GENERAL INFO

Title: /SiTaW Si01Ta03W09O40-0H-iso-25200
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115378
Program: ADF 2019
Author: Buils, Jordi
Formula: O40SiTa3W9
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 0.61
System 0.02
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.05
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.02
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -402.3587 eV
Kinetic Energy 423.6460 eV
Coulomb (Steric+OrbInt) Energy -21.3256 eV
XC Energy -426.8983 eV
Solvation -57.6636 eV
Total Bonding Energy -484.6002 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000072558
Orthogonalized Fragments: 0.00053715911456
SCF: 0.00033958409313

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
-11.09151309 3.92697236 0.12678725 11.76685385

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.37872463 17.66885934 1.06412914 11.48627627 -3.80222587 0.89244836

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.744818 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.720 41.936 228.564 320.220
Internal Energy (kcal.mol-1): 0.889 0.889 123.707 125.484
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.076 228.037
G (kJ.mol-1 // kcal.mol-1) -46628.8 // -11144.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.166147 -2.550518 2.540844
W -0.069550 -2.535100 -2.528652
W 0.144947 2.534348 -2.539599
W -0.089256 2.520418 2.522382
W 2.555265 2.514867 -0.120399
W -2.524438 2.530598 0.119922
W -2.514691 -2.525666 -0.121132
W -2.520742 -0.124284 -2.524398
W -2.511144 0.115181 2.519809
Ta 2.612562 -2.551529 0.122407
Ta 2.580352 -0.154831 2.564128
Ta 2.577422 0.098111 -2.558277
O 0.961066 -0.964555 0.967015
O -0.938452 -0.952840 -0.952643
O 0.967948 0.952018 -0.940802
O -0.948180 0.949992 0.957411
O -3.023568 -1.121036 1.130281
O 3.110110 -1.216229 -1.223756
O -3.012969 1.134098 -1.130754
O 3.043036 1.226551 1.159845
O 1.119494 -1.194384 -3.099140
O 1.122581 1.201683 3.046955
O -1.163708 1.154453 -2.994381
O -1.159138 -1.131063 2.988009
O -1.164369 2.993696 -1.137058
O -1.173532 -2.984734 1.148003
O 1.110034 3.028809 1.126637
O 1.113077 -3.068382 -1.193691
O 3.517253 -1.569434 1.576117
O -3.448546 -1.497303 -1.503714
O 3.458195 1.607801 -1.525074
O -3.440201 1.517721 1.511597
O 1.466981 -1.562060 3.506613
O 1.468986 1.577216 -3.471439
O -1.545642 1.542123 3.419178
O -1.554933 -1.515588 -3.417134
O -1.563736 -3.416106 -1.526434
O -1.549580 3.430269 1.511773
O 1.462647 -3.492598 1.566864
O 1.477344 3.454260 -1.509307
O -0.284826 -3.739239 3.740624
O 0.147022 -3.765804 -3.752358
O -0.254353 3.768340 -3.709641
O 0.183495 3.772580 3.711808
O 3.779032 -3.870870 -0.189929
O 3.690920 3.802155 0.206966
O -3.749007 3.728346 -0.221994
O -3.744331 -3.718843 0.216051
O -3.741829 0.219328 -3.724154
O -3.730264 -0.208609 3.728349
O 3.773998 0.216744 3.840656
O 3.788751 -0.152965 -3.846968
Si 0.022220 -0.007737 0.012688

Total CPs

Type CP Number
3,-3 53
3,+1 36
3,-1 78
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.166147 -2.550518 2.540844 0.4361415E+07
2 -0.069550 -2.535100 -2.528652 0.4361414E+07
3 0.144947 2.534348 -2.539599 0.4361414E+07
4 -0.089256 2.520418 2.522382 0.4361414E+07
5 2.555265 2.514867 -0.120399 0.4361414E+07
6 -2.524438 2.530598 0.119922 0.4361414E+07
7 -2.514691 -2.525666 -0.121132 0.4361414E+07
8 -2.520742 -0.124284 -2.524398 0.4361414E+07
9 -2.511144 0.115181 2.519809 0.4361414E+07
10 2.612562 -2.551529 0.122407 0.3882646E+07
11 2.580352 -0.154831 2.564128 0.3882646E+07
12 2.577422 0.098111 -2.558277 0.3882646E+07
13 0.961066 -0.964555 0.967015 0.3186463E+03
14 -0.938452 -0.952840 -0.952643 0.3186689E+03
15 0.967948 0.952018 -0.940802 0.3186587E+03
16 -0.948180 0.949992 0.957411 0.3186640E+03
17 -3.023568 -1.121036 1.130281 0.3188714E+03
18 3.110110 -1.216229 -1.223756 0.3188210E+03
19 -3.012969 1.134098 -1.130754 0.3188716E+03
20 3.043036 1.226551 1.159845 0.3188637E+03
21 1.119494 -1.194384 -3.099140 0.3188649E+03
22 1.122581 1.201683 3.046955 0.3188928E+03
23 -1.163708 1.154453 -2.994381 0.3188631E+03
24 -1.159138 -1.131063 2.988009 0.3188796E+03
25 -1.164369 2.993696 -1.137058 0.3188754E+03
26 -1.173532 -2.984734 1.148003 0.3188707E+03
27 1.110034 3.028809 1.126637 0.3188696E+03
28 1.113077 -3.068382 -1.193691 0.3188905E+03
29 3.517253 -1.569434 1.576117 0.3188771E+03
30 -3.448546 -1.497303 -1.503714 0.3189468E+03
31 3.458195 1.607801 -1.525074 0.3189266E+03
32 -3.440201 1.517721 1.511597 0.3189488E+03
33 1.466981 -1.562060 3.506613 0.3189265E+03
34 1.468986 1.577216 -3.471439 0.3189498E+03
35 -1.545642 1.542123 3.419178 0.3189454E+03
36 -1.554933 -1.515588 -3.417134 0.3189537E+03
37 -1.563736 -3.416106 -1.526434 0.3189507E+03
38 -1.549580 3.430269 1.511773 0.3189530E+03
39 1.462647 -3.492598 1.566864 0.3189493E+03
40 1.477344 3.454260 -1.509307 0.3189453E+03
41 -0.284826 -3.739239 3.740624 0.3192753E+03
42 0.147022 -3.765804 -3.752358 0.3192685E+03
43 -0.254353 3.768340 -3.709641 0.3192809E+03
44 0.183495 3.772580 3.711808 0.3192740E+03
45 3.779032 -3.870870 -0.189929 0.3191294E+03
46 3.690920 3.802155 0.206966 0.3192776E+03
47 -3.749007 3.728346 -0.221994 0.3192817E+03
48 -3.744331 -3.718843 0.216051 0.3192858E+03
49 -3.741829 0.219328 -3.724154 0.3192864E+03
50 -3.730264 -0.208609 3.728349 0.3192837E+03
51 3.773998 0.216744 3.840656 0.3191403E+03
52 3.788751 -0.152965 -3.846968 0.3191391E+03
53 0.022220 -0.007737 0.012688 0.1943302E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -0.505588 1.673460 -0.512850 0.8728449E-02 0.3497728E-01 0.9386005E-03 0.7289911E+00 -0.1404684E+01 0.6891969E-02 -0.5039617E-02 0.1852352E-02
61 -1.674447 -0.513466 0.506855 0.8822653E-02 0.3521471E-01 0.9404618E-03 0.7371474E+00 -0.1392663E+01 0.6950720E-02 -0.5097762E-02 0.1852958E-02
64 -1.756042 1.738312 -1.734641 0.1235348E-01 0.6193140E-01 0.2553544E-02 0.7345442E+00 -0.1249242E+01 0.1221737E-01 -0.8951895E-02 0.3265477E-02
66 0.544488 0.513013 1.701620 0.8518578E-02 0.3316934E-01 0.8577172E-03 0.7381675E+00 -0.1421504E+01 0.6548411E-02 -0.4804489E-02 0.1743923E-02
67 -1.195890 1.263104 2.172438 0.2881601E-01 0.1118804E+00 0.1743416E-01 0.1668203E+01 -0.4409287E+01 0.2642337E-01 -0.2487664E-01 0.1546730E-02
70 -1.193486 2.172994 1.260669 0.2825411E-01 0.1092855E+00 0.1654896E-01 0.1652672E+01 -0.4258809E+01 0.2573980E-01 -0.2415822E-01 0.1581580E-02
73 -0.202674 2.927597 0.174247 0.5960165E-02 0.2488221E-01 0.7018405E-03 0.5426104E+00 -0.2892405E+01 0.4709590E-02 -0.3198629E-02 0.1510961E-02
74 1.732300 -0.564175 -0.541647 0.7734601E-02 0.2874019E-01 0.6384306E-03 0.7253040E+00 -0.1412421E+01 0.5658589E-02 -0.4132130E-02 0.1526459E-02
75 0.556340 -0.517727 -1.713060 0.8079642E-02 0.3108194E-01 0.7389114E-03 0.7212600E+00 -0.1401180E+01 0.6114414E-02 -0.4458342E-02 0.1656072E-02
76 0.550421 -1.708970 -0.508121 0.8343119E-02 0.3240824E-01 0.8178804E-03 0.7297461E+00 -0.1420137E+01 0.6386781E-02 -0.4671502E-02 0.1715279E-02
78 -0.503956 -0.519980 1.674469 0.9076053E-02 0.3643832E-01 0.1026266E-02 0.7468210E+00 -0.1412555E+01 0.7206924E-02 -0.5304268E-02 0.1902656E-02
80 0.199933 -0.180162 2.936685 0.5380661E-02 0.2188014E-01 0.4883698E-03 0.5203423E+00 -0.1985848E+01 0.4121071E-02 -0.2772108E-02 0.1348963E-02
81 0.174984 0.171137 -2.964747 0.5294063E-02 0.2147337E-01 0.4967246E-03 0.5160537E+00 -0.2307705E+01 0.4040620E-02 -0.2712898E-02 0.1327722E-02
87 1.772471 -1.783272 -1.793367 0.1111132E-01 0.5141726E-01 0.1783018E-02 0.7415044E+00 -0.1271215E+01 0.1015813E-01 -0.7461949E-02 0.2696183E-02
88 -0.502584 0.525914 -1.671553 0.8632337E-02 0.3448092E-01 0.9088244E-03 0.7259638E+00 -0.1400857E+01 0.6789815E-02 -0.4959401E-02 0.1830414E-02
90 1.375577 -1.101168 2.212082 0.2598745E-01 0.9560310E-01 0.1126406E-01 0.1643415E+01 -0.2556210E+01 0.2248033E-01 -0.2105989E-01 0.1420444E-02
91 -0.512130 -1.672637 0.526275 0.8906605E-02 0.3567923E-01 0.9837542E-03 0.7391253E+00 -0.1412270E+01 0.7045347E-02 -0.5170887E-02 0.1874460E-02
92 2.214461 -1.308758 1.196427 0.2499381E-01 0.8889116E-01 0.1141604E-01 0.1656311E+01 -0.5975926E+01 0.2094984E-01 -0.1967688E-01 0.1272954E-02
96 2.961969 -0.077344 0.063182 0.4527156E-02 0.1736438E-01 0.3558998E-03 0.4916578E+00 -0.4271441E+01 0.3249786E-02 -0.2158476E-02 0.1091309E-02
98 1.705905 0.518853 0.564021 0.8330705E-02 0.3226544E-01 0.8093827E-03 0.7311590E+00 -0.1418517E+01 0.6360538E-02 -0.4654717E-02 0.1705821E-02
101 0.180073 2.943910 -0.209048 0.5870502E-02 0.2466447E-01 0.6323710E-03 0.5337445E+00 -0.2070440E+01 0.4659267E-02 -0.3152416E-02 0.1506851E-02
103 2.196272 1.071652 -1.403588 0.2592698E-01 0.9609566E-01 0.1123583E-01 0.1628656E+01 -0.2468397E+01 0.2253706E-01 -0.2105020E-01 0.1486857E-02
104 -1.758820 -1.725611 1.734323 0.1231657E-01 0.6156423E-01 0.2531579E-02 0.7352488E+00 -0.1257185E+01 0.1214675E-01 -0.8902438E-02 0.3244310E-02
106 -2.172078 -1.221091 -1.214127 0.2802131E-01 0.1070779E+00 0.1576376E-01 0.1663645E+01 -0.3982318E+01 0.2526881E-01 -0.2376813E-01 0.1500677E-02
108 0.513156 1.679708 0.514599 0.8998727E-02 0.3595466E-01 0.9890981E-03 0.7461505E+00 -0.1401776E+01 0.7110260E-02 -0.5231854E-02 0.1878406E-02
111 -1.674010 0.505762 -0.505099 0.8722673E-02 0.3495133E-01 0.9265317E-03 0.7287279E+00 -0.1392846E+01 0.6886472E-02 -0.5035112E-02 0.1851360E-02
112 -1.147625 -1.301957 -2.169282 0.2820558E-01 0.1093470E+00 0.1643205E-01 0.1647016E+01 -0.4050868E+01 0.2572852E-01 -0.2412028E-01 0.1608239E-02
113 1.748158 1.768414 1.760391 0.1165810E-01 0.5663382E-01 0.2154861E-02 0.7293183E+00 -0.1267797E+01 0.1115997E-01 -0.8161492E-02 0.2998482E-02
114 -2.173985 1.236803 1.209602 0.2839210E-01 0.1094503E+00 0.1656642E-01 0.1663637E+01 -0.4172323E+01 0.2582861E-01 -0.2429466E-01 0.1533958E-02
117 1.423885 -2.205232 1.056285 0.2531958E-01 0.9319484E-01 0.1012958E-01 0.1614292E+01 -0.2244644E+01 0.2180096E-01 -0.2030321E-01 0.1497751E-02
123 1.245567 2.180916 -1.193625 0.2804058E-01 0.1085607E+00 0.1628780E-01 0.1642802E+01 -0.4267863E+01 0.2552445E-01 -0.2390871E-01 0.1615735E-02
128 -2.938802 0.207758 0.200672 0.6095856E-02 0.2560285E-01 0.7039683E-03 0.5474983E+00 -0.2277788E+01 0.4851204E-02 -0.3301697E-02 0.1549507E-02
133 -2.943540 -0.193720 -0.199020 0.6091337E-02 0.2557734E-01 0.7011393E-03 0.5473672E+00 -0.2254639E+01 0.4846232E-02 -0.3298128E-02 0.1548104E-02
135 0.186603 -2.949010 0.185250 0.5252917E-02 0.2143540E-01 0.4704530E-03 0.5102886E+00 -0.2001440E+01 0.4028326E-02 -0.2697803E-02 0.1330523E-02
148 1.401927 1.063561 -2.188892 0.2527941E-01 0.9268382E-01 0.1040044E-01 0.1618902E+01 -0.2429597E+01 0.2169922E-01 -0.2022749E-01 0.1471733E-02
162 -1.152800 -2.169959 -1.301972 0.2818874E-01 0.1088914E+00 0.1629214E-01 0.1652262E+01 -0.4025626E+01 0.2564511E-01 -0.2406738E-01 0.1577734E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.795160 2.761370 -0.550508 0.1517109E+00 0.6370466E+00 0.1309983E+01 0.4668062E+01 0.1370534E-01 0.2300817E+00 -0.3009017E+00 -0.7082000E-01
56 -3.185944 3.177514 -0.063700 0.2377818E+00 0.8838769E+00 0.3076772E+01 0.7115179E+01 0.1365007E-02 0.4093521E+00 -0.5977349E+00 -0.1883828E+00
58 -1.705016 1.707794 0.533068 0.4989976E-01 0.1909477E+00 0.9390121E-01 0.2440784E+01 0.7866190E-02 0.5124388E-01 -0.5475083E-01 -0.3506949E-02
60 -1.997277 -2.983735 -0.870529 0.1533629E+00 0.6030819E+00 0.1258980E+01 0.5020775E+01 0.5262025E-01 0.2266777E+00 -0.3025850E+00 -0.7590727E-01
62 -0.863179 2.985379 1.976182 0.1255428E+00 0.4995560E+00 0.8202683E+00 0.4341924E+01 0.2857109E-01 0.1736358E+00 -0.2223825E+00 -0.4874676E-01
63 -0.550852 1.797704 -2.764905 0.1346286E+00 0.5646603E+00 0.1011392E+01 0.4315738E+01 0.9922240E-02 0.1956486E+00 -0.2501322E+00 -0.5448355E-01
65 -0.514889 1.704308 1.707884 0.5078879E-01 0.1933986E+00 0.9747732E-01 0.2481834E+01 0.9113501E-02 0.5223242E-01 -0.5611517E-01 -0.3882755E-02
68 -0.863104 1.991322 2.981005 0.1339083E+00 0.5244809E+00 0.9340702E+00 0.4604999E+01 0.3298520E-01 0.1880482E+00 -0.2449762E+00 -0.5692801E-01
71 -0.058281 2.938420 0.028509 0.5992244E-02 0.2428485E-01 0.8326574E-03 0.5609535E+00 0.2417435E+01 0.4615086E-02 -0.3158960E-02 0.1456126E-02
72 -0.550188 2.762474 -1.791333 0.1287515E+00 0.5454026E+00 0.9252982E+00 0.4147785E+01 0.7762473E-02 0.1851593E+00 -0.2339680E+00 -0.4880866E-01
84 0.409252 -0.403870 0.408533 0.1412434E+00 0.7565772E+00 0.1721722E+01 0.3489049E+01 0.6403122E-02 0.2360851E+00 -0.2830260E+00 -0.4694084E-01
85 0.412623 0.390178 -0.380681 0.1395864E+00 0.7402630E+00 0.1663076E+01 0.3496492E+01 0.5890789E-02 0.2312240E+00 -0.2773822E+00 -0.4615822E-01
89 1.753027 -1.722849 0.536268 0.4275321E-01 0.1729171E+00 0.7400446E-01 0.2083162E+01 0.1348270E-01 0.4382846E-01 -0.4442763E-01 -0.5991726E-03
93 1.735646 -0.551142 1.729305 0.4556616E-01 0.1856384E+00 0.8650390E-01 0.2157824E+01 0.1315225E-01 0.4763036E-01 -0.4885112E-01 -0.1220759E-02
94 1.983127 -0.898195 3.049253 0.1137309E+00 0.4679738E+00 0.7053035E+00 0.3931175E+01 0.7558728E-02 0.1546493E+00 -0.1923051E+00 -0.3765581E-01
95 1.802585 -0.585920 -2.833144 0.1118970E+00 0.4846226E+00 0.7193902E+00 0.3694651E+01 0.2002856E-01 0.1553751E+00 -0.1895945E+00 -0.3421943E-01
99 2.801749 1.822389 0.563788 0.1636968E+00 0.6806525E+00 0.1526300E+01 0.4959312E+01 0.1173942E-01 0.2540908E+00 -0.3380184E+00 -0.8392763E-01
100 3.021634 2.020999 -0.871162 0.1598451E+00 0.6236828E+00 0.1366090E+01 0.5201736E+01 0.3768908E-01 0.2391235E+00 -0.3223263E+00 -0.8320281E-01
102 3.222111 0.043950 3.250592 0.2145357E+00 0.8120617E+00 0.2499444E+01 0.6524144E+01 0.3839551E-02 0.3560939E+00 -0.5091724E+00 -0.1530785E+00
105 -1.995058 -0.866016 -2.983944 0.1540620E+00 0.6063768E+00 0.1271929E+01 0.5031491E+01 0.5245048E-01 0.2281869E+00 -0.3047797E+00 -0.7659274E-01
107 -1.697907 -0.531878 -1.705575 0.5052795E-01 0.1930851E+00 0.9661464E-01 0.2464622E+01 0.8619987E-02 0.5200927E-01 -0.5574726E-01 -0.3737986E-02
109 -1.785596 -0.550483 2.753350 0.1561945E+00 0.6576038E+00 0.1395483E+01 0.4747066E+01 0.1725927E-01 0.2396710E+00 -0.3149410E+00 -0.7527003E-01
110 -1.794304 0.557562 -2.758268 0.1461141E+00 0.6161977E+00 0.1211666E+01 0.4532938E+01 0.1493417E-01 0.2190824E+00 -0.2841153E+00 -0.6503295E-01
115 -0.375153 -0.397508 -0.385547 0.1372601E+00 0.7187782E+00 0.1583817E+01 0.3501539E+01 0.8392877E-03 0.2246643E+00 -0.2696340E+00 -0.4496972E-01
118 0.859765 -2.011577 3.041956 0.1608004E+00 0.6259776E+00 0.1381604E+01 0.5234394E+01 0.3723803E-01 0.2408551E+00 -0.3252159E+00 -0.8436075E-01
119 0.565226 -1.813876 -2.820420 0.1640037E+00 0.6775096E+00 0.1523639E+01 0.4997896E+01 0.1109025E-01 0.2540067E+00 -0.3386360E+00 -0.8462931E-01
120 0.554984 -1.723199 1.721101 0.5130863E-01 0.1967690E+00 0.1003544E+00 0.2481078E+01 0.8875167E-02 0.5313647E-01 -0.5708069E-01 -0.3944221E-02
121 -0.544776 -2.764946 1.798948 0.1262048E+00 0.5311013E+00 0.8822507E+00 0.4119983E+01 0.8564351E-02 0.1796889E+00 -0.2266025E+00 -0.4691358E-01
122 1.727778 1.702300 -0.524302 0.5117819E-01 0.1949386E+00 0.9918213E-01 0.2493773E+01 0.1151681E-01 0.5274528E-01 -0.5675592E-01 -0.4010640E-02
124 2.814341 0.575654 1.818138 0.1113618E+00 0.4842800E+00 0.7162468E+00 0.3667840E+01 0.1994414E-01 0.1547242E+00 -0.1883785E+00 -0.3365424E-01
125 3.030163 0.895478 -2.003954 0.1127400E+00 0.4644087E+00 0.6931643E+00 0.3903995E+01 0.8743116E-02 0.1529452E+00 -0.1897882E+00 -0.3684300E-01
126 -2.768658 1.783240 -0.545455 0.1411505E+00 0.5931518E+00 0.1121032E+01 0.4445472E+01 0.1092442E-01 0.2087270E+00 -0.2691660E+00 -0.6043902E-01
127 -2.994871 1.980749 0.859072 0.1409298E+00 0.5553567E+00 0.1048901E+01 0.4735647E+01 0.3956557E-01 0.2021417E+00 -0.2654442E+00 -0.6330250E-01
129 -2.987948 0.859855 1.973008 0.1368852E+00 0.5400651E+00 0.9845860E+00 0.4639037E+01 0.3757480E-01 0.1944018E+00 -0.2537872E+00 -0.5938548E-01
130 -2.769496 -1.774438 0.544051 0.1371038E+00 0.5753328E+00 0.1050109E+01 0.4366264E+01 0.8858095E-02 0.2005578E+00 -0.2572823E+00 -0.5672456E-01
131 -1.697538 0.527309 1.705914 0.5257392E-01 0.2016641E+00 0.1066663E+00 0.2521168E+01 0.8339140E-02 0.5479524E-01 -0.5917445E-01 -0.4379205E-02
132 -0.856602 -1.985662 -2.981270 0.1215214E+00 0.4804057E+00 0.7601460E+00 0.4276545E+01 0.2151866E-01 0.1656708E+00 -0.2112402E+00 -0.4556938E-01
134 -1.695277 -1.706130 -0.530693 0.5085663E-01 0.1941194E+00 0.9794561E-01 0.2478127E+01 0.7484093E-02 0.5239708E-01 -0.5626432E-01 -0.3867236E-02
136 -0.861745 -2.983741 -1.988632 0.1231303E+00 0.4860573E+00 0.7820962E+00 0.4320498E+01 0.2437620E-01 0.1685100E+00 -0.2155056E+00 -0.4699563E-01
137 0.550426 2.775729 1.773858 0.1517976E+00 0.6327869E+00 0.1301093E+01 0.4703963E+01 0.1403772E-01 0.2294898E+00 -0.3007828E+00 -0.7129303E-01
138 -0.069915 3.200994 -3.171549 0.2377947E+00 0.8830104E+00 0.3075022E+01 0.7122802E+01 0.2606813E-02 0.4092312E+00 -0.5977099E+00 -0.1884786E+00
139 0.056637 3.196885 3.164778 0.2367847E+00 0.8801430E+00 0.3047695E+01 0.7095494E+01 0.2838622E-02 0.4069009E+00 -0.5937661E+00 -0.1868651E+00
140 0.548384 1.710962 -1.707484 0.4865506E-01 0.1850992E+00 0.8766382E-01 0.2414100E+01 0.1021824E-01 0.4946854E-01 -0.5266227E-01 -0.3193735E-02
141 0.854119 3.008442 -1.979228 0.1522429E+00 0.5947827E+00 0.1234766E+01 0.5029018E+01 0.4627934E-01 0.2237627E+00 -0.2988296E+00 -0.7506698E-01
142 2.867296 -1.838301 -0.591884 0.1323709E+00 0.5613952E+00 0.1009078E+01 0.4220190E+01 0.2110877E-01 0.1922823E+00 -0.2442158E+00 -0.5193350E-01
143 3.080493 -2.022475 0.894046 0.1310822E+00 0.5294084E+00 0.9373958E+00 0.4402794E+01 0.4490946E-02 0.1853546E+00 -0.2383570E+00 -0.5300247E-01
144 -2.946024 0.008919 0.002548 0.6179222E-02 0.2498698E-01 0.8986355E-03 0.5738377E+00 0.1967993E+01 0.4761934E-02 -0.3277121E-02 0.1484812E-02
145 -3.169652 -0.058421 3.172538 0.2376409E+00 0.8871435E+00 0.3083117E+01 0.7081980E+01 0.2026832E-02 0.4096378E+00 -0.5974897E+00 -0.1878519E+00
146 -2.766594 0.545140 -1.778680 0.1397852E+00 0.5878246E+00 0.1097432E+01 0.4413678E+01 0.9196135E-02 0.2060736E+00 -0.2651911E+00 -0.5911748E-01
147 -0.500226 -1.713049 -1.710041 0.4864341E-01 0.1835537E+00 0.8719373E-01 0.2433456E+01 0.1017125E-01 0.4920352E-01 -0.5251862E-01 -0.3315099E-02
149 2.851011 -0.600333 -1.844618 0.1367614E+00 0.5835058E+00 0.1085320E+01 0.4287201E+01 0.1447262E-01 0.2014846E+00 -0.2570927E+00 -0.5560813E-01
150 3.066237 -0.905585 2.030241 0.1345511E+00 0.5462573E+00 0.9933788E+00 0.4456853E+01 0.1461426E-01 0.1924840E+00 -0.2484038E+00 -0.5591973E-01
151 3.228839 -0.035814 -3.251326 0.2148202E+00 0.8088929E+00 0.2496298E+01 0.6564183E+01 0.4260130E-02 0.3560539E+00 -0.5098845E+00 -0.1538306E+00
152 -1.986977 0.874334 2.981327 0.1431548E+00 0.5633518E+00 0.1083368E+01 0.4791927E+01 0.4726519E-01 0.2063728E+00 -0.2719077E+00 -0.6553488E-01
153 -2.768179 -0.543016 1.775624 0.1442003E+00 0.6036419E+00 0.1169792E+01 0.4526656E+01 0.1133430E-01 0.2144603E+00 -0.2780101E+00 -0.6354982E-01
154 0.558069 1.809995 2.789983 0.1702431E+00 0.7065064E+00 0.1657769E+01 0.5100502E+01 0.1183187E-01 0.2678985E+00 -0.3591703E+00 -0.9127187E-01
155 0.859118 -3.040351 2.009392 0.1703709E+00 0.6627556E+00 0.1565945E+01 0.5444006E+01 0.4376082E-01 0.2607945E+00 -0.3559001E+00 -0.9510559E-01
156 1.784029 2.772403 0.540864 0.1277326E+00 0.5349410E+00 0.8984619E+00 0.4173276E+01 0.7591436E-02 0.1821759E+00 -0.2306165E+00 -0.4844061E-01
157 1.806702 0.561871 2.809523 0.1044682E+00 0.4577376E+00 0.6275668E+00 0.3488483E+01 0.2143575E-01 0.1428233E+00 -0.1712123E+00 -0.2838894E-01
158 1.984029 0.878079 -3.027657 0.1040665E+00 0.4356850E+00 0.5902335E+00 0.3641597E+01 0.3070976E-02 0.1387221E+00 -0.1685229E+00 -0.2980081E-01
159 1.737943 0.515553 -1.714983 0.4329380E-01 0.1749464E+00 0.7631538E-01 0.2102573E+01 0.7999159E-02 0.4448429E-01 -0.4523199E-01 -0.7476983E-03
160 3.239690 -3.261046 -0.044509 0.2136106E+00 0.8041089E+00 0.2466042E+01 0.6541383E+01 0.2155723E-02 0.3531842E+00 -0.5053411E+00 -0.1521570E+00
161 -3.180393 0.060245 -3.172419 0.2382110E+00 0.8868320E+00 0.3093193E+01 0.7112815E+01 0.1591425E-02 0.4106333E+00 -0.5995587E+00 -0.1889253E+00
163 -2.997712 -0.853731 -1.970335 0.1420870E+00 0.5588910E+00 0.1066755E+01 0.4770273E+01 0.4043698E-01 0.2042345E+00 -0.2687462E+00 -0.6451170E-01
164 -0.378807 0.387270 0.402613 0.1368269E+00 0.7160273E+00 0.1572130E+01 0.3496521E+01 0.1737711E-03 0.2236547E+00 -0.2683026E+00 -0.4464790E-01
165 1.817765 -2.814682 -0.572394 0.1012092E+00 0.4423088E+00 0.5843123E+00 0.3424425E+01 0.2549817E-01 0.1368287E+00 -0.1630802E+00 -0.2625150E-01
166 -3.178994 -3.170093 0.059872 0.2380636E+00 0.8866124E+00 0.3089529E+01 0.7107241E+01 0.1607237E-02 0.4103257E+00 -0.5989983E+00 -0.1886726E+00
167 -1.994544 2.993598 0.861480 0.1510084E+00 0.5927183E+00 0.1216145E+01 0.4978518E+01 0.4548652E-01 0.2217388E+00 -0.2952981E+00 -0.7355926E-01
168 0.852174 2.011998 -3.023729 0.1679753E+00 0.6572269E+00 0.1525587E+01 0.5361755E+01 0.3980556E-01 0.2563665E+00 -0.3484264E+00 -0.9205982E-01
169 -2.994238 -1.967754 -0.854778 0.1372312E+00 0.5414438E+00 0.9905067E+00 0.4646735E+01 0.3739096E-01 0.1950717E+00 -0.2547825E+00 -0.5971076E-01
170 -1.795415 -2.754011 0.556587 0.1539038E+00 0.6491548E+00 0.1355051E+01 0.4691883E+01 0.1680691E-01 0.2350991E+00 -0.3079095E+00 -0.7281038E-01
171 0.045950 -3.200021 -3.189693 0.2365040E+00 0.8755155E+00 0.3030331E+01 0.7118911E+01 0.1539995E-02 0.4056158E+00 -0.5923527E+00 -0.1867369E+00
172 -0.076766 -3.192428 3.188808 0.2369106E+00 0.8841458E+00 0.3061733E+01 0.7069632E+01 0.1212643E-02 0.4077987E+00 -0.5945610E+00 -0.1867623E+00
173 0.562924 -2.807318 -1.809571 0.1723870E+00 0.7117902E+00 0.1693616E+01 0.5169344E+01 0.1283065E-01 0.2719437E+00 -0.3659399E+00 -0.9399616E-01
174 3.168380 3.210535 0.055236 0.2373092E+00 0.8835719E+00 0.3067050E+01 0.7094071E+01 0.1913936E-02 0.4084337E+00 -0.5959745E+00 -0.1875408E+00
175 -0.536427 -1.794736 2.762271 0.1225807E+00 0.5154437E+00 0.8260690E+00 0.4043914E+01 0.9383968E-02 0.1727577E+00 -0.2166545E+00 -0.4389677E-01
176 1.972299 2.995746 -0.855331 0.1261233E+00 0.4986584E+00 0.8250359E+00 0.4383310E+01 0.2798161E-01 0.1741837E+00 -0.2237027E+00 -0.4951906E-01
177 1.997869 -3.034990 0.883284 0.1012534E+00 0.4221532E+00 0.5542067E+00 0.3590533E+01 0.4539328E-02 0.1335153E+00 -0.1614924E+00 -0.2797703E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.084646 1.086204 -1.085475 0.4937854E-02 0.1964478E-01 0.1359294E-03 0.5022611E+00 -0.7346046E-01 0.3685248E-02 -0.2459300E-02 0.1225948E-02
59 -1.094412 -1.092391 1.088660 0.5071563E-02 0.2016770E-01 0.1431894E-03 0.5115168E+00 -0.1306046E+00 0.3791121E-02 -0.2540318E-02 0.1250803E-02
69 -0.003168 2.297763 -0.016695 0.4937248E-02 0.2066888E-01 0.1899328E-03 0.4772776E+00 -0.3032268E+00 0.3855847E-02 -0.2544473E-02 0.1311374E-02
77 1.127849 1.083344 1.121292 0.4920203E-02 0.1893209E-01 0.1262080E-03 0.5180675E+00 -0.1022898E+00 0.3564019E-02 -0.2395016E-02 0.1169003E-02
79 0.036738 -0.005610 2.343277 0.4745728E-02 0.1955904E-01 0.1795670E-03 0.4721758E+00 -0.3437656E+00 0.3644644E-02 -0.2399529E-02 0.1245116E-02
82 0.036664 0.009704 -2.340927 0.4532622E-02 0.1856506E-01 0.1563798E-03 0.4607860E+00 -0.2857238E+00 0.3450615E-02 -0.2259965E-02 0.1190650E-02
83 1.146855 -1.107458 -1.112367 0.4681716E-02 0.1722525E-01 0.1052631E-03 0.5241504E+00 -0.1385512E+00 0.3247068E-02 -0.2187823E-02 0.1059245E-02
86 2.433395 -0.034234 0.005759 0.4112700E-02 0.1615779E-01 0.1283741E-03 0.4502387E+00 -0.1479686E+00 0.2996085E-02 -0.1952721E-02 0.1043363E-02
97 -2.279668 -0.001575 -0.005507 0.4993696E-02 0.2081057E-01 0.1867318E-03 0.4830952E+00 -0.2736627E+00 0.3887323E-02 -0.2572005E-02 0.1315319E-02
116 0.033659 -2.350271 0.015398 0.4617094E-02 0.1904858E-01 0.1704391E-03 0.4631253E+00 -0.3544660E+00 0.3542341E-02 -0.2322538E-02 0.1219803E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 120 1 13 2.371521 2.372286 27
2 175 1 24 1.992784 1.993187 25
3 121 1 26 1.980730 1.981112 25
4 118 1 33 1.897875 1.898299 23
5 155 1 39 1.875383 1.875773 23
6 172 1 41 1.748116 1.748123 21
7 147 2 14 2.396319 2.396951 27
8 119 2 21 1.880638 1.880900 23
9 173 2 28 1.861482 1.861744 22
10 132 2 36 2.008772 2.009341 24
11 136 2 37 2.003299 2.003860 24
12 171 2 42 1.748997 1.749007 21
13 140 3 15 2.395256 2.396043 27
14 63 3 23 1.955380 1.955764 23
15 72 3 25 1.972925 1.973313 26
16 168 3 34 1.880826 1.881219 23
17 141 3 40 1.919121 1.919656 26
18 138 3 43 1.746761 1.746769 21
19 65 4 16 2.377630 2.378279 32
20 154 4 22 1.866222 1.866479 22
21 137 4 27 1.909151 1.909514 23
22 68 4 35 1.970372 1.970917 27
23 62 4 38 1.995422 1.995971 23
24 139 4 44 1.748439 1.748449 21
25 89 5 13 2.441166 2.441947 27
26 142 5 18 1.960289 1.960482 26
27 165 5 28 2.060997 2.061195 24
28 143 5 29 1.973891 1.974205 30
29 177 5 39 2.072287 2.072611 25
30 160 5 45 1.788537 1.788541 22
31 122 6 15 2.373844 2.374529 27
32 99 6 20 1.880612 1.880895 23
33 156 6 27 1.976849 1.977212 23
34 100 6 31 1.900306 1.900730 23
35 176 6 40 1.993349 1.993919 24
36 174 6 46 1.747567 1.747579 25
37 58 7 16 2.384176 2.384860 27
38 126 7 19 1.937284 1.937694 24
39 55 7 25 1.908991 1.909405 25
40 127 7 32 1.949693 1.950204 23
41 167 7 38 1.922759 1.923281 25
42 56 7 47 1.746732 1.746741 22
43 134 8 14 2.376914 2.377608 27
44 130 8 17 1.948839 1.949209 23
45 170 8 26 1.902670 1.903055 23
46 169 8 30 1.959885 1.960412 23
47 60 8 37 1.916265 1.916753 23
48 166 8 48 1.746247 1.746256 22
49 107 9 14 2.379193 2.379918 27
50 146 9 19 1.941148 1.941569 25
51 110 9 23 1.922913 1.923295 23
52 163 9 30 1.946227 1.946734 23
53 105 9 36 1.914547 1.915075 25
54 161 9 49 1.746006 1.746015 22
55 131 10 16 2.362383 2.363032 27
56 153 10 17 1.929145 1.929507 23
57 109 10 24 1.897434 1.897846 26
58 129 10 32 1.961315 1.961839 23
59 152 10 35 1.943508 1.944015 23
60 145 10 50 1.746901 1.746911 25
61 93 11 13 2.414231 2.415122 27
62 124 11 20 2.023439 2.023623 25
63 157 11 22 2.048988 2.049187 24
64 150 11 29 1.963428 1.963755 24
65 94 11 33 2.026861 2.027174 25
66 102 11 51 1.786724 1.786730 23
67 159 12 15 2.436347 2.437202 27
68 149 12 18 1.947355 1.947549 25
69 95 12 21 2.022036 2.022249 25
70 125 12 31 2.030378 2.030674 25
71 158 12 34 2.061612 2.061934 25
72 151 12 52 1.786360 1.786362 21
73 84 13 53 1.645500 1.645511 24
74 115 14 53 1.657702 1.657704 21
75 85 15 53 1.650659 1.650667 20
76 164 16 53 1.658741 1.658742 21
77 144 17 19 3.193434 3.197589 35
78 71 25 27 3.209121 3.214916 35

Timing

Factor
Cpu 53931.15
System 437.10
Elapsed 55270.53


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