/PMoW P01Mo00W09O34-2H-iso-0

46
/PMoW P01Mo00W09O34-2H-iso-0
W	0.382389	-2.999724	-1.850636
O	0.026411	0.170816	-5.390733
W	-0.621427	3.056546	1.739243
W	3.030988	-0.611201	1.861355
W	0.132659	-0.046216	-3.658601
W	2.388363	2.613275	0.000000
W	0.132659	-0.046216	3.658601
O	3.843388	3.594509	0.000000
O	0.026411	0.170816	5.390733
W	0.382389	-2.999724	1.850636
W	3.030988	-0.611201	-1.861355
W	-0.621427	3.056546	-1.739243
O	0.571807	-0.675865	-1.280801
O	-1.656980	-0.336885	0.000000
O	0.175006	1.498486	0.000000
O	0.571807	-0.675865	1.280801
O	-1.351520	-3.109640	1.592335
O	0.139221	1.762245	-3.001971
O	-1.742304	-0.056488	3.168453
O	2.875983	1.233677	-1.295169
O	-2.182653	2.180222	-1.796052
O	3.386011	-0.994568	0.000000
O	-2.182653	2.180222	1.796052
O	0.889917	-3.251360	0.000000
O	0.139221	1.762245	3.001971
O	-1.351520	-3.109640	-1.592335
O	2.875983	1.233677	1.295169
O	-1.742304	-0.056488	-3.168453
O	2.063328	-0.059468	-3.471137
O	-0.892697	4.443932	-2.784027
O	1.366803	3.461486	-1.342716
O	0.156262	-1.955285	3.541388
O	2.419906	-2.344788	-2.130770
O	-0.938555	3.886910	0.000000
O	2.419906	-2.344788	2.130770
P	-0.191880	-0.064029	0.000000
O	0.768902	-4.579505	2.529465
O	2.063328	-0.059468	3.471137
O	0.156262	-1.955285	-3.541388
O	1.366803	3.461486	1.342716
O	0.768902	-4.579505	-2.529465
O	4.657064	-0.659787	-2.512439
O	-0.892697	4.443932	2.784027
O	4.657064	-0.659787	2.512439
H	-1.992855	0.686323	2.531816
H	-1.992855	0.686323	-2.531816

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.35
System	0.02
Elapsed	0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.59
System	0.02
Elapsed	0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.46
System	0.02
Elapsed	0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	1.34
System	0.02
Elapsed	1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-327.7609	eV
Kinetic Energy	353.0281	eV
Coulomb (Steric+OrbInt) Energy	-5.5345	eV
XC Energy	-361.8876	eV
Solvation	-61.2195	eV
Total Bonding Energy	-403.3744	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000054268
Orthogonalized Fragments:	0.00041492875260
SCF:	0.00030092791766

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
-19.66161761	-1.26985719	0.00000000	19.70258218

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
71.30320492	16.21018342	-0.00000000	-42.53405109	0.00000000	-28.76915384

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	3.701608	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	48.975	40.946	195.440	285.361
	Internal Energy (kcal.mol-1):	0.889	0.889	116.608	118.385
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	184.155	190.116
	G (kJ.mol-1 // kcal.mol-1)				-38777.9 // -9268.1

QTAIM

Geometry in the CP search

Atom	x	y	z
W	0.382389	-2.999723	-1.850636
W	-0.621427	3.056546	1.739243
W	3.030988	-0.611201	1.861355
W	0.132659	-0.046216	-3.658601
W	2.388363	2.613275	0.000000
W	0.132659	-0.046216	3.658601
W	0.382389	-2.999723	1.850636
W	3.030988	-0.611201	-1.861355
W	-0.621427	3.056546	-1.739243
O	0.026411	0.170816	-5.390733
O	3.843388	3.594509	0.000000
O	0.026411	0.170816	5.390733
O	0.571807	-0.675865	-1.280801
O	-1.656980	-0.336885	0.000000
O	0.175006	1.498486	0.000000
O	0.571807	-0.675865	1.280801
O	-1.351520	-3.109640	1.592335
O	0.139221	1.762245	-3.001970
O	-1.742304	-0.056488	3.168453
O	2.875982	1.233677	-1.295169
O	-2.182653	2.180222	-1.796052
O	3.386011	-0.994568	0.000000
O	-2.182653	2.180222	1.796052
O	0.889917	-3.251360	0.000000
O	0.139221	1.762245	3.001970
O	-1.351520	-3.109640	-1.592335
O	2.875982	1.233677	1.295169
O	-1.742304	-0.056488	-3.168453
O	2.063328	-0.059468	-3.471137
O	-0.892697	4.443932	-2.784027
O	1.366803	3.461486	-1.342716
O	0.156262	-1.955285	3.541388
O	2.419906	-2.344788	-2.130770
O	-0.938555	3.886910	0.000000
O	2.419906	-2.344788	2.130770
O	0.768902	-4.579505	2.529464
O	2.063328	-0.059468	3.471137
O	0.156262	-1.955285	-3.541388
O	1.366803	3.461486	1.342716
O	0.768902	-4.579505	-2.529464
O	4.657064	-0.659787	-2.512439
O	-0.892697	4.443932	2.784027
O	4.657064	-0.659787	2.512439
P	-0.191880	-0.064029	0.000000
H	-1.992855	0.686323	2.531816
H	-1.992855	0.686323	-2.531816

Total CPs

Type CP	Number
3,-3	46
3,-1	68
3,+1	32
3,+3	9

CP type: (3,-3) Atom

CP #	x	y	z	rho
1	0.382389	-2.999723	-1.850636	0.4361415E+07
2	-0.621427	3.056546	1.739243	0.4361415E+07
3	3.030988	-0.611201	1.861355	0.4361415E+07
4	0.132659	-0.046216	-3.658601	0.4361415E+07
5	2.388363	2.613275	0.000000	0.4361415E+07
6	0.132659	-0.046216	3.658601	0.4361415E+07
7	0.382389	-2.999723	1.850636	0.4361415E+07
8	3.030988	-0.611201	-1.861355	0.4361415E+07
9	-0.621427	3.056546	-1.739243	0.4361415E+07
10	0.026411	0.170816	-5.390733	0.3192577E+03
11	3.843388	3.594509	0.000000	0.3192303E+03
12	0.026411	0.170816	5.390733	0.3192577E+03
13	0.571807	-0.675865	-1.280801	0.3187930E+03
14	-1.656980	-0.336885	0.000000	0.3189669E+03
15	0.175006	1.498486	0.000000	0.3187908E+03
16	0.571807	-0.675865	1.280801	0.3187930E+03
17	-1.351520	-3.109640	1.592335	0.3192750E+03
18	0.139221	1.762245	-3.001970	0.3188511E+03
19	-1.742304	-0.056488	3.168453	0.3187150E+03
20	2.875982	1.233677	-1.295169	0.3188673E+03
21	-2.182653	2.180222	-1.796052	0.3191788E+03
22	3.386011	-0.994568	0.000000	0.3188498E+03
23	-2.182653	2.180222	1.796052	0.3191788E+03
24	0.889917	-3.251360	0.000000	0.3188068E+03
25	0.139221	1.762245	3.001970	0.3188511E+03
26	-1.351520	-3.109640	-1.592335	0.3192750E+03
27	2.875982	1.233677	1.295169	0.3188673E+03
28	-1.742304	-0.056488	-3.168453	0.3187150E+03
29	2.063328	-0.059468	-3.471137	0.3189213E+03
30	-0.892697	4.443932	-2.784027	0.3192264E+03
31	1.366803	3.461486	-1.342716	0.3189553E+03
32	0.156262	-1.955285	3.541388	0.3189188E+03
33	2.419906	-2.344788	-2.130770	0.3190046E+03
34	-0.938555	3.886910	0.000000	0.3188907E+03
35	2.419906	-2.344788	2.130770	0.3190046E+03
36	0.768902	-4.579505	2.529464	0.3192130E+03
37	2.063328	-0.059468	3.471137	0.3189213E+03
38	0.156262	-1.955285	-3.541388	0.3189188E+03
39	1.366803	3.461486	1.342716	0.3189552E+03
40	0.768902	-4.579505	-2.529464	0.3192130E+03
41	4.657064	-0.659787	-2.512439	0.3192448E+03
42	-0.892697	4.443932	2.784027	0.3192264E+03
43	4.657064	-0.659787	2.512439	0.3192448E+03
44	-0.191880	-0.064029	0.000000	0.2439637E+04
45	-1.992855	0.686323	2.531816	0.4287917E+00
46	-1.992855	0.686323	-2.531816	0.4287908E+00

CP type: (3,-1) Bonds

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
47	-1.457724	2.578483	-1.769212	0.2119487E+00	0.8237949E+00	0.2488280E+01	0.6302489E+01	0.2094189E-01	0.3536307E+00	-0.5013127E+00	-0.1476820E+00
48	-1.457724	2.578483	1.769212	0.2119487E+00	0.8237949E+00	0.2488280E+01	0.6302489E+01	0.2094189E-01	0.3536307E+00	-0.5013127E+00	-0.1476820E+00
55	-0.553857	-3.056139	-1.712403	0.2312435E+00	0.9001347E+00	0.3006929E+01	0.6669424E+01	0.1212736E-01	0.4001633E+00	-0.5752929E+00	-0.1751296E+00
56	-0.553857	-3.056139	1.712403	0.2312435E+00	0.9001347E+00	0.3006929E+01	0.6669424E+01	0.1212736E-01	0.4001633E+00	-0.5752929E+00	-0.1751296E+00
57	-1.239903	-1.694109	0.821566	0.6090074E-02	0.2316594E-01	0.7873037E-03	0.6041353E+00	0.4294077E+01	0.4444130E-02	-0.3096775E-02	0.1347355E-02
58	-1.239903	-1.694109	-0.821566	0.6090074E-02	0.2316594E-01	0.7873037E-03	0.6041353E+00	0.4294077E+01	0.4444130E-02	-0.3096775E-02	0.1347355E-02
60	-0.220167	2.234641	0.855800	0.4073593E-01	0.1515563E+00	0.5712129E-01	0.2192814E+01	0.1181795E-01	0.3910668E-01	-0.4032427E-01	-0.1217593E-02
63	0.428104	3.254763	-1.518778	0.1048149E+00	0.4241184E+00	0.5554717E+00	0.3785860E+01	0.8707406E-02	0.1375886E+00	-0.1691476E+00	-0.3155900E-01
65	0.428104	3.254763	1.518778	0.1048149E+00	0.4241184E+00	0.5554717E+00	0.3785860E+01	0.8707406E-02	0.1375886E+00	-0.1691476E+00	-0.3155900E-01
68	1.258071	2.014295	-0.000000	0.3910006E-01	0.1492515E+00	0.5298132E-01	0.2079650E+01	0.1843179E-01	0.3780819E-01	-0.3830352E-01	-0.4953265E-03
76	3.207237	-0.804152	-0.867306	0.1422738E+00	0.5971319E+00	0.1142666E+01	0.4474570E+01	0.1515618E-01	0.2108515E+00	-0.2724200E+00	-0.6156852E-01
78	3.207237	-0.804152	0.867306	0.1422738E+00	0.5971319E+00	0.1142666E+01	0.4474570E+01	0.1515618E-01	0.2108515E+00	-0.2724200E+00	-0.6156852E-01
82	0.466285	-1.804427	-1.534327	0.4775224E-01	0.1779165E+00	0.8424387E-01	0.2434369E+01	0.1991831E-01	0.4769919E-01	-0.5091925E-01	-0.3220059E-02
83	0.466285	-1.804427	1.534327	0.4775224E-01	0.1779165E+00	0.8424387E-01	0.2434369E+01	0.1991831E-01	0.4769919E-01	-0.5091925E-01	-0.3220059E-02
84	-0.220167	2.234641	-0.855800	0.4073593E-01	0.1515563E+00	0.5712129E-01	0.2192814E+01	0.1181795E-01	0.3910668E-01	-0.4032427E-01	-0.1217593E-02
87	-1.636489	-0.030218	-1.562793	0.7139475E-02	0.2748794E-01	0.1191862E-02	0.6636129E+00	0.4103870E+00	0.5341379E-02	-0.3810774E-02	0.1530605E-02
88	1.447680	-2.639616	-1.990726	0.8401362E-01	0.3385270E+00	0.3380275E+00	0.3280470E+01	0.7746783E-02	0.1026931E+00	-0.1207545E+00	-0.1806140E-01
89	1.447680	-2.639616	1.990726	0.8401362E-01	0.3385270E+00	0.3380275E+00	0.3280470E+01	0.7746783E-02	0.1026931E+00	-0.1207545E+00	-0.1806140E-01
90	1.830890	3.053000	-0.714564	0.1644518E+00	0.6452363E+00	0.1462351E+01	0.5271796E+01	0.4036463E-01	0.2492708E+00	-0.3372326E+00	-0.8796174E-01
91	1.830890	3.053000	0.714564	0.1644518E+00	0.6452363E+00	0.1462351E+01	0.5271796E+01	0.4036463E-01	0.2492708E+00	-0.3372326E+00	-0.8796174E-01
92	2.687628	-1.533740	1.999168	0.1784594E+00	0.6961985E+00	0.1731380E+01	0.5599024E+01	0.4653642E-01	0.2784511E+00	-0.3828525E+00	-0.1044014E+00
93	2.687628	-1.533740	-1.999168	0.1784594E+00	0.6961984E+00	0.1731380E+01	0.5599024E+01	0.4653642E-01	0.2784511E+00	-0.3828525E+00	-0.1044015E+00
95	-1.775634	0.928601	0.954227	0.7320319E-02	0.2761617E-01	0.1220029E-02	0.6886519E+00	0.4007047E+00	0.5395109E-02	-0.3886175E-02	0.1508934E-02
97	-2.039724	1.188267	2.301705	0.4799028E-01	0.1284056E+00	0.9584834E-01	0.3401089E+01	0.1063475E-01	0.3959755E-01	-0.4709371E-01	-0.7496155E-02
98	-2.039724	1.188267	-2.301705	0.4799028E-01	0.1284056E+00	0.9584834E-01	0.3401089E+01	0.1063475E-01	0.3959755E-01	-0.4709371E-01	-0.7496155E-02
100	-1.775634	0.928601	-0.954227	0.7320319E-02	0.2761617E-01	0.1220029E-02	0.6886519E+00	0.4007047E+00	0.5395109E-02	-0.3886175E-02	0.1508934E-02
104	0.124683	0.910939	-3.293664	0.1462258E+00	0.6088849E+00	0.1196478E+01	0.4593229E+01	0.1561356E-01	0.2180120E+00	-0.2838027E+00	-0.6579075E-01
105	-0.039536	0.564040	-0.000000	0.1829263E+00	0.5279186E+00	0.1515681E+01	0.7694368E+01	0.2598893E-02	0.2572364E+00	-0.3824932E+00	-0.1252568E+00
106	0.124683	0.910939	3.293664	0.1462258E+00	0.6088849E+00	0.1196478E+01	0.4593229E+01	0.1561356E-01	0.2180120E+00	-0.2838027E+00	-0.6579075E-01
107	0.341801	-0.355726	-2.426577	0.3790671E-01	0.1408612E+00	0.4744960E-01	0.2092580E+01	0.2846294E-01	0.3575867E-01	-0.3630204E-01	-0.5433699E-03
108	0.341801	-0.355726	2.426577	0.3790671E-01	0.1408612E+00	0.4744960E-01	0.2092580E+01	0.2846294E-01	0.3575867E-01	-0.3630204E-01	-0.5433699E-03
115	0.118702	-0.309088	-0.513940	0.1804746E+00	0.5038831E+00	0.1423314E+01	0.7882132E+01	0.7558053E-02	0.2494669E+00	-0.3729630E+00	-0.1234961E+00
116	0.118702	-0.309088	0.513940	0.1804746E+00	0.5038831E+00	0.1423314E+01	0.7882132E+01	0.7558053E-02	0.2494669E+00	-0.3729630E+00	-0.1234961E+00
117	1.156500	-0.056631	-3.539697	0.1431863E+00	0.5793551E+00	0.1108834E+01	0.4661267E+01	0.3875261E-01	0.2090812E+00	-0.2733237E+00	-0.6424244E-01
119	-0.791836	-0.175693	-0.000000	0.2324474E+00	0.1103394E+01	0.3871648E+01	0.5488123E+01	0.4054395E-02	0.4362141E+00	-0.5965797E+00	-0.1603656E+00
121	1.156500	-0.056631	3.539697	0.1431863E+00	0.5793551E+00	0.1108834E+01	0.4661267E+01	0.3875261E-01	0.2090812E+00	-0.2733237E+00	-0.6424244E-01
123	3.173549	3.143467	-0.000000	0.2328526E+00	0.8511514E+00	0.2905050E+01	0.7135231E+01	0.7513196E-03	0.3949070E+00	-0.5770261E+00	-0.1821191E+00
124	0.145838	-1.061165	-3.575556	0.1535592E+00	0.6146862E+00	0.1282995E+01	0.4936503E+01	0.5600793E-01	0.2288810E+00	-0.3040905E+00	-0.7520950E-01
126	0.145838	-1.061165	3.575556	0.1535592E+00	0.6146862E+00	0.1282995E+01	0.4936503E+01	0.5600793E-01	0.2288810E+00	-0.3040905E+00	-0.7520950E-01
127	-1.636489	-0.030218	1.562793	0.7139475E-02	0.2748794E-01	0.1191862E-02	0.6636129E+00	0.4103870E+00	0.5341379E-02	-0.3810774E-02	0.1530605E-02
128	3.909025	-0.637790	-2.213568	0.2345659E+00	0.8525039E+00	0.2938258E+01	0.7211489E+01	0.7556188E-02	0.3982432E+00	-0.5833605E+00	-0.1851173E+00
129	3.909025	-0.637790	2.213568	0.2345659E+00	0.8525039E+00	0.2938258E+01	0.7211489E+01	0.7556188E-02	0.3982432E+00	-0.5833605E+00	-0.1851173E+00
130	0.075280	0.070691	-4.594471	0.2365750E+00	0.8622052E+00	0.2999316E+01	0.7232424E+01	0.2806308E-02	0.4035272E+00	-0.5915032E+00	-0.1879759E+00
131	0.075280	0.070691	4.594471	0.2365750E+00	0.8622052E+00	0.2999316E+01	0.7232424E+01	0.2806308E-02	0.4035272E+00	-0.5915032E+00	-0.1879759E+00
132	1.768583	-0.635156	1.542812	0.3526831E-01	0.1312226E+00	0.3975809E-01	0.1991800E+01	0.7840480E-01	0.3276081E-01	-0.3271597E-01	0.4483457E-04
133	2.502089	-0.317479	2.704507	0.1371394E+00	0.5451534E+00	0.9994394E+00	0.4609972E+01	0.2404572E-01	0.1955731E+00	-0.2548579E+00	-0.5928479E-01
134	2.502089	-0.317479	-2.704507	0.1371394E+00	0.5451534E+00	0.9994394E+00	0.4609972E+01	0.2404572E-01	0.1955731E+00	-0.2548579E+00	-0.5928479E-01
135	-0.767963	3.805966	2.302952	0.2311015E+00	0.8493416E+00	0.2872626E+01	0.7061040E+01	0.1384980E-01	0.3914417E+00	-0.5705481E+00	-0.1791063E+00
136	-0.767963	3.805966	-2.302952	0.2311015E+00	0.8493416E+00	0.2872626E+01	0.7061040E+01	0.1384980E-01	0.3914417E+00	-0.5705481E+00	-0.1791063E+00
137	-0.780836	3.481117	-0.807911	0.1386765E+00	0.5463198E+00	0.1016662E+01	0.4686383E+01	0.3787711E-01	0.1977309E+00	-0.2588819E+00	-0.6115100E-01
138	-0.780836	3.481117	0.807911	0.1386765E+00	0.5463198E+00	0.1016662E+01	0.4686383E+01	0.3787711E-01	0.1977309E+00	-0.2588819E+00	-0.6115100E-01
139	0.267794	-2.431167	-2.733926	0.1236448E+00	0.4808689E+00	0.7844628E+00	0.4397574E+01	0.2264763E-01	0.1682555E+00	-0.2162938E+00	-0.4803828E-01
140	0.267794	-2.431167	2.733926	0.1236448E+00	0.4808689E+00	0.7844628E+00	0.4397574E+01	0.2264763E-01	0.1682555E+00	-0.2162938E+00	-0.4803828E-01
141	1.768583	-0.635156	-1.542812	0.3526831E-01	0.1312226E+00	0.3975809E-01	0.1991800E+01	0.7840480E-01	0.3276081E-01	-0.3271597E-01	0.4483457E-04
142	2.937193	0.365780	-1.548209	0.1418645E+00	0.5981911E+00	0.1131462E+01	0.4445249E+01	0.8516001E-02	0.2104947E+00	-0.2714416E+00	-0.6094693E-01
143	-0.856685	-0.034993	-3.379746	0.1473966E+00	0.5591564E+00	0.1127123E+01	0.5068651E+01	0.1111871E+00	0.2112831E+00	-0.2827771E+00	-0.7149399E-01
144	-0.856685	-0.034993	3.379746	0.1473966E+00	0.5591564E+00	0.1127123E+01	0.5068651E+01	0.1111871E+00	0.2112831E+00	-0.2827771E+00	-0.7149399E-01
145	0.592036	-3.851913	-2.217892	0.2284507E+00	0.8448337E+00	0.2816772E+01	0.6963531E+01	0.2043318E-01	0.3859317E+00	-0.5606550E+00	-0.1747233E+00
146	0.592036	-3.851913	2.217892	0.2284507E+00	0.8448337E+00	0.2816772E+01	0.6963531E+01	0.2043318E-01	0.3859317E+00	-0.5606550E+00	-0.1747233E+00
147	2.937193	0.365780	1.548209	0.1418645E+00	0.5981911E+00	0.1131462E+01	0.4445249E+01	0.8516001E-02	0.2104947E+00	-0.2714416E+00	-0.6094693E-01
148	-1.935129	0.520248	2.674431	0.3049322E+00	-0.1501924E+01	0.5108285E+01	-0.6338271E+01	0.4325319E-02	0.1463294E+00	-0.6681397E+00	-0.5218103E+00
149	-0.219958	2.359757	-2.398994	0.1330278E+00	0.5472286E+00	0.9700040E+00	0.4365308E+01	0.1182660E-01	0.1907390E+00	-0.2446708E+00	-0.5393184E-01
150	-0.219958	2.359757	2.398994	0.1330278E+00	0.5472286E+00	0.9700040E+00	0.4365308E+01	0.1182660E-01	0.1907390E+00	-0.2446708E+00	-0.5393184E-01
151	0.642577	-3.121098	-0.863117	0.1415037E+00	0.5841550E+00	0.1113173E+01	0.4532783E+01	0.5202044E-02	0.2076862E+00	-0.2693336E+00	-0.6164740E-01
152	0.642577	-3.121098	0.863117	0.1415037E+00	0.5841550E+00	0.1113173E+01	0.4532783E+01	0.5202044E-02	0.2076862E+00	-0.2693336E+00	-0.6164740E-01
153	2.637333	1.869739	-0.680147	0.1354500E+00	0.5667217E+00	0.1021421E+01	0.4343850E+01	0.1316483E-01	0.1970267E+00	-0.2523730E+00	-0.5534628E-01
154	2.637333	1.869739	0.680147	0.1354500E+00	0.5667217E+00	0.1021421E+01	0.4343850E+01	0.1316483E-01	0.1970267E+00	-0.2523730E+00	-0.5534628E-01
155	-1.935129	0.520248	-2.674431	0.3049322E+00	-0.1501924E+01	0.5108285E+01	-0.6338271E+01	0.4325319E-02	0.1463294E+00	-0.6681397E+00	-0.5218103E+00

CP type: (3,+1) Cycle

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
49	-1.196298	1.308393	-2.608782	0.1481000E-01	0.7016708E-01	0.3771566E-02	0.8771449E+00	-0.1402487E+01	0.1425896E-01	-0.1097615E-01	0.3282811E-02
50	-1.196298	1.308393	2.608782	0.1481000E-01	0.7016708E-01	0.3771566E-02	0.8771449E+00	-0.1402487E+01	0.1425896E-01	-0.1097615E-01	0.3282811E-02
53	-1.140250	-1.675271	-0.837702	0.6085241E-02	0.2332041E-01	0.7043581E-03	0.5993400E+00	-0.5644240E+01	0.4469104E-02	-0.3108106E-02	0.1360999E-02
54	-1.140250	-1.675271	0.837702	0.6085241E-02	0.2332041E-01	0.7043581E-03	0.5993400E+00	-0.5644240E+01	0.4469104E-02	-0.3108106E-02	0.1360999E-02
59	0.529035	3.406791	0.000000	0.1211923E-01	0.5606555E-01	0.1898890E-02	0.7859152E+00	-0.1177557E+01	0.1118021E-01	-0.8344027E-02	0.2836181E-02
61	0.638443	2.474130	0.733352	0.2408392E-01	0.9277235E-01	0.1166823E-01	0.1491901E+01	-0.3878788E+01	0.2122902E-01	-0.1926496E-01	0.1964065E-02
62	1.454466	1.593319	2.037932	0.5377706E-02	0.2218045E-01	0.5963572E-03	0.5128275E+00	-0.4518040E+01	0.4170688E-02	-0.2796266E-02	0.1374423E-02
64	0.638443	2.474130	-0.733352	0.2408392E-01	0.9277235E-01	0.1166823E-01	0.1491901E+01	-0.3878788E+01	0.2122902E-01	-0.1926496E-01	0.1964065E-02
67	1.454466	1.593319	-2.037932	0.5377706E-02	0.2218045E-01	0.5963572E-03	0.5128275E+00	-0.4518040E+01	0.4170688E-02	-0.2796266E-02	0.1374423E-02
69	1.406806	0.705822	-0.827213	0.7741189E-02	0.3235142E-01	0.7794369E-03	0.6452569E+00	-0.1373906E+01	0.6261694E-02	-0.4435533E-02	0.1826161E-02
70	1.406806	0.705822	0.827213	0.7741189E-02	0.3235142E-01	0.7794369E-03	0.6452569E+00	-0.1373906E+01	0.6261694E-02	-0.4435533E-02	0.1826161E-02
71	0.150451	0.929972	-1.597041	0.7916336E-02	0.3264507E-01	0.7955531E-03	0.6637470E+00	-0.1374038E+01	0.6343682E-02	-0.4526095E-02	0.1817586E-02
72	0.335061	-1.243027	-2.412992	0.2566824E-01	0.1012725E+00	0.1454105E-01	0.1519784E+01	-0.5535893E+01	0.2329176E-01	-0.2126540E-01	0.2026362E-02
73	0.335061	-1.243027	2.412992	0.2566824E-01	0.1012725E+00	0.1454105E-01	0.1519784E+01	-0.5535893E+01	0.2329176E-01	-0.2126540E-01	0.2026362E-02
74	0.150451	0.929972	1.597041	0.7916336E-02	0.3264507E-01	0.7955531E-03	0.6637470E+00	-0.1374038E+01	0.6343682E-02	-0.4526095E-02	0.1817586E-02
75	2.088144	-2.073673	0.000000	0.4579784E-02	0.1856024E-01	0.4234621E-03	0.4689264E+00	-0.7510830E+01	0.3456014E-02	-0.2271968E-02	0.1184045E-02
77	1.726588	-0.710447	0.000000	0.6766775E-02	0.2721473E-01	0.5454763E-03	0.6129788E+00	-0.1362995E+01	0.5230873E-02	-0.3658065E-02	0.1572808E-02
79	3.013947	0.474298	-0.000000	0.1251214E-01	0.6265286E-01	0.2612927E-02	0.7416946E+00	-0.1247039E+01	0.1237836E-01	-0.9093512E-02	0.3284851E-02
85	1.373922	-1.611856	-1.687872	0.2455228E-01	0.9649313E-01	0.1271449E-01	0.1481165E+01	-0.4144836E+01	0.2203728E-01	-0.1995128E-01	0.2086002E-02
86	1.373922	-1.611856	1.687872	0.2455228E-01	0.9649313E-01	0.1271449E-01	0.1481165E+01	-0.4144836E+01	0.2203728E-01	-0.1995128E-01	0.2086002E-02
94	-1.424325	1.085237	0.882508	0.7006617E-02	0.2753794E-01	0.7900721E-03	0.6419912E+00	-0.2004065E+01	0.5326286E-02	-0.3768087E-02	0.1558198E-02
96	-1.773301	0.530201	1.398485	0.6333830E-02	0.2367016E-01	0.5762160E-03	0.6312324E+00	-0.1932430E+01	0.4567584E-02	-0.3217628E-02	0.1349956E-02
99	-1.773301	0.530201	-1.398485	0.6333830E-02	0.2367016E-01	0.5762160E-03	0.6312324E+00	-0.1932430E+01	0.4567584E-02	-0.3217628E-02	0.1349956E-02
101	-1.424325	1.085237	-0.882508	0.7006617E-02	0.2753794E-01	0.7900721E-03	0.6419912E+00	-0.2004065E+01	0.5326286E-02	-0.3768087E-02	0.1558198E-02
103	-1.161078	-0.138529	-1.640356	0.6562458E-02	0.2634676E-01	0.6671495E-03	0.6016309E+00	-0.1747155E+01	0.5051587E-02	-0.3516483E-02	0.1535104E-02
109	-0.400348	2.652927	0.000000	0.2531127E-01	0.1001615E+00	0.1437258E-01	0.1501189E+01	-0.6340406E+01	0.2295864E-01	-0.2087691E-01	0.2081734E-02
110	1.442040	-1.403509	-2.880291	0.1225276E-01	0.5696561E-01	0.2000311E-02	0.7877536E+00	-0.1195352E+01	0.1136405E-01	-0.8486706E-02	0.2877348E-02
114	1.442040	-1.403509	2.880291	0.1225276E-01	0.5696561E-01	0.2000311E-02	0.7877536E+00	-0.1195352E+01	0.1136405E-01	-0.8486706E-02	0.2877348E-02
118	1.353180	-0.381236	-2.310947	0.2240818E-01	0.8465960E-01	0.9675072E-02	0.1449710E+01	-0.3845776E+01	0.1922376E-01	-0.1728262E-01	0.1941137E-02
120	1.353180	-0.381236	2.310947	0.2240818E-01	0.8465960E-01	0.9675072E-02	0.1449710E+01	-0.3845776E+01	0.1922376E-01	-0.1728262E-01	0.1941137E-02
122	-1.161078	-0.138529	1.640356	0.6562458E-02	0.2634676E-01	0.6671495E-03	0.6016309E+00	-0.1747155E+01	0.5051587E-02	-0.3516483E-02	0.1535104E-02
125	0.551630	-1.718469	0.000000	0.9562580E-02	0.4102727E-01	0.1277850E-02	0.7236008E+00	-0.1389862E+01	0.8074852E-02	-0.5892886E-02	0.2181966E-02

CP type: (3,+3) Cage

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
51	1.112991	1.133163	-1.628813	0.4309080E-02	0.1792428E-01	0.1374721E-03	0.4386778E+00	-0.2760682E+00	0.3315004E-02	-0.2148938E-02	0.1166065E-02
52	1.112991	1.133163	1.628813	0.4309080E-02	0.1792428E-01	0.1374721E-03	0.4386778E+00	-0.2760682E+00	0.3315004E-02	-0.2148938E-02	0.1166065E-02
66	0.469982	3.116884	-0.000000	0.1181551E-01	0.5336952E-01	0.1138464E-02	0.7914200E+00	-0.6443376E+00	0.1065482E-01	-0.7967269E-02	0.2687556E-02
80	-0.897322	0.721142	1.615752	0.4520056E-02	0.1811400E-01	0.1388865E-03	0.4700802E+00	-0.3476785E+00	0.3373792E-02	-0.2219085E-02	0.1154707E-02
81	-0.897322	0.721142	-1.615752	0.4520056E-02	0.1811400E-01	0.1388865E-03	0.4700802E+00	-0.3476785E+00	0.3373792E-02	-0.2219085E-02	0.1154707E-02
102	1.808573	0.237025	-0.000000	0.4202554E-02	0.1727674E-01	0.1076618E-03	0.4365226E+00	-0.2533464E+00	0.3193694E-02	-0.2068202E-02	0.1125491E-02
111	1.299936	-1.279978	2.615783	0.1184853E-01	0.5347691E-01	0.1126337E-02	0.7935135E+00	-0.5794764E+00	0.1068093E-01	-0.7992631E-02	0.2688299E-02
112	1.695826	-1.644607	-0.000000	0.4009593E-02	0.1672327E-01	0.1333696E-03	0.4169900E+00	-0.1670166E+00	0.3077772E-02	-0.1974726E-02	0.1103046E-02
113	1.299936	-1.279978	-2.615783	0.1184853E-01	0.5347691E-01	0.1126337E-02	0.7935135E+00	-0.5794764E+00	0.1068093E-01	-0.7992631E-02	0.2688299E-02

Bond paths

#BP	#CP	Atom	Atom	Distance	BP Length	BP Steps
1	82	1	13	2.400190	2.401465	27
2	151	1	24	1.935397	1.935770	23
3	55	1	26	1.756485	1.756527	24
4	88	1	33	2.158446	2.158972	29
5	139	1	39	2.000156	2.000724	23
6	145	1	41	1.762359	1.762378	22
7	130	2	5	1.748906	1.748914	23
8	60	3	15	2.467148	2.468207	31
9	48	3	23	1.791255	1.791380	22
10	150	3	25	1.961704	1.962014	23
11	138	3	34	1.953213	1.953746	23
12	65	3	40	2.067430	2.067929	27
13	135	3	43	1.757841	1.757863	23
14	132	4	16	2.527607	2.528724	29
15	78	4	22	1.933301	1.933737	25
16	147	4	27	1.936018	1.936437	23
17	92	4	35	1.857776	1.858206	22
18	133	4	38	1.957594	1.958061	23
19	129	4	44	1.752253	1.752262	24
20	107	5	13	2.498648	2.499740	29
21	104	5	18	1.923990	1.924582	28
22	143	5	28	1.937999	1.938974	27
23	117	5	29	1.939794	1.940308	23
24	124	5	39	1.912809	1.913370	23
25	123	6	8	1.754969	1.754980	23
26	68	6	15	2.478246	2.479526	29
27	153	6	20	1.954105	1.954499	23
28	154	6	27	1.954105	1.954498	23
29	90	6	31	1.888368	1.888799	24
30	91	6	40	1.888368	1.888780	23
31	131	7	9	1.748906	1.748913	23
32	108	7	16	2.498648	2.499740	29
33	144	7	19	1.937999	1.938924	23
34	106	7	25	1.923990	1.924581	26
35	126	7	32	1.912809	1.913368	23
36	121	7	38	1.939794	1.940306	23
37	83	10	16	2.400190	2.401463	27
38	56	10	17	1.756485	1.756526	24
39	152	10	24	1.935397	1.935769	23
40	140	10	32	2.000156	2.000723	23
41	89	10	35	2.158446	2.158920	25
42	146	10	37	1.762359	1.762377	22
43	141	11	13	2.527607	2.528726	29
44	142	11	20	1.936018	1.936496	25
45	76	11	22	1.933301	1.933737	25
46	134	11	29	1.957594	1.958062	23
47	93	11	33	1.857776	1.858206	22
48	128	11	42	1.752253	1.752264	24
49	84	12	15	2.467148	2.468206	31
50	149	12	18	1.961704	1.962015	23
51	47	12	21	1.791255	1.791378	22
52	136	12	30	1.757841	1.757862	23
53	63	12	31	2.067430	2.067932	28
54	137	12	34	1.953213	1.953747	23
55	115	13	36	1.611835	1.611858	21
56	57	14	17	3.212010	3.269603	35
57	127	14	19	3.181980	3.229042	35
58	100	14	21	3.136553	3.157609	35
59	95	14	23	3.136553	3.157606	35
60	58	14	26	3.212010	3.269603	35
61	87	14	28	3.181980	3.229042	35
62	119	14	36	1.490291	1.490293	20
63	105	15	36	1.605011	1.605048	25
64	116	16	36	1.611835	1.611858	21
65	148	19	45	1.009877	1.009950	18
66	98	21	46	1.676039	1.680066	25
67	97	23	45	1.676039	1.680065	25
68	155	28	46	1.009877	1.009950	17

Timing

Factor
Cpu	27568.65
System	297.74
Elapsed	28450.98

Report data

This HTML file

Title:	/PMoW P01Mo00W09O34-2H-iso-0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/115214
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O34PW9
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	C(S)
Temperature	298.150000 K
Pressure	1.000000 atm

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

Charge:	-7
Multiplicity:	1

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

Quadrupole moment

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry

QTAIM

Geometry in the CP search

Total CPs

CP type: (3,-3) Atom

CP type: (3,-1) Bonds

CP type: (3,+1) Cycle

CP type: (3,+3) Cage

Bond paths

Timing