -0.3523921E+00 0.2400863E-02 -0.1525928E-02 0.8749352E-03
108 0.505819 3.217309 0.016169 0.1171609E-01 0.5306932E-01 0.1228021E-02 0.7847671E+00 -0.7525332E+00 0.1058018E-01 -0.7893031E-02 0.2687149E-02
127 1.378842 -1.305416 2.705155 0.1120529E-01 0.5001220E-01 0.1047874E-02 0.7731116E+00 -0.6636246E+00 0.9946409E-02 -0.7389768E-02 0.2556641E-02
131 1.671851 -1.560281 0.054068 0.3647647E-02 0.1491264E-01 0.1015480E-03 0.3994049E+00 -0.1780447E+00 0.2733614E-02 -0.1739068E-02 0.9945457E-03
147 1.363222 -1.371758 -2.683344 0.1121633E-01 0.5039498E-01 0.1100441E-02 0.7684999E+00 -0.7136102E+00 0.1001285E-01 -0.7426959E-02 0.2585893E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 111 1 13 2.326270 2.327675 27
2 109 1 24 1.926112 1.926634 25
3 76 1 26 1.745022 1.745064 23
4 93 1 33 2.264611 2.265164 27
5 99 1 39 2.024620 2.025339 24
6 119 1 41 1.759275 1.759314 24
7 106 2 5 1.754360 1.754370 23
8 72 3 15 2.378523 2.380300 33
9 73 3 23 1.975649 1.976926 28
10 96 3 25 1.947603 1.948159 25
11 86 3 34 1.929941 1.930474 25
12 79 3 40 1.888411 1.888895 26
13 89 3 43 1.754699 1.754709 26
14 129 4 16 2.610072 2.611546 33
15 136 4 22 2.100849 2.101385 30
16 133 4 27 1.956176 1.956908 28
17 137 4 35 1.852469 1.853022 22
18 141 4 38 1.834787 1.835150 24
19 150 4 44 1.752306 1.752337 22
20 83 5 13 2.386936 2.388774 27
21 114 5 18 1.952758 1.953337 25
22 82 5 28 1.966125 1.967304 25
23 120 5 29 1.903936 1.904463 28
24 100 5 39 1.916360 1.916917 24
25 142 6 8 1.749705 1.749725 24
26 57 6 15 2.546246 2.547872 33
27 135 6 20 1.859932 1.860511 26
28 134 6 27 1.939057 1.939699 27
29 148 6 31 1.874745 1.875356 23
30 130 6 40 2.057584 2.058258 29
31 152 7 9 1.754477 1.754507 23
32 104 7 16 2.405832 2.407294 27
33 66 7 19 1.769831 1.769930 25
34 113 7 25 1.948627 1.949115 27
35 98 7 32 1.962068 1.962802 23
36 122 7 38 2.197197 2.197915 30
37 115 10 16 2.305578 2.307048 27
38 90 10 17 1.761176 1.761199 23
39 75 10 24 1.960165 1.960571 26
40 110 10 32 1.969961 1.970484 25
41 125 10 35 2.179860 2.180409 28
42 118 10 37 1.767769 1.767785 24
43 116 11 13 2.620651 2.622153 32
44 139 11 20 2.062855 2.063404 25
45 140 11 22 1.842504 1.843054 22
46 138 11 29 2.022489 2.023207 25
47 153 11 33 1.823676 1.824076 24
48 149 11 42 1.750411 1.750437 24
49 88 12 15 2.384595 2.386166 27
50 80 12 18 1.953481 1.953966 24
51 71 12 21 1.775611 1.775790 25
52 78 12 30 1.754640 1.754668 24
53 107 12 31 2.123417 2.124066 27
54 84 12 34 2.002613 2.003444 24
55 105 13 36 1.764181 1.764206 23
56 49 14 19 3.256818 3.310461 37
57 54 14 21 3.125058 3.158311 37
58 56 14 23 3.132464 3.244465 36
59 50 14 28 3.198719 3.311565 37
60 64 14 36 1.648025 1.648036 23
61 146 15 36 1.755323 1.755354 23
62 103 16 36 1.761282 1.761315 24
63 126 18 20 3.233326 3.235796 35
64 51 19 45 1.902440 1.912904 27
65 52 21 46 1.789287 1.797061 25
66 151 23 45 0.990539 0.990625 20
67 145 28 46 0.996199 0.996281 17

Timing

Factor
Cpu 148776.65
System 316.33
Elapsed 149919.73


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