GENERAL INFO

Title: /PMo P01Mo11O39-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114992
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo11O39P
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: -6
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 0.34
System 0.03
Elapsed 0.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.57
System 0.05
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.73
System 0.05
Elapsed 0.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.52

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -321.3166 eV
Kinetic Energy 401.5988 eV
Coulomb (Steric+OrbInt) Energy -133.3669 eV
XC Energy -345.2889 eV
Solvation -42.8249 eV
Total Bonding Energy -441.1985 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000088483
Orthogonalized Fragments: 0.00038706178244
SCF: 0.00017144845716

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
0.21716770 -1.98603419 -0.34656683 2.02770861

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.28655427 2.24078828 -2.47595377 11.05241404 5.60435811 3.23414022

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.917578 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.220 40.532 223.899 312.651
Internal Energy (kcal.mol-1): 0.889 0.889 126.574 128.352
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 214.308 220.269
G (kJ.mol-1 // kcal.mol-1) -42419.7 // -10138.5

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.050529 -2.609938 2.519709
Mo 0.112923 2.535993 -2.478033
Mo -0.026499 2.620620 2.461092
Mo 2.445574 -2.610029 -0.023903
Mo 2.686522 2.482752 -0.139021
Mo -2.606601 2.453245 0.064087
Mo -2.651002 -2.483240 -0.106531
Mo -2.442715 -0.270262 -2.721624
Mo -2.491728 0.159547 2.662328
Mo 2.512002 -0.170546 2.588215
Mo 2.436529 -0.063623 -2.672256
P -0.071545 -0.047806 -0.042628
O 0.825285 -0.979394 0.847591
O -1.028686 -0.897136 -0.918310
O 0.875401 0.825209 -0.942071
O -0.892398 0.904635 0.901969
O -3.001923 -1.172289 1.189755
O 3.008598 -1.159177 -1.160746
O -3.059057 1.169814 -1.119967
O 3.010162 1.218992 1.218717
O 1.301601 -1.217151 -3.306493
O 1.106582 1.172449 2.991671
O -1.158945 1.156685 -2.995383
O -1.170517 -1.176400 3.065396
O -1.170585 3.036498 -1.113469
O -1.210344 -3.071245 1.233453
O 1.182742 3.114078 1.159692
O 1.214180 -3.258788 -1.103960
O 3.358252 -1.436370 1.545343
O -3.448318 -1.549909 -1.562390
O 3.452439 1.541837 -1.489328
O -3.424231 1.449594 1.566405
O 1.436078 -1.473312 3.451046
O 1.512263 1.531563 -3.377793
O -1.506508 1.509685 3.467209
O -1.721052 -1.478710 -3.750343
O -1.555542 -3.593056 -1.284260
O -1.539517 3.350462 1.554656
O 1.533715 -3.387443 1.595045
O 1.498404 3.389081 -1.445470
O -0.220335 -3.780824 3.772650
O 3.803614 -0.177309 -3.756188
O -0.195114 3.753382 -3.675897
O 0.232626 3.793110 3.721924
O 3.782718 -3.723299 -0.163395
O 3.844157 3.736585 0.193363
O -3.805381 3.696798 -0.168580
O -3.903645 -3.637327 0.226548
O -3.793109 0.292888 -3.681268
O -3.714724 -0.195680 3.843081
O 3.686057 0.187124 3.818435
H -0.590494 -3.341590 -1.265761

Total CPs

Type CP Number
3,-3 52
3,+1 37
3,+3 13
3,-1 75

CP type: (3,-3) Atom

CP # x y z rho
1 0.050529 -2.609938 2.519709 0.1240650E+06
2 0.112923 2.535993 -2.478033 0.1240650E+06
3 -0.026499 2.620620 2.461092 0.1240650E+06
4 2.445574 -2.610029 -0.023903 0.1240649E+06
5 2.686522 2.482752 -0.139021 0.1240650E+06
6 -2.606601 2.453245 0.064087 0.1240649E+06
7 -2.651002 -2.483240 -0.106531 0.1240650E+06
8 -2.442715 -0.270262 -2.721624 0.1240648E+06
9 -2.491728 0.159547 2.662328 0.1240650E+06
10 2.512002 -0.170546 2.588215 0.1240650E+06
11 2.436529 -0.063623 -2.672256 0.1240649E+06
12 -0.071545 -0.047806 -0.042628 0.2439550E+04
13 0.825285 -0.979394 0.847591 0.3187961E+03
14 -1.028686 -0.897136 -0.918310 0.3187891E+03
15 0.875401 0.825209 -0.942071 0.3187995E+03
16 -0.892398 0.904635 0.901969 0.3187955E+03
17 -3.001923 -1.172289 1.189755 0.3190430E+03
18 3.008598 -1.159177 -1.160746 0.3189658E+03
19 -3.059057 1.169814 -1.119967 0.3191911E+03
20 3.010162 1.218992 1.218717 0.3189976E+03
21 1.301601 -1.217151 -3.306493 0.3194861E+03
22 1.106582 1.172449 2.991671 0.3190117E+03
23 -1.158945 1.156685 -2.995383 0.3189707E+03
24 -1.170517 -1.176400 3.065396 0.3190051E+03
25 -1.170585 3.036498 -1.113469 0.3190025E+03
26 -1.210344 -3.071245 1.233453 0.3190536E+03
27 1.182742 3.114078 1.159692 0.3190720E+03
28 1.214180 -3.258788 -1.103960 0.3193706E+03
29 3.358252 -1.436370 1.545343 0.3191507E+03
30 -3.448318 -1.549909 -1.562390 0.3190452E+03
31 3.452439 1.541837 -1.489328 0.3191952E+03
32 -3.424231 1.449594 1.566405 0.3190599E+03
33 1.436078 -1.473312 3.451046 0.3190743E+03
34 1.512263 1.531563 -3.377793 0.3190496E+03
35 -1.506508 1.509685 3.467209 0.3191245E+03
36 -1.721052 -1.478710 -3.750343 0.3194323E+03
37 -1.555542 -3.593056 -1.284260 0.3187924E+03
38 -1.539517 3.350462 1.554656 0.3190812E+03
39 1.533715 -3.387443 1.595045 0.3190632E+03
40 1.498404 3.389081 -1.445470 0.3190638E+03
41 -0.220335 -3.780824 3.772650 0.3194239E+03
42 3.803614 -0.177309 -3.756188 0.3193731E+03
43 -0.195114 3.753382 -3.675897 0.3194326E+03
44 0.232626 3.793110 3.721924 0.3193970E+03
45 3.782718 -3.723299 -0.163395 0.3193850E+03
46 3.844157 3.736585 0.193363 0.3194071E+03
47 -3.805381 3.696798 -0.168580 0.3193945E+03
48 -3.903645 -3.637327 0.226548 0.3194286E+03
49 -3.793109 0.292888 -3.681268 0.3193768E+03
50 -3.714724 -0.195680 3.843081 0.3194192E+03
51 3.686057 0.187124 3.818435 0.3194109E+03
52 -0.590494 -3.341590 -1.265761 0.4405760E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 0.588361 1.726557 0.478334 0.6971706E-02 0.2811163E-01 0.6197176E-03 0.6236758E+00 -0.1425342E+01 0.5415795E-02 -0.3803681E-02 0.1612113E-02
57 -2.047180 2.005995 2.078894 0.1203078E-01 0.5558592E-01 0.1925707E-02 0.7830776E+00 -0.1206111E+01 0.1107799E-01 -0.8259501E-02 0.2818490E-02
58 -2.133881 1.160883 1.222064 0.2303414E-01 0.9039110E-01 0.1177701E-01 0.1421589E+01 -0.7446324E+01 0.2041931E-01 -0.1824084E-01 0.2178465E-02
61 -0.670423 -1.736222 0.505883 0.8113768E-02 0.3322322E-01 0.8747396E-03 0.6795307E+00 -0.1437693E+01 0.6477878E-02 -0.4649952E-02 0.1827927E-02
63 0.061114 -3.085109 0.121675 0.4665233E-02 0.1882289E-01 0.3963872E-03 0.4768507E+00 -0.2544153E+01 0.3511137E-02 -0.2316550E-02 0.1194586E-02
64 -1.777987 1.742088 -1.735510 0.1115192E-01 0.5395827E-01 0.1988367E-02 0.7108937E+00 -0.1286687E+01 0.1059132E-01 -0.7693071E-02 0.2898248E-02
68 -0.539209 1.670940 -0.560432 0.8536865E-02 0.3499719E-01 0.9681723E-03 0.7021190E+00 -0.1434414E+01 0.6856706E-02 -0.4964115E-02 0.1892591E-02
70 -1.046199 1.338963 2.154071 0.2126381E-01 0.8119600E-01 0.8399253E-02 0.1385098E+01 -0.3013476E+01 0.1821868E-01 -0.1613837E-01 0.2080318E-02
72 2.010521 -2.018741 2.072125 0.1196340E-01 0.5525955E-01 0.1948991E-02 0.7803631E+00 -0.1227372E+01 0.1100670E-01 -0.8198505E-02 0.2808191E-02
73 -0.104677 2.996102 0.132059 0.5238086E-02 0.2135018E-01 0.5752907E-03 0.5099168E+00 -0.8787883E+01 0.4011981E-02 -0.2686416E-02 0.1325564E-02
75 -1.330276 2.105135 1.072845 0.2435699E-01 0.9725668E-01 0.1307714E-01 0.1450106E+01 -0.4734594E+01 0.2208580E-01 -0.1985743E-01 0.2228369E-02
77 0.532245 -1.605941 -1.673167 0.2912238E-02 0.1124787E-01 0.7481086E-04 0.3638488E+00 -0.1147312E+01 0.2045167E-02 -0.1278366E-02 0.7668007E-03
79 1.156941 -1.184699 2.115806 0.2128225E-01 0.8205915E-01 0.9499061E-02 0.1372509E+01 -0.5866338E+01 0.1836931E-01 -0.1622384E-01 0.2145473E-02
80 -1.719267 -0.498901 0.591710 0.9007310E-02 0.3784274E-01 0.1191188E-02 0.7100504E+00 -0.1494815E+01 0.7426716E-02 -0.5392749E-02 0.2033968E-02
82 0.271616 -1.946359 -0.761144 0.5470199E-02 0.2211484E-01 0.5468963E-03 0.5291775E+00 -0.2440892E+01 0.4173417E-02 -0.2818126E-02 0.1355292E-02
85 1.605542 -1.989066 -1.965316 0.7126669E-02 0.3217472E-01 0.1014778E-02 0.5652527E+00 -0.1793131E+01 0.6120239E-02 -0.4196798E-02 0.1923441E-02
86 0.547443 0.453039 1.671004 0.8100561E-02 0.3375682E-01 0.9044857E-03 0.6669760E+00 -0.1439365E+01 0.6564261E-02 -0.4689317E-02 0.1874944E-02
88 1.270840 -2.172895 1.055136 0.2430471E-01 0.9663147E-01 0.1289431E-01 0.1454271E+01 -0.4658654E+01 0.2196059E-01 -0.1976331E-01 0.2197276E-02
93 1.647028 -0.595581 -0.555279 0.8573497E-02 0.3621905E-01 0.1021335E-02 0.6832916E+00 -0.1418568E+01 0.7067683E-02 -0.5080602E-02 0.1987080E-02
94 2.081224 -1.364478 1.018567 0.2171035E-01 0.8399527E-01 0.9209188E-02 0.1386127E+01 -0.3294456E+01 0.1885038E-01 -0.1670195E-01 0.2148435E-02
95 2.949987 -0.045838 0.099012 0.4485157E-02 0.1812468E-01 0.3950415E-03 0.4637733E+00 -0.4476453E+01 0.3371019E-02 -0.2210868E-02 0.1160150E-02
100 -2.207539 -1.150074 -1.306857 0.2615653E-01 0.1077345E+00 0.1652975E-01 0.1474208E+01 -0.6281763E+01 0.2457338E-01 -0.2221313E-01 0.2360248E-02
101 -1.744629 0.550028 -0.514451 0.9028711E-02 0.3765435E-01 0.1166007E-02 0.7164309E+00 -0.1481306E+01 0.7399756E-02 -0.5385924E-02 0.2013832E-02
102 1.678243 0.498013 0.564092 0.6915016E-02 0.2799312E-01 0.6267894E-03 0.6178511E+00 -0.1446894E+01 0.5386169E-02 -0.3774058E-02 0.1612111E-02
106 -2.912861 -0.193452 -0.187313 0.4938353E-02 0.2035722E-01 0.4205770E-03 0.4847653E+00 -0.2006138E+01 0.3804056E-02 -0.2518808E-02 0.1285249E-02
110 -0.206800 -0.392920 -3.143595 0.3412294E-02 0.1370562E-01 0.1732092E-03 0.3888587E+00 -0.1646322E+01 0.2506335E-02 -0.1586264E-02 0.9200705E-03
112 -1.774466 -1.781142 1.808350 0.1188814E-01 0.5856292E-01 0.2303839E-02 0.7286409E+00 -0.1260956E+01 0.1153846E-01 -0.8436188E-02 0.3102271E-02
114 -0.583961 0.502708 -1.693218 0.9209401E-02 0.3914692E-01 0.1236754E-02 0.7122534E+00 -0.1458575E+01 0.7686259E-02 -0.5585787E-02 0.2100471E-02
123 2.148560 0.978589 -1.399991 0.1910220E-01 0.7179212E-01 0.6220723E-02 0.1310213E+01 -0.2540985E+01 0.1588464E-01 -0.1382126E-01 0.2063386E-02
124 0.132839 3.016156 -0.101037 0.5209553E-02 0.2135774E-01 0.5362117E-03 0.5051169E+00 -0.3263616E+01 0.4009131E-02 -0.2678825E-02 0.1330306E-02
128 0.093492 -0.126151 2.974274 0.5257050E-02 0.2164255E-01 0.5498983E-03 0.5060673E+00 -0.3377973E+01 0.4063449E-02 -0.2716261E-02 0.1347188E-02
129 -0.270978 -1.022425 -2.579528 0.3314040E-02 0.1329072E-01 0.1311008E-03 0.3819393E+00 -0.1334651E+01 0.2426630E-02 -0.1530580E-02 0.8960496E-03
130 -0.575500 -0.556832 1.700906 0.8031558E-02 0.3323033E-01 0.8691355E-03 0.6679513E+00 -0.1429464E+01 0.6463232E-02 -0.4618882E-02 0.1844351E-02
144 1.749348 1.822236 1.762957 0.1187155E-01 0.5792480E-01 0.2273732E-02 0.7349557E+00 -0.1275755E+01 0.1142797E-01 -0.8374746E-02 0.3053226E-02
145 1.395143 2.051534 -0.989024 0.2149718E-01 0.8155177E-01 0.8255993E-02 0.1404373E+01 -0.2723792E+01 0.1836401E-01 -0.1634007E-01 0.2023936E-02
158 1.319141 0.976501 -2.148044 0.2440097E-01 0.9596182E-01 0.1241726E-01 0.1474098E+01 -0.3783309E+01 0.2188769E-01 -0.1978492E-01 0.2102770E-02
160 2.068408 2.013798 -2.018382 0.1153877E-01 0.5320617E-01 0.1790430E-02 0.7631044E+00 -0.1219313E+01 0.1055944E-01 -0.7817336E-02 0.2742103E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 2.339107 -0.016873 0.066796 0.3839048E-02 0.1587179E-01 0.1183171E-03 0.4086579E+00 -0.3111506E+00 0.2915553E-02 -0.1863160E-02 0.1052394E-02
59 -0.115185 -2.412240 -0.141929 0.3643712E-02 0.1492578E-01 0.8525622E-04 0.3983360E+00 -0.2430394E+00 0.2735358E-02 -0.1739271E-02 0.9960870E-03
66 1.114811 1.115233 1.040399 0.4232986E-02 0.1714504E-01 0.1111758E-03 0.4451976E+00 -0.3486110E+00 0.3175545E-02 -0.2064830E-02 0.1110714E-02
74 -1.832854 1.804468 1.870000 0.1148307E-01 0.5119570E-01 0.9936117E-03 0.7867014E+00 -0.5000003E+00 0.1021077E-01 -0.7622619E-02 0.2588153E-02
89 0.748206 -1.433941 -1.491630 0.2861945E-02 0.1138592E-01 0.5814768E-04 0.3491516E+00 -0.8121865E+00 0.2063295E-02 -0.1280111E-02 0.7831843E-03
90 1.789203 -1.818316 1.836308 0.1132255E-01 0.5048862E-01 0.9641418E-03 0.7792197E+00 -0.4209418E+00 0.1005401E-01 -0.7485862E-02 0.2568146E-02
109 -0.150545 -0.444209 -2.576700 0.3038231E-02 0.1221272E-01 0.8831284E-04 0.3596130E+00 -0.7854758E+00 0.2218448E-02 -0.1383715E-02 0.8347330E-03
111 -1.132605 -1.138065 1.152686 0.4787301E-02 0.1966717E-01 0.1426473E-03 0.4764557E+00 -0.2789972E+00 0.3668300E-02 -0.2419808E-02 0.1248492E-02
119 -2.411846 0.039679 0.064528 0.4509317E-02 0.1887698E-01 0.1821467E-03 0.4492953E+00 -0.3429498E+00 0.3499552E-02 -0.2279860E-02 0.1219693E-02
120 -1.164345 1.111990 -1.122147 0.4936158E-02 0.2023147E-01 0.1467426E-03 0.4874171E+00 -0.2051026E+00 0.3782794E-02 -0.2507720E-02 0.1275074E-02
122 0.082181 2.315482 -0.020820 0.4140811E-02 0.1707581E-01 0.1253543E-03 0.4308978E+00 -0.3544085E+00 0.3152548E-02 -0.2036145E-02 0.1116404E-02
127 0.007256 -0.058700 2.311541 0.4319991E-02 0.1787359E-01 0.1425945E-03 0.4417802E+00 -0.3689858E+00 0.3307939E-02 -0.2147482E-02 0.1160457E-02
147 1.868904 1.777270 -1.807998 0.1095807E-01 0.4872228E-01 0.9028879E-03 0.7646141E+00 -0.4597739E+00 0.9672618E-02 -0.7164668E-02 0.2507951E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.832061 1.764548 -0.565487 0.1884325E+00 0.7625960E+00 0.1987277E+01 0.5596435E+01 0.2740813E-01 0.3049251E+00 -0.4192012E+00 -0.1142761E+00
56 -3.015961 1.916253 0.858074 0.1221825E+00 0.4719568E+00 0.7477221E+00 0.4392640E+01 0.3555379E-01 0.1650402E+00 -0.2120911E+00 -0.4705096E-01
60 -2.046687 -3.050649 -0.715474 0.1342095E+00 0.4960502E+00 0.8911776E+00 0.4887196E+01 0.1212449E+00 0.1836873E+00 -0.2433621E+00 -0.5967477E-01
62 -1.889785 -2.774918 0.594146 0.1001053E+00 0.4081909E+00 0.5079086E+00 0.3643440E+01 0.1273257E-01 0.1299993E+00 -0.1579508E+00 -0.2795155E-01
65 -1.843237 2.744640 -0.555621 0.1306419E+00 0.5327376E+00 0.9114372E+00 0.4350813E+01 0.1194464E-01 0.1853664E+00 -0.2375483E+00 -0.5218195E-01
67 -2.032929 2.906162 0.846107 0.1062333E+00 0.4234367E+00 0.5625729E+00 0.3877863E+01 0.2362208E-01 0.1389907E+00 -0.1721222E+00 -0.3313149E-01
69 -0.450472 1.730824 1.652285 0.3708083E-01 0.1494584E+00 0.5177117E-01 0.1901116E+01 0.6144736E-01 0.3674882E-01 -0.3613302E-01 0.6157958E-03
71 -0.800488 2.027357 2.969415 0.8992798E-01 0.3549182E+00 0.3859378E+00 0.3504636E+01 0.1560351E-01 0.1109805E+00 -0.1332315E+00 -0.2225095E-01
76 0.027564 -3.323393 -1.201020 0.3252803E-01 0.1034498E+00 0.4618124E-01 0.2207902E+01 0.1021508E-01 0.2675859E-01 -0.2765473E-01 -0.8961408E-03
78 -0.093267 -3.235121 3.189117 0.2280017E+00 0.8241366E+00 0.2750535E+01 0.7115040E+01 0.1693167E-02 0.3816797E+00 -0.5573251E+00 -0.1756455E+00
81 0.425788 -1.762811 1.653597 0.3844155E-01 0.1553950E+00 0.5649192E-01 0.1941679E+01 0.2063141E-01 0.3847115E-01 -0.3809353E-01 0.3776149E-03
83 0.835287 -3.001271 2.018595 0.1451955E+00 0.5689290E+00 0.1097603E+01 0.4858220E+01 0.6750845E-01 0.2099874E+00 -0.2777426E+00 -0.6775519E-01
84 1.319183 -2.184323 -2.156460 0.7578421E-02 0.3116891E-01 0.1695574E-02 0.6464319E+00 0.4443462E+00 0.6034343E-02 -0.4276457E-02 0.1757885E-02
87 1.606382 -1.762240 0.400949 0.3882638E-01 0.1536833E+00 0.5710400E-01 0.1996172E+01 0.1781100E-01 0.3839632E-01 -0.3837180E-01 0.2451412E-04
91 2.724595 -1.840149 -0.626869 0.1369320E+00 0.5540243E+00 0.1001015E+01 0.4524728E+01 0.1059276E-01 0.1967878E+00 -0.2550695E+00 -0.5828170E-01
92 2.905497 -1.985669 0.796633 0.7884045E-01 0.3157351E+00 0.2930188E+00 0.3163774E+01 0.3230521E-02 0.9424394E-01 -0.1095541E+00 -0.1531018E-01
96 3.139268 0.020232 3.245419 0.2272631E+00 0.8112358E+00 0.2705005E+01 0.7189206E+01 0.5707197E-02 0.3782119E+00 -0.5536148E+00 -0.1754029E+00
97 3.167015 -0.123631 -3.251274 0.2211840E+00 0.8021950E+00 0.2583002E+01 0.6949005E+01 0.1558316E-01 0.3659682E+00 -0.5313877E+00 -0.1654195E+00
98 2.951363 0.774507 -2.043114 0.6521521E-01 0.2657305E+00 0.1956457E+00 0.2740017E+01 0.2094308E-02 0.7462617E-01 -0.8281971E-01 -0.8193544E-02
99 2.756189 0.559509 1.863429 0.1095528E+00 0.4589661E+00 0.6356749E+00 0.3765922E+01 0.1113110E-01 0.1485123E+00 -0.1822831E+00 -0.3377077E-01
103 -3.145220 -0.029889 3.292670 0.2277164E+00 0.8204776E+00 0.2736723E+01 0.7131873E+01 0.4620669E-03 0.3805605E+00 -0.5560016E+00 -0.1754411E+00
104 -3.164875 0.030693 -3.232322 0.2202446E+00 0.8114310E+00 0.2591277E+01 0.6821350E+01 0.1996898E-01 0.3658658E+00 -0.5288738E+00 -0.1630080E+00
105 -2.751767 0.479654 -1.877864 0.6331969E-01 0.2664710E+00 0.1911415E+00 0.2601325E+01 0.7972947E-02 0.7329423E-01 -0.7997072E-01 -0.6676484E-02
107 -2.966845 0.838406 2.068686 0.1382554E+00 0.5417118E+00 0.9880178E+00 0.4702351E+01 0.5382533E-01 0.1964236E+00 -0.2574192E+00 -0.6099564E-01
108 -1.665906 0.518772 1.748262 0.3583173E-01 0.1439322E+00 0.4741426E-01 0.1864525E+01 0.1264144E-01 0.3517058E-01 -0.3435811E-01 0.8124661E-03
113 -2.056215 -0.916678 -3.269165 0.2234191E+00 0.8476243E+00 0.2725034E+01 0.6687705E+01 0.1327560E-01 0.3774649E+00 -0.5430238E+00 -0.1655588E+00
115 -1.790708 -0.549625 2.853460 0.1381989E+00 0.5740049E+00 0.1042013E+01 0.4434776E+01 0.2721344E-01 0.2017334E+00 -0.2599657E+00 -0.5823223E-01
116 -1.705115 -0.562723 -1.782052 0.4609655E-01 0.1866993E+00 0.8849826E-01 0.2187348E+01 0.8418704E-02 0.4813224E-01 -0.4958964E-01 -0.1457404E-02
117 -2.741382 -0.537813 1.884644 0.1011432E+00 0.4158165E+00 0.5222492E+00 0.3638643E+01 0.9348598E-02 0.1323447E+00 -0.1607354E+00 -0.2839062E-01
118 -1.761801 0.481549 -2.847268 0.1320248E+00 0.5424682E+00 0.9417073E+00 0.4348418E+01 0.1700150E-01 0.1886980E+00 -0.2417789E+00 -0.5308092E-01
121 -1.718202 1.649953 0.472641 0.3902807E-01 0.1560912E+00 0.5782731E-01 0.1982424E+01 0.1624645E-01 0.3890849E-01 -0.3879418E-01 0.1143084E-03
125 -0.557503 1.802124 -2.733459 0.1294013E+00 0.5473409E+00 0.9165529E+00 0.4167921E+01 0.1972574E-01 0.1862766E+00 -0.2357179E+00 -0.4944133E-01
126 -0.205442 -1.326428 -3.495883 0.6204342E-02 0.2540795E-01 0.1222319E-02 0.5681589E+00 0.1179549E+00 0.4836148E-02 -0.3320308E-02 0.1515839E-02
131 0.289760 -0.425343 0.317302 0.1974671E+00 0.6612578E+00 0.2068041E+01 0.6978040E+01 0.4790201E-02 0.3024714E+00 -0.4396284E+00 -0.1371570E+00
132 0.778972 -2.000180 2.989609 0.1113821E+00 0.4376842E+00 0.6163202E+00 0.4059551E+01 0.2618793E-01 0.1469808E+00 -0.1845405E+00 -0.3755971E-01
133 1.930759 -0.859302 3.027135 0.1507071E+00 0.5893433E+00 0.1194264E+01 0.4990388E+01 0.5628456E-01 0.2207677E+00 -0.2941996E+00 -0.7343189E-01
134 1.828853 -0.679751 -3.010167 0.2270591E+00 0.8561531E+00 0.2818611E+01 0.6801845E+01 0.1370417E-01 0.3853347E+00 -0.5566311E+00 -0.1712964E+00
135 -2.954566 -0.939735 -2.097182 0.1175413E+00 0.4501343E+00 0.6877913E+00 0.4317726E+01 0.3221117E-01 0.1560039E+00 -0.1994742E+00 -0.4347033E-01
136 1.627090 0.370323 -1.776696 0.3571338E-01 0.1398133E+00 0.4636666E-01 0.1908898E+01 0.5491988E-01 0.3442261E-01 -0.3389189E-01 0.5307180E-03
137 0.478758 1.647654 -1.678828 0.4222447E-01 0.1710312E+00 0.7054208E-01 0.2062899E+01 0.9932045E-02 0.4320605E-01 -0.4365428E-01 -0.4482396E-03
138 0.570789 1.848270 2.724926 0.1419546E+00 0.5830710E+00 0.1094467E+01 0.4565350E+01 0.1120999E-01 0.2080920E+00 -0.2704162E+00 -0.6232422E-01
139 -0.567092 2.778906 -1.753147 0.1326675E+00 0.5503677E+00 0.9491174E+00 0.4320837E+01 0.1854151E-01 0.1908133E+00 -0.2440347E+00 -0.5322140E-01
140 -0.049354 3.001550 0.078144 0.5239236E-02 0.2117286E-01 0.6023376E-03 0.5143755E+00 0.9357664E+01 0.3982594E-02 -0.2671972E-02 0.1310622E-02
141 -0.050770 3.185997 -3.117951 0.2283311E+00 0.8319678E+00 0.2777017E+01 0.7065047E+01 0.8820195E-03 0.3835735E+00 -0.5591550E+00 -0.1755815E+00
142 0.110718 3.246399 3.134952 0.2252267E+00 0.8117094E+00 0.2670468E+01 0.7078031E+01 0.2009606E-02 0.3746726E+00 -0.5464178E+00 -0.1717452E+00
143 0.850237 1.991017 -2.934716 0.1344928E+00 0.5302516E+00 0.9339345E+00 0.4588066E+01 0.5920579E-01 0.1897431E+00 -0.2469234E+00 -0.5718025E-01
146 1.892497 2.798451 0.541183 0.9251216E-01 0.3840381E+00 0.4337453E+00 0.3395499E+01 0.8930800E-02 0.1183397E+00 -0.1406699E+00 -0.2233020E-01
148 1.958052 -2.997945 0.829824 0.1135418E+00 0.4348726E+00 0.6349342E+00 0.4218685E+01 0.2468293E-01 0.1489201E+00 -0.1891220E+00 -0.4020190E-01
149 1.782359 -2.952980 -0.595295 0.2126205E+00 0.8198415E+00 0.2483967E+01 0.6366368E+01 0.2583398E-01 0.3541158E+00 -0.5032712E+00 -0.1491554E+00
150 1.641539 -0.567319 1.688160 0.3101845E-01 0.1239258E+00 0.3316731E-01 0.1702752E+01 0.5200068E-01 0.2944660E-01 -0.2791174E-01 0.1534861E-02
151 2.720643 -0.642543 -1.870840 0.1286781E+00 0.5171760E+00 0.8713318E+00 0.4370011E+01 0.6861753E-02 0.1803654E+00 -0.2314368E+00 -0.5107137E-01
152 3.304940 3.152858 0.038136 0.2268167E+00 0.8079702E+00 0.2688635E+01 0.7194649E+01 0.1869996E-02 0.3768726E+00 -0.5517527E+00 -0.1748801E+00
153 -3.246690 3.117418 -0.059067 0.2242280E+00 0.8127992E+00 0.2654731E+01 0.7016376E+01 0.8365486E-02 0.3730876E+00 -0.5429753E+00 -0.1698878E+00
154 -0.622993 -2.832340 1.834965 0.1620637E+00 0.6705096E+00 0.1465634E+01 0.4950901E+01 0.4590200E-01 0.2500694E+00 -0.3325114E+00 -0.8244199E-01
155 -0.829533 2.986325 1.972422 0.1476333E+00 0.5695010E+00 0.1125592E+01 0.4989907E+01 0.5064845E-01 0.2133234E+00 -0.2842715E+00 -0.7094812E-01
156 0.847231 2.965872 -1.921420 0.1399132E+00 0.5504058E+00 0.1017078E+01 0.4720934E+01 0.5928500E-01 0.2000022E+00 -0.2624030E+00 -0.6240075E-01
157 0.618329 2.864570 1.767427 0.1691077E+00 0.6908112E+00 0.1592639E+01 0.5158533E+01 0.3603244E-01 0.2636174E+00 -0.3545320E+00 -0.9091458E-01
159 1.749315 1.630186 -0.534589 0.2906561E-01 0.1151814E+00 0.2829869E-01 0.1643853E+01 0.1315569E-01 0.2708613E-01 -0.2537690E-01 0.1709228E-02
161 1.766925 0.537988 2.780589 0.1182003E+00 0.4902949E+00 0.7384764E+00 0.4001167E+01 0.1442819E-01 0.1634555E+00 -0.2043373E+00 -0.4088176E-01
162 1.941365 0.778831 -3.023414 0.1252524E+00 0.4774361E+00 0.7847766E+00 0.4525586E+01 0.3106907E-01 0.1696009E+00 -0.2198428E+00 -0.5024191E-01
163 3.079280 1.975050 -0.859250 0.1860853E+00 0.7149034E+00 0.1858483E+01 0.5846363E+01 0.5562572E-01 0.2932999E+00 -0.4078740E+00 -0.1145741E+00
164 -1.804540 -1.657250 -0.495340 0.4313115E-01 0.1745140E+00 0.7449582E-01 0.2094601E+01 0.8912497E-02 0.4431638E-01 -0.4500426E-01 -0.6878813E-03
165 -0.590515 -1.847162 2.791152 0.1260512E+00 0.5194258E+00 0.8500066E+00 0.4204053E+01 0.4078014E-02 0.1775582E+00 -0.2252599E+00 -0.4770173E-01
166 3.159799 -3.204808 -0.097242 0.2227130E+00 0.8110779E+00 0.2629032E+01 0.6952271E+01 0.1243657E-01 0.3701310E+00 -0.5374926E+00 -0.1673616E+00
167 -0.806006 -3.395641 -1.268426 0.3187812E+00 -0.1655352E+01 0.5714697E+01 -0.6192663E+01 0.3501085E-02 0.1512345E+00 -0.7163070E+00 -0.5650725E+00
168 2.046924 2.942575 -0.823231 0.1216178E+00 0.4708088E+00 0.7408704E+00 0.4369485E+01 0.2375105E-01 0.1641845E+00 -0.2106667E+00 -0.4648227E-01
169 -3.319653 -3.099817 0.070300 0.2280240E+00 0.8381370E+00 0.2788647E+01 0.6997331E+01 0.3453254E-02 0.3840529E+00 -0.5585716E+00 -0.1745187E+00
170 -3.051598 -1.981035 -0.880114 0.1483749E+00 0.5733122E+00 0.1144535E+01 0.4998304E+01 0.7292711E-01 0.2149515E+00 -0.2865750E+00 -0.7162350E-01
171 -0.402281 0.337132 0.339669 0.1962712E+00 0.6527642E+00 0.2018843E+01 0.6997630E+01 0.4174473E-02 0.2991191E+00 -0.4350472E+00 -0.1359281E+00
172 2.945787 -0.842127 2.022748 0.1724592E+00 0.6671456E+00 0.1582389E+01 0.5519120E+01 0.5864466E-01 0.2646100E+00 -0.3624335E+00 -0.9782356E-01
173 -1.958992 0.877027 3.071941 0.1679002E+00 0.6521858E+00 0.1497289E+01 0.5399173E+01 0.7287500E-01 0.2554170E+00 -0.3477875E+00 -0.9237052E-01
174 2.837882 1.810428 0.581119 0.1521858E+00 0.6293585E+00 0.1278407E+01 0.4749761E+01 0.2981900E-01 0.2294474E+00 -0.3015551E+00 -0.7210773E-01
175 0.310070 0.305362 -0.406911 0.1970559E+00 0.6569666E+00 0.2047714E+01 0.6999261E+01 0.3206771E-02 0.3010895E+00 -0.4379373E+00 -0.1368478E+00
176 -0.464015 -0.388175 -0.396784 0.2052881E+00 0.7464268E+00 0.2404739E+01 0.6595264E+01 0.3248746E-01 0.3295246E+00 -0.4724424E+00 -0.1429178E+00
177 -2.814853 -1.787070 0.584215 0.1549288E+00 0.6411888E+00 0.1322897E+01 0.4803019E+01 0.3485190E-01 0.2351832E+00 -0.3100693E+00 -0.7488603E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 81 1 13 2.460671 2.461796 27
2 165 1 24 1.960551 1.961121 23
3 154 1 26 1.859318 1.860051 23
4 132 1 33 2.019666 2.020410 25
5 83 1 39 1.912945 1.913684 24
6 78 1 41 1.736146 1.736159 22
7 131 2 13 1.569921 1.569953 24
8 176 2 14 1.550580 1.550698 21
9 175 2 15 1.570942 1.570970 21
10 171 2 16 1.572643 1.572649 21
11 137 3 15 2.422258 2.423558 28
12 125 3 23 1.946225 1.946802 27
13 139 3 25 1.939054 1.939756 26
14 143 3 34 1.943348 1.944104 23
15 156 3 40 1.927045 1.927789 23
16 141 3 43 1.735454 1.735470 21
17 69 4 16 2.474924 2.476059 29
18 138 4 22 1.913788 1.914386 28
19 157 4 27 1.843748 1.844224 23
20 71 4 35 2.106389 2.107066 27
21 155 4 38 1.908800 1.909517 23
22 142 4 44 1.741142 1.741154 21
23 87 5 13 2.458416 2.459732 29
24 91 5 18 1.927272 1.927870 27
25 149 5 28 1.761744 1.761895 24
26 92 5 29 2.161710 2.162525 25
27 148 5 39 2.014163 2.014937 25
28 166 5 45 1.745504 1.745533 23
29 159 6 15 2.583117 2.584199 29
30 174 6 20 1.882892 1.883484 23
31 146 6 27 2.084846 2.085424 25
32 163 6 31 1.815291 1.815656 24
33 168 6 40 1.984909 1.985645 23
34 152 6 46 1.738591 1.738611 23
35 121 7 16 2.457383 2.458437 27
36 55 7 19 1.803855 1.804282 22
37 65 7 25 1.946526 1.947017 24
38 56 7 32 1.983127 1.983901 23
39 67 7 38 2.040947 2.041702 24
40 153 7 47 1.742880 1.742905 22
41 164 8 14 2.409693 2.411155 27
42 177 8 17 1.876724 1.877506 23
43 62 8 26 2.053486 2.054037 25
44 170 8 30 1.904296 1.904991 23
45 60 8 37 1.954168 1.955736 23
46 169 8 48 1.735504 1.735530 22
47 116 9 14 2.375793 2.377536 27
48 105 9 19 2.240313 2.240783 26
49 118 9 23 1.938862 1.939441 25
50 135 9 30 1.998139 1.998931 27
51 113 9 36 1.743389 1.743421 23
52 104 9 49 1.749748 1.749783 24
53 108 10 16 2.492363 2.493488 29
54 117 10 17 2.050014 2.050646 26
55 115 10 24 1.921670 1.922408 25
56 107 10 32 1.932571 1.933323 26
57 173 10 35 1.855091 1.855623 23
58 103 10 50 1.736688 1.736707 24
59 150 11 13 2.555195 2.556225 29
60 99 11 20 2.013580 2.014284 25
61 161 11 22 1.985351 1.986203 25
62 172 11 29 1.845543 1.846089 22
63 133 11 33 1.897179 1.897778 24
64 96 11 51 1.737750 1.737770 22
65 136 12 15 2.494130 2.495362 29
66 151 12 18 1.952477 1.953053 23
67 134 12 21 1.738086 1.738128 22
68 98 12 31 2.238056 2.238686 26
69 162 12 34 1.973998 1.974743 24
70 97 12 42 1.748358 1.748399 23
71 84 21 28 3.004509 3.013276 33
72 126 21 36 3.066243 3.068226 33
73 140 25 27 3.272832 3.282354 35
74 76 28 52 1.813804 1.817446 26
75 167 37 52 0.997444 0.997570 20

Timing

Factor
Cpu 50662.87
System 411.75
Elapsed 52977.93


Report data Creative Commons License
This HTML file Creative Commons License