GENERAL INFO

Title: /AsTaW As01Ta05W04O31-3H-iso-144
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114770
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO31Ta5W4
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: -5
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 0.70
System 0.03
Elapsed 1.58

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.07
Elapsed 2.13

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.46
System 0.07
Elapsed 3.08

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.91
System 0.04
Elapsed 1.21

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.47
System 0.05
Elapsed 2.78

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -298.2828 eV
Kinetic Energy 337.8267 eV
Coulomb (Steric+OrbInt) Energy -51.4528 eV
XC Energy -333.1185 eV
Solvation -31.3814 eV
Total Bonding Energy -376.4087 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000048320
Orthogonalized Fragments: 0.00037026473476
SCF: 0.00029488610192

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
-28.55225393 -12.27012905 -13.23143338 33.77659101

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.90110296 29.60529635 24.55463437 2.67229671 16.12567183 9.22880624

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.599350 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.951 40.897 198.254 288.103
Internal Energy (kcal.mol-1): 0.889 0.889 114.240 116.018
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 178.804 184.765
G (kJ.mol-1 // kcal.mol-1) -36189.4 // -8649.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.405146 -2.434241 2.858623
W 0.102541 2.341135 -2.617492
W 0.016265 2.375059 2.750516
W -2.392671 2.852953 0.337784
O 3.557784 -3.931946 -0.336643
O 3.488763 4.183901 0.262007
O -3.571101 4.064578 -0.083784
O 1.032958 -0.952489 0.980660
O -0.887545 -1.047962 -1.140666
O 1.049457 0.966734 -0.988565
O -0.947833 0.944062 0.921563
O -3.349653 -1.211145 0.890953
O 2.916242 -1.211484 -1.412447
O 4.155139 0.185974 3.623705
O 3.176699 1.360888 1.180512
O 0.235015 3.563211 4.005522
O 1.297186 1.131592 3.151395
O -1.061161 0.851409 -3.019122
O -1.181892 -1.458453 2.634795
O -1.343629 2.727894 -1.188651
O -0.406021 3.443177 -3.862575
O 1.034900 3.036766 1.283120
O 0.915327 -3.151783 -1.131805
O 3.483870 -1.589754 1.405616
O 4.144269 0.094076 -3.716966
O 3.637095 1.851503 -1.475612
O -3.417420 1.544147 1.166331
O 1.709328 -1.446546 3.632827
O 1.554199 1.427594 -3.486417
O -1.499039 1.402736 3.329619
O -3.785602 -0.245902 3.562719
O -1.468066 3.587297 1.703466
O 1.263377 -3.438844 1.592834
O 1.270118 3.414364 -1.584903
O -0.024962 -3.604804 4.077959
Ta 2.455425 -2.568056 -0.037003
Ta 2.481589 2.753034 -0.039761
Ta -2.588060 -0.032191 2.281384
Ta 2.861767 -0.066212 2.430350
Ta 2.927803 0.415882 -2.458105
As 0.004424 -0.084079 -0.091861
H -1.072078 0.064401 -2.385345
H -4.216660 -1.592799 1.124758
H 0.170210 -2.496979 -1.205698

Total CPs

Type CP Number
3,-3 44
3,-1 62
3,+1 22
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.405146 -2.434241 2.858623 0.4361416E+07
2 0.102541 2.341135 -2.617492 0.4361414E+07
3 0.016265 2.375059 2.750516 0.4361415E+07
4 -2.392671 2.852953 0.337784 0.4361416E+07
5 3.557784 -3.931946 -0.336643 0.3191605E+03
6 3.488763 4.183901 0.262007 0.3191721E+03
7 -3.571101 4.064578 -0.083784 0.3193017E+03
8 1.032958 -0.952489 0.980660 0.3190025E+03
9 -0.887545 -1.047962 -1.140666 0.3192407E+03
10 1.049457 0.966734 -0.988565 0.3189663E+03
11 -0.947833 0.944062 0.921563 0.3190148E+03
12 -3.349653 -1.211145 0.890953 0.3186898E+03
13 2.916242 -1.211484 -1.412447 0.3187666E+03
14 4.155139 0.185974 3.623705 0.3191648E+03
15 3.176699 1.360888 1.180512 0.3188142E+03
16 0.235015 3.563211 4.005522 0.3192987E+03
17 1.297186 1.131592 3.151395 0.3189146E+03
18 -1.061161 0.851409 -3.019122 0.3187318E+03
19 -1.181892 -1.458453 2.634795 0.3187917E+03
20 -1.343629 2.727894 -1.188651 0.3188386E+03
21 -0.406021 3.443177 -3.862575 0.3193225E+03
22 1.034900 3.036766 1.283120 0.3188420E+03
23 0.915327 -3.151783 -1.131805 0.3186698E+03
24 3.483870 -1.589754 1.405616 0.3188668E+03
25 4.144269 0.094076 -3.716966 0.3191609E+03
26 3.637095 1.851503 -1.475612 0.3189205E+03
27 -3.417420 1.544147 1.166331 0.3189562E+03
28 1.709328 -1.446546 3.632827 0.3190311E+03
29 1.554199 1.427594 -3.486417 0.3189049E+03
30 -1.499039 1.402736 3.329619 0.3189407E+03
31 -3.785602 -0.245902 3.562719 0.3192120E+03
32 -1.468066 3.587297 1.703466 0.3190777E+03
33 1.263377 -3.438844 1.592834 0.3190102E+03
34 1.270118 3.414364 -1.584903 0.3189456E+03
35 -0.024962 -3.604804 4.077959 0.3192899E+03
36 2.455425 -2.568056 -0.037003 0.3882646E+07
37 2.481589 2.753034 -0.039761 0.3882646E+07
38 -2.588060 -0.032191 2.281384 0.3882646E+07
39 2.861767 -0.066212 2.430350 0.3882646E+07
40 2.927803 0.415882 -2.458105 0.3882647E+07
41 0.004424 -0.084079 -0.091861 0.4276091E+05
42 -1.072078 0.064401 -2.385345 0.4264537E+00
43 -4.216660 -1.592799 1.124758 0.4696037E+00
44 0.170210 -2.496979 -1.205698 0.4460542E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.109380 -1.098196 -0.056839 0.5664629E-02 0.2183163E-01 0.8340811E-03 0.5681715E+00 0.2985826E+00 0.4155443E-02 -0.2852978E-02 0.1302465E-02
48 -1.727560 0.438802 1.556287 0.5332739E-01 0.2214789E+00 0.1287216E+00 0.2350705E+01 0.1413835E-01 0.5860613E-01 -0.6184253E-01 -0.3236403E-02
49 -3.010811 -0.658187 1.558986 0.1323721E+00 0.5263213E+00 0.9583615E+00 0.4501489E+01 0.9836692E-01 0.1864381E+00 -0.2412959E+00 -0.5485778E-01
51 -3.030056 3.507863 0.109798 0.2407154E+00 0.8836088E+00 0.3119678E+01 0.7264287E+01 0.6420071E-02 0.4147176E+00 -0.6085331E+00 -0.1938154E+00
53 -2.929750 2.144415 0.783170 0.1780493E+00 0.6792027E+00 0.1689439E+01 0.5717166E+01 0.4389893E-01 0.2749969E+00 -0.3801931E+00 -0.1051962E+00
54 -3.232864 -0.144858 2.972791 0.2262476E+00 0.8516118E+00 0.2802244E+01 0.6797431E+01 0.8009077E-02 0.3831342E+00 -0.5533654E+00 -0.1702312E+00
56 -3.004896 0.801300 1.690895 0.9408241E-01 0.3811176E+00 0.4595532E+00 0.3518857E+01 0.1822115E-01 0.1193987E+00 -0.1435180E+00 -0.2411929E-01
59 -1.839443 -0.782103 2.462643 0.1071856E+00 0.4687864E+00 0.6628021E+00 0.3555214E+01 0.4965514E-01 0.1475742E+00 -0.1779519E+00 -0.3037763E-01
60 -0.468152 1.626507 1.806867 0.3639257E-01 0.1368923E+00 0.4247607E-01 0.2011818E+01 0.1941154E+00 0.3429048E-01 -0.3435789E-01 -0.6740761E-04
61 -2.002822 0.725452 2.819643 0.9923139E-01 0.4106400E+00 0.5238233E+00 0.3569169E+01 0.2006238E-01 0.1295085E+00 -0.1563570E+00 -0.2684847E-01
63 -1.890283 3.239896 1.073446 0.2033860E+00 0.7555799E+00 0.2221461E+01 0.6415067E+01 0.5114703E-01 0.3278923E+00 -0.4668896E+00 -0.1389973E+00
64 -1.645452 1.856105 0.614553 0.4024898E-01 0.1572368E+00 0.5718903E-01 0.2071654E+01 0.8250902E-01 0.3977864E-01 -0.4024808E-01 -0.4694446E-03
65 -1.176216 1.167860 2.109948 0.2991103E-01 0.1244707E+00 0.2475151E-01 0.1595628E+01 0.6289495E+01 0.2902050E-01 -0.2692331E-01 0.2097188E-02
66 -0.796006 1.850580 3.040558 0.1645637E+00 0.6257314E+00 0.1417391E+01 0.5442295E+01 0.2818783E-01 0.2461808E+00 -0.3359288E+00 -0.8974799E-01
68 -0.992223 -0.273067 -1.964237 0.5018450E-01 0.1282601E+00 0.1016777E+00 0.3668351E+01 0.1168733E-01 0.4098098E-01 -0.4989693E-01 -0.8915954E-02
71 -0.763989 2.987165 2.186593 0.7708997E-01 0.3080924E+00 0.2766807E+00 0.3123168E+01 0.1436924E-01 0.9144141E-01 -0.1058597E+00 -0.1441831E-01
72 -0.439233 -1.907795 2.735591 0.1639621E+00 0.6825532E+00 0.1520005E+01 0.4958869E+01 0.1720661E-01 0.2547877E+00 -0.3389371E+00 -0.8414938E-01
73 0.507203 0.420121 -0.523179 0.1717488E+00 0.4473872E+00 0.1086069E+01 0.8173705E+01 0.6637940E-02 0.2269316E+00 -0.3420165E+00 -0.1150848E+00
74 0.496753 -0.502620 0.426519 0.1762706E+00 0.4613732E+00 0.1152174E+01 0.8276768E+01 0.4979353E-02 0.2360071E+00 -0.3566710E+00 -0.1206639E+00
75 -0.427712 -0.551527 -0.601035 0.1945441E+00 0.5130253E+00 0.1386823E+01 0.8773461E+01 0.1238302E-01 0.2730462E+00 -0.4178361E+00 -0.1447899E+00
77 -0.454542 0.412410 0.392789 0.1729200E+00 0.4473758E+00 0.1093885E+01 0.8267032E+01 0.3446257E-02 0.2286655E+00 -0.3454871E+00 -0.1168216E+00
78 -0.506627 1.534951 -2.800478 0.1481981E+00 0.5742793E+00 0.1159259E+01 0.4979979E+01 0.7935207E-01 0.2148757E+00 -0.2861815E+00 -0.7130585E-01
80 0.172822 -3.067375 3.517646 0.2393861E+00 0.8787255E+00 0.3081577E+01 0.7237547E+01 0.4913579E-02 0.4114466E+00 -0.6032119E+00 -0.1917653E+00
83 1.625621 -2.852125 -0.608738 0.1314202E+00 0.5224578E+00 0.9351639E+00 0.4480559E+01 0.7350337E-01 0.1846139E+00 -0.2386134E+00 -0.5399947E-01
85 -0.155121 -1.986244 -1.162672 0.3773006E-01 0.1129465E+00 0.5680304E-01 0.2589522E+01 0.2563422E-01 0.3101097E-01 -0.3378532E-01 -0.2774351E-02
86 0.565025 1.617161 -1.764441 0.5578189E-01 0.2221811E+00 0.1277850E+00 0.2525776E+01 0.2334498E-01 0.6041267E-01 -0.6528006E-01 -0.4867397E-02
87 0.706465 1.707617 2.952165 0.1864356E+00 0.7611781E+00 0.1988939E+01 0.5508182E+01 0.2191072E-01 0.3015592E+00 -0.4128238E+00 -0.1112646E+00
88 0.726316 2.898864 -2.052834 0.1631003E+00 0.6380178E+00 0.1423781E+01 0.5258619E+01 0.3984025E-01 0.2461319E+00 -0.3327592E+00 -0.8662739E-01
89 0.556494 2.718051 1.961781 0.1546996E+00 0.6281724E+00 0.1321867E+01 0.4890459E+01 0.2167940E-01 0.2326976E+00 -0.3083520E+00 -0.7565445E-01
90 0.133798 3.018312 3.429239 0.2412699E+00 0.8703185E+00 0.3095809E+01 0.7403551E+01 0.5976150E-02 0.4135300E+00 -0.6094805E+00 -0.1959504E+00
91 -0.171784 2.936596 -3.290328 0.2426341E+00 0.9086037E+00 0.3221985E+01 0.7158550E+01 0.3313349E-02 0.4224458E+00 -0.6177407E+00 -0.1952949E+00
92 0.704568 -1.667758 1.877538 0.3943932E-01 0.1538720E+00 0.5423112E-01 0.2046456E+01 0.8495973E-01 0.3876586E-01 -0.3906371E-01 -0.2978465E-03
96 0.868189 -2.963153 2.172491 0.1916731E+00 0.7176351E+00 0.1948510E+01 0.6118495E+01 0.4680054E-01 0.3025578E+00 -0.4257068E+00 -0.1231490E+00
99 1.107809 -1.898935 3.267069 0.2009097E+00 0.7471250E+00 0.2165507E+01 0.6356549E+01 0.3951300E-01 0.3224016E+00 -0.4580219E+00 -0.1356203E+00
100 0.878235 1.846261 -3.063132 0.1514569E+00 0.5715392E+00 0.1184424E+01 0.5188583E+01 0.1891855E-01 0.2188182E+00 -0.2947515E+00 -0.7593335E-01
102 -0.654754 2.536775 -1.859244 0.9994572E-01 0.4173391E+00 0.5249313E+00 0.3554112E+01 0.4029736E-01 0.1313594E+00 -0.1583841E+00 -0.2702465E-01
103 1.704840 -1.719130 0.458743 0.4870262E-01 0.2036877E+00 0.1052216E+00 0.2197365E+01 0.1673806E-01 0.5259696E-01 -0.5427199E-01 -0.1675034E-02
105 1.712120 2.890432 0.664384 0.1234861E+00 0.5411261E+00 0.8984027E+00 0.3899525E+01 0.1605022E-01 0.1781100E+00 -0.2209384E+00 -0.4282843E-01
106 1.836178 3.086760 -0.852329 0.1021653E+00 0.4166593E+00 0.5511412E+00 0.3692646E+01 0.1054645E-01 0.1335505E+00 -0.1629362E+00 -0.2938569E-01
107 2.246443 -0.795009 3.042042 0.7899593E-01 0.3382536E+00 0.3301517E+00 0.2962865E+01 0.3458011E-01 0.9813393E-01 -0.1117045E+00 -0.1357053E-01
109 1.907927 -0.497358 1.667310 0.3636272E-01 0.1505328E+00 0.5203135E-01 0.1827017E+01 0.8498102E-01 0.3654821E-01 -0.3546323E-01 0.1084982E-02
110 2.035668 0.566436 2.801323 0.9151392E-01 0.4022038E+00 0.4706233E+00 0.3184043E+01 0.4387337E-01 0.1203937E+00 -0.1402365E+00 -0.1984277E-01
111 2.190858 0.951264 -2.989085 0.1239084E+00 0.5084882E+00 0.8369610E+00 0.4173496E+01 0.3692753E-01 0.1731719E+00 -0.2192218E+00 -0.4604988E-01
112 1.946079 0.675672 -1.690687 0.4097262E-01 0.1721243E+00 0.7008955E-01 0.1949517E+01 0.3022298E-01 0.4266903E-01 -0.4230698E-01 0.3620538E-03
113 3.018121 0.694481 1.762745 0.1449727E+00 0.6143321E+00 0.1219576E+01 0.4487664E+01 0.1015663E-01 0.2172602E+00 -0.2809374E+00 -0.6367717E-01
115 2.694136 -1.844040 -0.762409 0.1231202E+00 0.5198605E+00 0.8614783E+00 0.4039010E+01 0.4841423E-01 0.1741318E+00 -0.2182986E+00 -0.4416671E-01
116 2.986701 -2.041820 0.727650 0.1153232E+00 0.4735269E+00 0.7160216E+00 0.3976150E+01 0.3785890E-02 0.1573717E+00 -0.1963618E+00 -0.3899001E-01
117 3.178855 -0.876898 1.879632 0.1440858E+00 0.5686366E+00 0.1119160E+01 0.4798961E+01 0.2072897E-01 0.2084754E+00 -0.2747918E+00 -0.6631631E-01
118 2.915106 -0.447168 -1.897503 0.1400704E+00 0.6012613E+00 0.1127514E+01 0.4329730E+01 0.2509670E-01 0.2086810E+00 -0.2670467E+00 -0.5836568E-01
119 3.024001 3.523483 0.122164 0.2213354E+00 0.8184132E+00 0.2620677E+01 0.6819072E+01 0.1294643E-02 0.3689363E+00 -0.5332694E+00 -0.1643330E+00
120 1.732327 1.818679 -0.505676 0.3839414E-01 0.1580073E+00 0.5905563E-01 0.1905655E+01 0.3655630E-01 0.3888069E-01 -0.3825956E-01 0.6211324E-03
121 3.075725 2.263686 -0.800949 0.1063022E+00 0.4425138E+00 0.6105042E+00 0.3714699E+01 0.2784933E-01 0.1422442E+00 -0.1738599E+00 -0.3161575E-01
122 3.299782 1.181451 -1.926970 0.1673085E+00 0.6450159E+00 0.1518781E+01 0.5427160E+01 0.2957789E-01 0.2533611E+00 -0.3454683E+00 -0.9210718E-01
123 2.842060 2.009905 0.606782 0.1266733E+00 0.5338251E+00 0.9125006E+00 0.4124356E+01 0.4122402E-01 0.1807077E+00 -0.2279592E+00 -0.4725145E-01
124 1.830532 -3.003963 0.820480 0.7300351E-01 0.3012405E+00 0.2663782E+00 0.2917020E+01 0.2026697E-01 0.8682027E-01 -0.9833042E-01 -0.1151015E-01
125 3.048190 -3.302437 -0.196734 0.2189267E+00 0.8242430E+00 0.2595083E+01 0.6648483E+01 0.2424685E-02 0.3657058E+00 -0.5253508E+00 -0.1596450E+00
126 3.558272 0.068737 3.072766 0.2200215E+00 0.8128126E+00 0.2585347E+01 0.6798265E+01 0.5133978E-02 0.3657069E+00 -0.5282107E+00 -0.1625038E+00
127 -4.017747 -1.503908 1.073538 0.3379042E+00 -0.1703632E+01 0.6273661E+01 -0.6630708E+01 0.7615014E-03 0.1867399E+00 -0.7993880E+00 -0.6126481E+00
128 -1.825232 2.779545 -0.475442 0.1714826E+00 0.7248247E+00 0.1688094E+01 0.5032075E+01 0.3962464E-01 0.2727780E+00 -0.3643497E+00 -0.9157178E-01
129 -1.068036 0.241038 -2.524996 0.3044004E+00 -0.1509925E+01 0.5123445E+01 -0.6286369E+01 0.1270489E-02 0.1438436E+00 -0.6651684E+00 -0.5213248E+00
130 3.582487 0.243029 -3.135616 0.2185408E+00 0.8178337E+00 0.2569674E+01 0.6680910E+01 0.6928380E-02 0.3639670E+00 -0.5234756E+00 -0.1595086E+00
131 0.338792 -2.643651 -1.187631 0.3205378E+00 -0.1611369E+01 0.5648147E+01 -0.6420224E+01 0.1509014E-02 0.1624947E+00 -0.7278317E+00 -0.5653369E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.188164 1.039058 1.219000 0.2820873E-01 0.1094315E+00 0.1555348E-01 0.1646050E+01 -0.3012974E+01 0.2574400E-01 -0.2413011E-01 0.1613885E-02
47 0.573911 0.533011 1.738623 0.6910596E-02 0.2625834E-01 0.5131891E-03 0.6579684E+00 -0.1373180E+01 0.5096272E-02 -0.3627959E-02 0.1468314E-02
50 -0.532510 1.517960 -0.636061 0.9717730E-02 0.3804372E-01 0.1198010E-02 0.8015640E+00 -0.1485777E+01 0.7611223E-02 -0.5711516E-02 0.1899707E-02
52 -1.040153 2.208922 1.457917 0.2004613E-01 0.6989438E-01 0.5420936E-02 0.1458439E+01 -0.2089999E+01 0.1589643E-01 -0.1431926E-01 0.1577169E-02
55 0.550840 1.679958 0.490796 0.7769318E-02 0.3021619E-01 0.6928664E-03 0.6950430E+00 -0.1392631E+01 0.5911096E-02 -0.4268145E-02 0.1642951E-02
57 -0.977405 1.335103 2.107631 0.2971029E-01 0.1142113E+00 0.1853912E-01 0.1719553E+01 -0.5077609E+01 0.2721823E-01 -0.2588364E-01 0.1334591E-02
58 -1.890453 -0.718556 0.324970 0.4968921E-02 0.1925877E-01 0.3424395E-03 0.5177118E+00 -0.1652873E+01 0.3625233E-02 -0.2435772E-02 0.1189461E-02
62 -1.405325 0.958269 2.095494 0.2953708E-01 0.1147024E+00 0.1778251E-01 0.1695586E+01 -0.3561507E+01 0.2722073E-01 -0.2576585E-01 0.1454877E-02
67 -0.577335 -0.629494 1.470521 0.1012225E-01 0.3879038E-01 0.1291020E-02 0.8414290E+00 -0.1534185E+01 0.7825036E-02 -0.5952478E-02 0.1872559E-02
70 0.037584 2.830124 -0.130877 0.4355592E-02 0.1737907E-01 0.2751524E-03 0.4606084E+00 -0.1591431E+01 0.3230051E-02 -0.2115335E-02 0.1114717E-02
76 -0.276248 0.512003 -1.710968 0.1301470E-01 0.5163905E-01 0.2285191E-02 0.9609300E+00 -0.1536368E+01 0.1067407E-01 -0.8438380E-02 0.2235691E-02
81 1.642246 -0.614296 -0.627277 0.9115972E-02 0.3336253E-01 0.9177813E-03 0.8216606E+00 -0.1480356E+01 0.6702617E-02 -0.5064601E-02 0.1638016E-02
84 0.610282 -1.734683 -0.404143 0.1108011E-01 0.4108776E-01 0.1444176E-02 0.9235795E+00 -0.1533994E+01 0.8429118E-02 -0.6586297E-02 0.1842821E-02
93 1.442669 2.200366 -0.961724 0.2693021E-01 0.1033558E+00 0.1156283E-01 0.1613162E+01 -0.1960967E+01 0.2417303E-01 -0.2250711E-01 0.1665917E-02
94 1.800838 0.572894 0.538439 0.6830998E-02 0.2536809E-01 0.4788430E-03 0.6680346E+00 -0.1373189E+01 0.4934130E-02 -0.3526238E-02 0.1407892E-02
95 2.244026 -0.998205 1.384730 0.2713744E-01 0.1027010E+00 0.1339057E-01 0.1644321E+01 -0.2811248E+01 0.2415323E-01 -0.2263121E-01 0.1522027E-02
97 1.394424 -2.215301 1.010757 0.2574629E-01 0.9732439E-01 0.1074487E-01 0.1589458E+01 -0.2125510E+01 0.2266628E-01 -0.2100145E-01 0.1664821E-02
98 1.832791 1.795967 1.839964 0.1107897E-01 0.5133900E-01 0.1782422E-02 0.7390343E+00 -0.1273695E+01 0.1013739E-01 -0.7440023E-02 0.2697363E-02
101 1.554734 1.032543 -2.176933 0.2725693E-01 0.1033709E+00 0.1277076E-01 0.1645672E+01 -0.2373203E+01 0.2431659E-01 -0.2279045E-01 0.1526134E-02
104 1.572048 -1.010751 2.243036 0.2008589E-01 0.7045241E-01 0.5458285E-02 0.1451674E+01 -0.2045471E+01 0.1600348E-01 -0.1439386E-01 0.1609620E-02
108 2.883629 0.013342 -0.030760 0.3528796E-02 0.1299613E-01 0.1491107E-03 0.4336875E+00 -0.1451697E+01 0.2400865E-02 -0.1552699E-02 0.8481665E-03
114 2.288122 1.489774 -1.104109 0.2177221E-01 0.7426742E-01 0.7208897E-02 0.1575140E+01 -0.3100971E+01 0.1725214E-01 -0.1593742E-01 0.1314720E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
69 1.182855 1.070764 1.132938 0.4180553E-02 0.1556175E-01 0.8892708E-04 0.4804088E+00 -0.1963607E+00 0.2905125E-02 -0.1919813E-02 0.9853124E-03
79 2.642354 0.018204 -0.013625 0.3499088E-02 0.1310405E-01 0.1049541E-03 0.4240977E+00 -0.5753420E+00 0.2415566E-02 -0.1555120E-02 0.8604458E-03
82 0.041984 2.401997 -0.082073 0.4154808E-02 0.1690034E-01 0.1515065E-03 0.4378270E+00 -0.4459037E+00 0.3125033E-02 -0.2024981E-02 0.1100052E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 92 1 13 2.473153 2.474839 29
2 72 1 24 1.876419 1.876524 24
3 99 1 33 1.809924 1.810127 24
4 96 1 39 1.829757 1.830048 23
5 80 1 41 1.744131 1.744138 23
6 125 2 5 1.779094 1.779107 24
7 86 3 15 2.332173 2.333715 28
8 78 3 23 1.932561 1.934239 26
9 102 3 25 2.069438 2.069615 27
10 91 3 26 1.738782 1.738791 23
11 100 3 34 1.922732 1.923241 25
12 88 3 40 1.892431 1.893000 25
13 60 4 16 2.514420 2.515682 30
14 90 4 21 1.742010 1.742015 22
15 87 4 22 1.829665 1.829921 26
16 89 4 27 1.904921 1.905182 25
17 66 4 35 1.891275 1.891831 26
18 71 4 38 2.183821 2.184830 29
19 103 5 13 2.380989 2.382906 28
20 115 5 18 1.986073 1.986193 25
21 83 5 28 1.977683 1.979009 26
22 116 5 29 2.023838 2.024182 25
23 124 5 39 2.199004 2.199685 26
24 119 6 8 1.775625 1.775625 23
25 120 6 15 2.478325 2.479965 29
26 123 6 20 1.977451 1.977607 26
27 105 6 27 1.980765 1.981057 27
28 121 6 31 2.051736 2.052310 25
29 106 6 40 2.071831 2.072209 27
30 51 7 9 1.741968 1.741972 21
31 64 7 16 2.464188 2.465915 31
32 128 7 25 1.856377 1.856558 23
33 53 7 32 1.857303 1.857631 24
34 63 7 38 1.805337 1.805600 28
35 48 10 16 2.343614 2.346049 30
36 49 10 17 1.975666 1.976658 26
37 59 10 24 2.033822 2.033940 28
38 56 10 32 2.101434 2.102007 28
39 61 10 35 2.084174 2.084603 28
40 54 10 37 1.766804 1.766835 24
41 109 11 13 2.496323 2.498389 29
42 126 11 19 1.777781 1.777789 25
43 113 11 20 1.922990 1.923203 26
44 110 11 22 2.098226 2.098418 26
45 117 11 29 1.938626 1.938964 25
46 107 11 33 2.163189 2.163948 27
47 112 12 15 2.447687 2.449443 28
48 118 12 18 1.934388 1.934528 25
49 130 12 30 1.779910 1.779916 25
50 122 12 31 1.878669 1.878818 27
51 111 12 34 1.991927 1.992410 25
52 74 13 36 1.721139 1.721202 23
53 45 14 17 3.196260 3.202894 35
54 75 14 36 1.680675 1.680697 21
55 68 14 42 1.679473 1.684049 24
56 85 14 44 1.795196 1.802756 24
57 73 15 36 1.732160 1.732176 23
58 65 16 35 2.512557 2.515920 29
59 77 16 36 1.729420 1.729493 24
60 127 17 43 0.975718 0.975842 19
61 129 23 42 1.010531 1.010619 20
62 131 28 44 0.994699 0.994766 19

Timing

Factor
Cpu 163166.37
System 612.29
Elapsed 164713.90


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