l602.electrostatic¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l602.electrostatic |
| name | Electrostatic Properties |
| repeat | 1 |
| endOffset | 1 |
| pattern | \s*\(Enter.*l602\..* |
| endPattern | \s*Leave\sLink\s+602\s.* |
| xml:base | l602/l602.electrostatic.xml |
Input
(Enter /mnt/data/applications/G16/g16/l602.exe)
FitSet: NAtFit= 25 NAtPot= 25 NAtFrz= 0 MDM= 29 TotChg= -2.00000
Breneman (CHELPG) radii used.
Read replacement radii for each type of atom:
Rad(74) = 7.400000000000D-01
Rad(8) = 1.520000000000D+00
Atom Element Radius
1 74 0.74
2 74 0.74
3 74 0.74
4 8 1.52
5 8 1.52
6 8 1.52
7 8 1.52
8 8 1.52
9 8 1.52
10 8 1.52
11 8 1.52
12 8 1.52
13 8 1.52
14 74 0.74
15 74 0.74
16 74 0.74
17 8 1.52
18 8 1.52
19 8 1.52
20 8 1.52
21 8 1.52
22 8 1.52
23 8 1.52
24 8 1.52
25 8 1.52
Generate Potential Derived Charges using the Breneman model, NDens= 1.
Grid spacing= 0.300 Box extension= 2.800
NStep X,Y,Z= 47 47 47 Total possible points= 103823
Number of Points to Fit= 17976
**********************************************************************
Electrostatic Properties Using The SCF Density
**********************************************************************
Atomic Center 1 is at 3.189219 7.456923 5.993332
Atomic Center 2 is at 0.435154 9.375214 6.202588
Atomic Center 3 is at 2.665633 9.356718 8.721263
Atomic Center 4 is at 3.500742 5.762053 5.710694
Atomic Center 5 is at 4.962172 8.245776 6.213138
Atomic Center 6 is at 3.015346 7.606557 7.928571
Atomic Center 7 is at 1.248413 7.621258 5.925731
Atomic Center 8 is at 3.194906 8.261455 4.213786
Atomic Center 9 is at 1.004370 9.782648 4.379891
Atomic Center 10 is at 0.830120 9.124553 8.093715
Atomic Center 11 is at 2.587876 9.053490 10.439637
Atomic Center 12 is at -1.281498 9.086332 6.066044
Atomic Center 13 is at 2.773421 9.766537 6.380567
Atomic Center 14 is at 2.357721 12.076609 6.765025
Atomic Center 15 is at 5.111791 10.158337 6.555808
Atomic Center 16 is at 2.881370 10.177167 4.035300
Atomic Center 17 is at 2.046223 13.771647 7.046698
Atomic Center 18 is at 0.584747 11.287770 6.545144
Atomic Center 19 is at 2.531751 11.926094 4.829894
Atomic Center 20 is at 4.298547 11.912308 6.832581
Atomic Center 21 is at 2.351840 11.272914 8.544974
Atomic Center 22 is at 4.543427 9.751016 8.378808
Atomic Center 23 is at 4.715893 10.408804 4.664902
Atomic Center 24 is at 2.959169 10.480399 2.316991
Atomic Center 25 is at 6.828493 10.447391 6.691419
17976 points will be used for fitting atomic charges
Fitting point charges to electrostatic potential
The dipole moment will be constrained to the correct value
Charges from ESP fit, RMS= 0.01207 RRMS= 0.05745:
ESP charges:
1
1 W 3.413727
2 W 3.351846
3 W 3.258115
4 O -0.854513
5 O -1.368364
6 O -1.337268
7 O -1.364919
8 O -1.343355
9 O -1.325576
10 O -1.324507
11 O -0.810378
12 O -0.836284
13 O -0.919849
14 W 3.413292
15 W 3.357430
16 W 3.258954
17 O -0.854404
18 O -1.367751
19 O -1.336391
20 O -1.366632
21 O -1.342752
22 O -1.325972
23 O -1.325832
24 O -0.810949
25 O -0.837666
Sum of ESP charges = -2.00000
ESP charges with hydrogens summed into heavy atoms:
1
1 W 3.413727
2 W 3.351846
3 W 3.258115
4 O -0.854513
5 O -1.368364
6 O -1.337268
7 O -1.364919
8 O -1.343355
9 O -1.325576
10 O -1.324507
11 O -0.810378
12 O -0.836284
13 O -0.919849
14 W 3.413292
15 W 3.357430
16 W 3.258954
17 O -0.854404
18 O -1.367751
19 O -1.336391
20 O -1.366632
21 O -1.342752
22 O -1.325972
23 O -1.325832
24 O -0.810949
25 O -0.837666
Charge= -2.00000 Dipole= -26.6426 -93.8202 -61.2991 Tot= 115.1939
-----------------------------------------------------------------
Electrostatic Properties (Atomic Units)
-----------------------------------------------------------------
Center Electric -------- Electric Field --------
Potential X Y Z
-----------------------------------------------------------------
1 Atom -10.444999
2 Atom -10.445273
3 Atom -10.444493
4 Atom -22.517096
5 Atom -22.519301
6 Atom -22.518991
7 Atom -22.519236
8 Atom -22.518841
9 Atom -22.518949
10 Atom -22.519027
11 Atom -22.516756
12 Atom -22.517329
13 Atom -22.530759
14 Atom -10.444992
15 Atom -10.445276
16 Atom -10.444277
17 Atom -22.517090
18 Atom -22.519293
19 Atom -22.518843
20 Atom -22.519235
21 Atom -22.518978
22 Atom -22.519095
23 Atom -22.518888
24 Atom -22.516449
25 Atom -22.517333
-----------------------------------------------------------------
Leave Link 602 at Fri Jun 28 20:49:58 2019, MaxMem= 2684354560 cpu: 18.5 elap: 2.3
Output text
<comment class="example.output" id="l602.electrostatic">
<module cmlx:templateRef="l602.electrostatic">
<module cmlx:templateRef="espcharges">
<array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="25">W W W O O O O O O O O O O W W W O O O O O O O O O</array>
<array dataType="xsd:double" dictRef="g:espcharge" size="25">3.413727 3.351846 3.258115 -0.854513 -1.368364 -1.337268 -1.364919 -1.343355 -1.325576 -1.324507 -0.810378 -0.836284 -0.919849 3.413292 3.357430 3.258954 -0.854404 -1.367751 -1.336391 -1.366632 -1.342752 -1.325972 -1.325832 -0.810949 -0.837666</array>
</module>
</module>
</comment>
Template definition
<templateList> <template id="espcharges" pattern="\s*ESP\scharges:.*" endPattern="\s*Sum\sof\sESP\scharges.*" endOffset="1"> <record repeat="2" /> <record repeat="*" makeArray="true">{I,cc:serial}{A,cc:elementType}{F,g:espcharge}</record>
</template>
</templateList>
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />