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Pages: 1
#1 2019-02-11 03:34:01
- NickD
- Member
- Registered: 2019-01-24
- Posts: 16
CDA error on CO/Pt
Hello
I am trying to do a CDA analysis for CO/Pt. These are the outputs from Multiwfn
Loading orbitals information for complex...
Its orbital occupation numbers:
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
Loading orbitals information for fragment 1...
Its orbital occupation numbers:
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000
Loading orbitals information for fragment 2...
Its orbital occupation numbers:
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Reloading /Users/nikolaosdimakis/Downloads/gamess/PtCO.gms
Calculating, please wait...
============= Charge decomposition analysis (CDA) result =============
d = The number of electrons donated from fragment 1 to fragment 2
b = The number of electrons back donated from fragment 2 to fragment 1
r = The number of electrons involved in repulsive polarization
Orb. Occ. d b d - b r
1 2.000000 0.073665 0.000000 0.073665 -0.026475
2 2.000000 -0.226558 0.000000 -0.226558 -0.002891
3 2.000000 0.084059 0.000000 0.084059 0.021892
4 2.000000 0.317158 0.000000 0.317158 0.012336
5 2.000000 -0.036557 0.000000 -0.036557 0.002245
6 2.000000 -0.094812 0.000000 -0.094812 0.002304
7 2.000000 -0.014154 0.000000 -0.014154 -0.001308
8 2.000000 0.741295 0.000000 0.741295 0.099954
9 2.000000 0.011229 0.000000 0.011229 0.014316
10 2.000000 0.326478 0.000000 0.326478 0.003633
11 2.000000 -0.057102 0.000000 -0.057102 -0.001508
12 2.000000 0.118715 0.000000 0.118715 0.009527
13 2.000000 0.332435 0.000000 0.332435 0.060816
14 2.000000 -0.177216 0.000000 -0.177216 -0.005369
15 2.000000 -0.058483 0.000000 -0.058483 -0.000049
16 2.000000 -0.017060 0.000000 -0.017060 0.001641
17 2.000000 -0.031138 0.000000 -0.031138 -0.005324
18 2.000000 0.026322 0.000000 0.026322 -0.009947
19 2.000000 0.019187 0.000000 0.019187 -0.001954
20 2.000000 -0.001095 0.000000 -0.001095 0.000307
21 2.000000 0.017377 0.000000 0.017377 0.004736
22 2.000000 -0.120097 0.000000 -0.120097 -0.025769
23 2.000000 0.157290 0.000000 0.157290 0.023400
24 2.000000 0.044156 0.000000 0.044156 -0.007512
25 2.000000 0.024270 0.000000 0.024270 0.006898
26 2.000000 -0.003804 0.000000 -0.003804 0.001123
27 2.000000 0.022670 0.000000 0.022670 0.009238
28 2.000000 -0.094065 0.000000 -0.094065 -0.003493
29 2.000000 -0.000895 0.000000 -0.000895 -0.003131
30 2.000000 -1.421470 0.000000 -1.421470 -0.068821
31 2.000000 0.011888 0.000000 0.011888 0.001393
32 2.000000 0.062942 0.000000 0.062942 0.009701
33 2.000000 0.033555 0.000000 0.033555 0.007712
34 2.000000 0.539705 0.000000 0.539705 0.023847
35 2.000000 -0.022451 0.000000 -0.022451 -0.007870
36 2.000000 -0.002522 0.000000 -0.002522 0.022866
37 2.000000 -0.109558 0.000000 -0.109558 -0.033477
38 2.000000 -0.669599 0.000000 -0.669599 -0.209012
39 2.000000 -0.035697 0.000000 -0.035697 -0.066891
40 2.000000 0.080461 0.000000 0.080461 -0.048473
41 2.000000 0.055422 0.000000 0.055422 0.000152
42 2.000000 -0.917766 0.000000 -0.917766 -0.047457
43 2.000000 0.355241 0.000000 0.355241 0.042863
44 2.000000 0.233785 0.000000 0.233785 -0.005905
45 2.000000 0.084323 0.000000 0.084323 -0.001584
46 2.000000 0.013519 0.000000 0.013519 0.032649
47 2.000000 -0.212678 0.000000 -0.212678 0.019866
48 2.000000 -0.678300 0.000000 -0.678300 -0.112182
49 2.000000 0.122705 0.000000 0.122705 -0.015288
50 2.000000 0.189008 0.000000 0.189008 0.057478
51 2.000000 -0.059732 0.000000 -0.059732 0.031838
52 2.000000 -0.541467 0.000000 -0.541467 -0.223068
53 2.000000 0.570046 0.000000 0.570046 0.005833
54 2.000000 0.101470 0.000000 0.101470 0.029420
55 2.000000 0.036390 0.000000 0.036390 -0.052212
56 2.000000 -0.305156 0.000000 -0.305156 -0.075143
57 2.000000 -0.032743 0.000000 -0.032743 -0.016928
58 2.000000 -0.093487 0.000000 -0.093487 -0.019729
59 2.000000 0.173220 0.000000 0.173220 0.098440
60 2.000000 0.032256 0.000000 0.032256 0.013336
61 2.000000 -0.048749 0.000000 -0.048749 0.007696
62 2.000000 -0.021946 0.000000 -0.021946 0.016220
63 2.000000 0.147863 0.000000 0.147863 0.022123
64 2.000000 0.133797 0.000000 0.133797 0.001471
65 2.000000 -0.159420 0.000000 -0.159420 0.023514
66 2.000000 -0.251329 0.000000 -0.251329 -0.078969
67 2.000000 0.203807 0.000000 0.203807 -0.005816
68 2.000000 -0.041403 0.000000 -0.041403 -0.003897
69 2.000000 0.004975 0.000000 0.004975 0.102803
70 2.000000 -0.096663 0.000000 -0.096663 -0.112583
71 2.000000 0.019492 0.000000 0.019492 -0.007209
72 2.000000 -0.066151 0.000000 -0.066151 0.013216
73 2.000000 0.341877 0.000000 0.341877 0.062352
74 2.000000 -0.106163 0.000000 -0.106163 -0.021152
75 2.000000 0.057156 0.000000 0.057156 0.009558
76 2.000000 -0.087878 0.000000 -0.087878 -0.037939
77 2.000000 0.073022 0.000000 0.073022 0.020387
78 2.000000 0.143416 0.000000 0.143416 -0.021617
79 2.000000 0.009615 0.000000 0.009615 -0.001120
80 2.000000 0.000969 0.000000 0.000969 0.006663
81 2.000000 0.003349 0.000000 0.003349 -0.003604
82 2.000000 -0.010284 0.000000 -0.010284 -0.000207
83 2.000000 0.021383 0.000000 0.021383 0.010229
84 2.000000 -0.107271 0.000000 -0.107271 -0.007720
85 2.000000 -0.003643 0.000000 -0.003643 -0.002864
86 2.000000 -0.054027 0.000000 -0.054027 -0.011000
87 2.000000 -0.032398 0.000000 -0.032398 -0.002692
88 2.000000 0.027844 0.000000 0.027844 0.028704
89 2.000000 0.019992 0.000000 0.019992 0.003168
90 2.000000 -0.026618 0.000000 -0.026618 0.000986
91 2.000000 0.098541 0.000000 0.098541 0.022871
92 2.000000 0.001568 0.000000 0.001568 -0.000544
93 2.000000 0.004148 0.000000 0.004148 0.003625
94 2.000000 -0.041753 0.000000 -0.041753 -0.007231
95 2.000000 0.018246 0.000000 0.018246 -0.016941
96 2.000000 -0.016991 0.000000 -0.016991 0.000019
97 2.000000 -0.007272 0.000000 -0.007272 0.001183
98 2.000000 -0.062984 0.000000 -0.062984 -0.003039
99 2.000000 0.001002 0.000000 0.001002 0.000062
100 2.000000 -0.008911 0.000000 -0.008911 -0.001737
101 2.000000 0.006082 0.000000 0.006082 0.001809
102 2.000000 0.000895 0.000000 0.000895 -0.024582
103 2.000000 -0.018662 0.000000 -0.018662 0.021327
104 2.000000 -0.016451 0.000000 -0.016451 0.013006
105 2.000000 -0.031282 0.000000 -0.031282 -0.001390
106 2.000000 -0.025043 0.000000 -0.025043 -0.016458
107 2.000000 -0.010166 0.000000 -0.010166 -0.002037
108 2.000000 0.009607 0.000000 0.009607 0.004175
109 2.000000 -0.000688 0.000000 -0.000688 0.004018
110 2.000000 -0.000132 0.000000 -0.000132 -0.001667
111 2.000000 -1.074978 0.000000 -1.074978 -0.356883
112 2.000000 3.862131 0.000000 3.862131 0.049312
113 2.000000 -0.364582 0.000000 -0.364582 0.009956
114 2.000000 -0.548766 0.000000 -0.548766 0.008668
115 2.000000 -0.019114 0.000000 -0.019114 -0.003150
116 2.000000 -0.280944 0.000000 -0.280944 0.022942
117 2.000000 0.215981 0.000000 0.215981 -0.016472
118 2.000000 -0.210597 0.000000 -0.210597 0.003122
119 2.000000 -0.239957 0.000000 -0.239957 0.012378
120 2.000000 -1.253065 0.000000 -1.253065 -0.085734
121 2.000000 -1.260591 0.000000 -1.260591 0.019513
122 2.000000 -0.123374 0.000000 -0.123374 0.006329
123 2.000000 -0.348824 0.000000 -0.348824 -0.014798
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457 2.000000 -55.273893 0.000000 -55.273893 -0.886671
458 2.000000 -10.324396 0.000000 -10.324396 -1.969103
459 2.000000 -468.399025 0.000000 -468.399025 -31.627667
460 2.000000 0.624232 0.000000 0.624232 -1.560210
461 2.000000 0.033121 0.000000 0.033121 -0.450440
462 2.000000 -5.948280 0.000000 -5.948280 -2.044959
463 2.000000 40.464302 0.000000 40.464302 -0.644013
464 2.000000 -341.048810 0.000000 -341.048810 -9.664855
465 2.000000 19.382658 0.000000 19.382658 1.418710
466 2.000000 4.673258 0.000000 4.673258 -1.865293
467 2.000000 98.406346 0.000000 98.406346 -2.409954
468 2.000000 16.286515 0.000000 16.286515 -0.507857
469 2.000000 -7.535695 0.000000 -7.535695 0.146439
470 2.000000 19.969931 0.000000 19.969931 0.224533
471 2.000000 -11.158532 0.000000 -11.158532 -8.257964
472 2.000000 -21.170584 0.000000 -21.170584 2.986455
473 2.000000 -4.638836 0.000000 -4.638836 -2.152702
474 2.000000 -12.868448 0.000000 -12.868448 0.188411
475 2.000000 1.468874 0.000000 1.468874 -1.321896
476 2.000000 -3.377221 0.000000 -3.377221 -2.528238
477 2.000000 -2.776785 0.000000 -2.776785 -0.484404
478 2.000000 -0.743382 0.000000 -0.743382 -0.614915
479 2.000000 2.918199 0.000000 2.918199 0.379873
480 2.000000 -0.865835 0.000000 -0.865835 -0.543145
481 2.000000 -1.402815 0.000000 -1.402815 0.585134
482 2.000000 4.148373 0.000000 4.148373 4.677243
483 2.000000 -3.378744 0.000000 -3.378744 -0.333782
484 2.000000 6.464392 0.000000 6.464392 -1.284783
485 2.000000 3.188566 0.000000 3.188566 -0.621240
486 2.000000 14.764777 0.000000 14.764777 3.249946
487 2.000000 1.627638 0.000000 1.627638 2.139742
488 2.000000 8.770068 0.000000 8.770068 -0.093564
489 2.000000 1.885792 0.000000 1.885792 -0.090290
490 2.000000 -11.689393 0.000000 -11.689393 -1.258549
491 2.000000 4.438791 0.000000 4.438791 1.099060
492 2.000000 -18.086885 0.000000 -18.086885 9.304420
493 2.000000 -6.874875 0.000000 -6.874875 -3.914908
494 2.000000 3.163976 0.000000 3.163976 1.942006
495 2.000000 1.280408 0.000000 1.280408 -0.277300
496 2.000000 -1.715609 0.000000 -1.715609 -1.863194
497 2.000000 3.179805 0.000000 3.179805 -1.498705
498 2.000000 5.501748 0.000000 5.501748 1.251467
499 2.000000 -24.589996 0.000000 -24.589996 -5.216118
500 2.000000 -3.991970 0.000000 -3.991970 0.839708
501 2.000000 42.752683 0.000000 42.752683 -2.343853
502 2.000000 -3.953147 0.000000 -3.953147 2.969896
503 2.000000 3.487997 0.000000 3.487997 -1.020458
504 2.000000 1.267400 0.000000 1.267400 -2.543414
505 2.000000 -4.619483 0.000000 -4.619483 1.784302
506 2.000000 9.383326 0.000000 9.383326 0.876423
507 2.000000 -0.018292 0.000000 -0.018292 0.402427
508 2.000000 11.262134 0.000000 11.262134 0.591827
509 2.000000 -0.757420 0.000000 -0.757420 -0.521484
510 2.000000 1.723092 0.000000 1.723092 0.225768
511 2.000000 5.532916 0.000000 5.532916 0.880920
512 2.000000 28.967571 0.000000 28.967571 1.199374
513 2.000000 14.411585 0.000000 14.411585 -2.021461
514 2.000000 -0.687435 0.000000 -0.687435 -1.018699
515 2.000000 68.605344 0.000000 68.605344 1.532872
516 2.000000 3.469968 0.000000 3.469968 -0.302051
517 2.000000 -25.265228 0.000000 -25.265228 -0.737061
518 2.000000 42.042946 0.000000 42.042946 0.482610
519 2.000000 -54.893065 0.000000 -54.893065 -5.095368
520 2.000000 7.333636 0.000000 7.333636 1.169062
521 2.000000 -10.905256 0.000000 -10.905256 -1.059876
522 2.000000 -31.828323 0.000000 -31.828323 -3.575975
523 2.000000 -17.068476 0.000000 -17.068476 0.645741
524 2.000000 21.843590 0.000000 21.843590 -3.589801
525 2.000000 17.463196 0.000000 17.463196 1.442656
526 2.000000 -27.179325 0.000000 -27.179325 -1.366172
527 2.000000 -9.386981 0.000000 -9.386981 1.425139
528 2.000000 -1.380625 0.000000 -1.380625 0.454386
529 2.000000 -3.050688 0.000000 -3.050688 -2.572000
530 2.000000 -3.754096 0.000000 -3.754096 0.346874
531 2.000000 29.484916 0.000000 29.484916 0.045739
532 2.000000 0.549299 0.000000 0.549299 0.044048
533 2.000000 25.100220 0.000000 25.100220 0.905849
534 2.000000 15.980453 0.000000 15.980453 1.263903
535 2.000000 -5.469615 0.000000 -5.469615 0.284428
536 2.000000 54.767110 0.000000 54.767110 3.827442
537 2.000000 1.915392 0.000000 1.915392 2.073037
538 2.000000 19.016524 0.000000 19.016524 -0.457546
539 2.000000 3.685047 0.000000 3.685047 -0.378484
540 2.000000 -48.333256 0.000000 -48.333256 -0.869721
541 2.000000 -1.393992 0.000000 -1.393992 1.026557
542 2.000000 -10.939920 0.000000 -10.939920 0.252352
543 2.000000 -2.168178 0.000000 -2.168178 0.479346
544 2.000000 -74.822109 0.000000 -74.822109 -4.251182
545 2.000000 47.246259 0.000000 47.246259 0.776822
546 2.000000 57.644234 0.000000 57.644234 0.915745
547 2.000000 -44.769977 0.000000 -44.769977 5.286920
548 2.000000 -74.752156 0.000000 -74.752156 -1.711342
549 2.000000 0.405608 0.000000 0.405608 0.480950
550 2.000000 -83.764800 0.000000 -83.764800 3.419901
551 2.000000 133.674225 0.000000 133.674225 -3.113244
552 2.000000 -273.619856 0.000000 -273.619856 -8.861876
553 2.000000 -0.301397 0.000000 -0.301397 0.039573
554 2.000000 -1.363292 0.000000 -1.363292 -0.012465
555 2.000000 1.278977 0.000000 1.278977 0.251598
556 2.000000 -0.512989 0.000000 -0.512989 0.383497
557 2.000000 -8.710413 0.000000 -8.710413 -0.387454
558 2.000000 2.879128 0.000000 2.879128 -2.768121
559 2.000000 0.882708 0.000000 0.882708 -0.068179
560 2.000000 -15.450919 0.000000 -15.450919 -0.605589
561 2.000000 0.765149 0.000000 0.765149 -0.145741
562 2.000000 -9.022086 0.000000 -9.022086 -3.810312
563 2.000000 1.975194 0.000000 1.975194 0.382756
564 2.000000 -8.556643 0.000000 -8.556643 -0.431400
565 2.000000 1.454767 0.000000 1.454767 0.033917
566 2.000000 -14.349409 0.000000 -14.349409 -0.160990
567 2.000000 -1.323256 0.000000 -1.323256 -0.186850
568 2.000000 -5.880087 0.000000 -5.880087 -0.815028
569 2.000000 -5.021480 0.000000 -5.021480 0.653493
570 2.000000 85.636115 0.000000 85.636115 -8.068813
571 2.000000 1.083646 0.000000 1.083646 -0.855900
572 2.000000 -3.624023 0.000000 -3.624023 -0.977016
573 2.000000 -1.641580 0.000000 -1.641580 0.598498
574 2.000000 -8.471447 0.000000 -8.471447 -0.929253
575 2.000000 -10.950214 0.000000 -10.950214 -0.887800
576 2.000000 7.644593 0.000000 7.644593 -2.166430
577 2.000000 81.000621 0.000000 81.000621 13.639677
578 2.000000 -10.582117 0.000000 -10.582117 -0.903836
579 2.000000 31.447100 0.000000 31.447100 2.667990
580 2.000000 38.962890 0.000000 38.962890 3.929769
581 2.000000 -7.702434 0.000000 -7.702434 -0.577114
582 2.000000 -5.204037 0.000000 -5.204037 -1.019316
583 2.000000 -18.513811 0.000000 -18.513811 -0.150769
584 2.000000 -46.122752 0.000000 -46.122752 -1.177934
585 2.000000 0.411447 0.000000 0.411447 -0.756308
586 2.000000 10.802413 0.000000 10.802413 -0.044067
587 2.000000 0.169781 0.000000 0.169781 -0.001044
588 2.000000 0.109682 0.000000 0.109682 -0.038452
589 2.000000 -33.722113 0.000000 -33.722113 -1.579386
590 2.000000 -0.031599 0.000000 -0.031599 0.213583
591 2.000000 0.879770 0.000000 0.879770 -0.045122
592 2.000000 -0.926921 0.000000 -0.926921 0.050417
593 2.000000 27.532280 0.000000 27.532280 -0.723638
594 2.000000 0.851963 0.000000 0.851963 0.005051
595 2.000000 0.069977 0.000000 0.069977 0.020132
596 2.000000 0.237745 0.000000 0.237745 -0.125613
597 2.000000 0.848452 0.000000 0.848452 0.046288
598 2.000000 -0.464454 0.000000 -0.464454 0.063771
599 2.000000 0.039272 0.000000 0.039272 -0.290242
600 2.000000 1.066122 0.000000 1.066122 0.947270
601 2.000000 -0.184463 0.000000 -0.184463 -0.042500
602 2.000000 -0.426377 0.000000 -0.426377 0.200112
603 2.000000 -0.069672 0.000000 -0.069672 0.040564
604 2.000000 0.056231 0.000000 0.056231 0.009619
605 2.000000 -0.409712 0.000000 -0.409712 -0.001854
606 2.000000 -0.096615 0.000000 -0.096615 0.076951
607 2.000000 0.536394 0.000000 0.536394 -0.089018
608 2.000000 -0.000389 0.000000 -0.000389 -0.014596
609 2.000000 0.026706 0.000000 0.026706 -0.005180
610 2.000000 0.326711 0.000000 0.326711 0.190037
611 2.000000 -0.002646 0.000000 -0.002646 0.080120
612 2.000000 -0.023110 0.000000 -0.023110 0.006999
613 2.000000 0.055523 0.000000 0.055523 -0.035049
614 2.000000 -0.309840 0.000000 -0.309840 -0.048564
615 2.000000 -0.131435 0.000000 -0.131435 -0.042794
616 2.000000 0.280198 0.000000 0.280198 0.016112
617 2.000000 -0.012879 0.000000 -0.012879 0.037613
618 2.000000 -0.355338 0.000000 -0.355338 -0.015744
619 2.000000 -0.015610 0.000000 -0.015610 0.006898
620 2.000000 0.500255 0.000000 0.500255 -0.015405
621 2.000000 0.502723 0.000000 0.502723 0.024785
622 2.000000 -0.090860 0.000000 -0.090860 -0.075503
623 2.000000 -0.593824 0.000000 -0.593824 0.103905
624 2.000000 -0.550052 0.000000 -0.550052 0.241599
625 2.000000 0.096833 0.000000 0.096833 -0.095563
626 2.000000 0.277314 0.000000 0.277314 0.041395
627 2.000000 0.405665 0.000000 0.405665 -0.015330
628 2.000000 -0.300567 0.000000 -0.300567 0.058031
629 2.000000 -0.489584 0.000000 -0.489584 0.139713
630 2.000000 0.081815 0.000000 0.081815 0.078658
631 2.000000 0.247284 0.000000 0.247284 0.010459
632 2.000000 0.300080 0.000000 0.300080 0.187061
633 2.000000 0.080515 0.000000 0.080515 -0.052633
634 2.000000 0.478655 0.000000 0.478655 -0.209374
635 2.000000 0.147243 0.000000 0.147243 -0.002590
636 2.000000 0.225625 0.000000 0.225625 0.048504
637 2.000000 1.279627 0.000000 1.279627 0.076201
638 2.000000 0.139665 0.000000 0.139665 0.192827
639 2.000000 -0.010316 0.000000 -0.010316 -0.017773
640 2.000000 0.087934 0.000000 0.087934 -0.136038
641 2.000000 0.759440 0.000000 0.759440 -0.074286
642 2.000000 0.846518 0.000000 0.846518 -0.179731
643 2.000000 -0.318028 0.000000 -0.318028 -0.026608
644 2.000000 0.602426 0.000000 0.602426 0.011864
645 2.000000 0.351498 0.000000 0.351498 -0.009307
646 2.000000 0.445617 0.000000 0.445617 0.007859
647 2.000000 -0.893081 0.000000 -0.893081 -0.658552
648 2.000000 -0.094295 0.000000 -0.094295 0.055588
649 2.000000 -0.036024 0.000000 -0.036024 -0.008555
650 2.000000 0.075578 0.000000 0.075578 -0.090164
651 2.000000 1.101069 0.000000 1.101069 0.470989
652 2.000000 0.080778 0.000000 0.080778 0.177371
653 2.000000 -0.107882 0.000000 -0.107882 -0.003433
654 2.000000 -0.142686 0.000000 -0.142686 -0.106521
655 2.000000 0.769414 0.000000 0.769414 0.234874
656 2.000000 0.382960 0.000000 0.382960 0.374361
657 2.000000 -0.551518 0.000000 -0.551518 0.127335
658 2.000000 -0.599456 0.000000 -0.599456 -0.002537
659 2.000000 -0.087439 0.000000 -0.087439 -0.035071
660 2.000000 0.533315 0.000000 0.533315 0.042568
661 2.000000 -0.076308 0.000000 -0.076308 0.137380
662 2.000000 -0.118895 0.000000 -0.118895 -0.048191
663 2.000000 -0.000826 0.000000 -0.000826 -0.040280
664 2.000000 2.032788 0.000000 2.032788 0.300079
665 2.000000 0.089868 0.000000 0.089868 -0.011519
666 2.000000 0.157419 0.000000 0.157419 0.115084
667 2.000000 -0.459584 0.000000 -0.459584 -0.155509
668 2.000000 0.665289 0.000000 0.665289 0.019069
669 2.000000 0.320145 0.000000 0.320145 0.124908
670 2.000000 -0.397238 0.000000 -0.397238 -0.034186
671 2.000000 0.427207 0.000000 0.427207 0.145790
672 2.000000 -1.115240 0.000000 -1.115240 -0.162023
673 2.000000 -0.500456 0.000000 -0.500456 -0.294310
674 2.000000 -0.417523 0.000000 -0.417523 -0.203898
675 2.000000 -2.419304 0.000000 -2.419304 -0.586698
676 2.000000 -0.141492 0.000000 -0.141492 0.020566
677 2.000000 0.164757 0.000000 0.164757 -0.042686
678 2.000000 0.359615 0.000000 0.359615 -0.014877
679 2.000000 0.081954 0.000000 0.081954 0.000312
680 2.000000 -0.487155 0.000000 -0.487155 0.002778
681 2.000000 -0.176406 0.000000 -0.176406 -0.091479
682 2.000000 0.066139 0.000000 0.066139 -0.023122
683 2.000000 -0.770667 0.000000 -0.770667 0.070370
684 2.000000 -0.027804 0.000000 -0.027804 0.006938
685 2.000000 -0.242842 0.000000 -0.242842 -0.013160
686 2.000000 -0.537783 0.000000 -0.537783 0.002539
687 2.000000 -0.067783 0.000000 -0.067783 -0.011855
688 2.000000 -0.754432 0.000000 -0.754432 -0.003343
689 2.000000 -0.247363 0.000000 -0.247363 -0.079045
690 2.000000 0.098149 0.000000 0.098149 -0.057524
691 2.000000 1.831574 0.000000 1.831574 0.068114
692 2.000000 0.661048 0.000000 0.661048 0.007160
693 2.000000 -0.351470 0.000000 -0.351470 0.082366
694 2.000000 0.141713 0.000000 0.141713 0.005537
695 2.000000 0.358258 0.000000 0.358258 -0.084461
696 2.000000 0.115187 0.000000 0.115187 -0.154073
697 2.000000 1.098257 0.000000 1.098257 0.013477
698 2.000000 -0.416454 0.000000 -0.416454 0.034145
699 2.000000 0.178502 0.000000 0.178502 -0.030536
700 2.000000 -0.082974 0.000000 -0.082974 -0.013367
701 2.000000 -0.667117 0.000000 -0.667117 0.048303
702 2.000000 2.213060 0.000000 2.213060 -0.048341
703 2.000000 0.000000 0.000000 0.000000 0.000000
704 2.000000 0.000000 0.000000 0.000000 0.000000
705 2.000000 0.000000 0.000000 0.000000 0.000000
706 2.000000 0.000000 0.000000 0.000000 0.000000
707 2.000000 0.000000 0.000000 0.000000 0.000000
708 2.000000 0.000000 0.000000 0.000000 0.000000
709 2.000000 0.000000 0.000000 0.000000 0.000000
710 2.000000 0.000000 0.000000 0.000000 0.000000
711 2.000000 0.000000 0.000000 0.000000 0.000000
712 2.000000 0.000000 0.000000 0.000000 0.000000
713 2.000000 0.000000 0.000000 0.000000 0.000000
714 2.000000 0.000000 0.000000 0.000000 0.000000
715 2.000000 0.000000 0.000000 0.000000 0.000000
716 2.000000 0.000000 0.000000 0.000000 0.000000
717 2.000000 0.000000 0.000000 0.000000 0.000000
718 2.000000 0.000000 0.000000 0.000000 0.000000
719 2.000000 0.000000 0.000000 0.000000 0.000000
720 2.000000 0.000000 0.000000 0.000000 0.000000
721 2.000000 0.000000 0.000000 0.000000 0.000000
722 2.000000 0.000000 0.000000 0.000000 0.000000
723 2.000000 0.000000 0.000000 0.000000 0.000000
724 2.000000 0.000000 0.000000 0.000000 0.000000
725 2.000000 0.000000 0.000000 0.000000 0.000000
726 2.000000 0.000000 0.000000 0.000000 0.000000
727 2.000000 0.000000 0.000000 0.000000 0.000000
728 2.000000 0.000000 0.000000 0.000000 0.000000
729 2.000000 0.000000 0.000000 0.000000 0.000000
730 2.000000 0.000000 0.000000 0.000000 0.000000
731 2.000000 0.000000 0.000000 0.000000 0.000000
732 2.000000 0.000000 0.000000 0.000000 0.000000
733 2.000000 0.000000 0.000000 0.000000 0.000000
734 2.000000 0.000000 0.000000 0.000000 0.000000
735 2.000000 0.000000 0.000000 0.000000 0.000000
736 2.000000 0.000000 0.000000 0.000000 0.000000
737 2.000000 0.000000 0.000000 0.000000 0.000000
738 2.000000 0.000000 0.000000 0.000000 0.000000
739 2.000000 0.000000 0.000000 0.000000 0.000000
740 2.000000 0.000000 0.000000 0.000000 0.000000
741 2.000000 0.000000 0.000000 0.000000 0.000000
742 2.000000 0.000000 0.000000 0.000000 0.000000
743 2.000000 0.000000 0.000000 0.000000 0.000000
744 2.000000 0.000000 0.000000 0.000000 0.000000
745 2.000000 0.000000 0.000000 0.000000 0.000000
746 2.000000 0.000000 0.000000 0.000000 0.000000
747 2.000000 0.000000 0.000000 0.000000 0.000000
748 2.000000 0.000000 0.000000 0.000000 0.000000
749 2.000000 0.000000 0.000000 0.000000 0.000000
750 2.000000 0.000000 0.000000 0.000000 0.000000
751 2.000000 0.000000 0.000000 0.000000 0.000000
752 2.000000 0.000000 0.000000 0.000000 0.000000
753 2.000000 0.000000 0.000000 0.000000 0.000000
754 2.000000 0.000000 0.000000 0.000000 0.000000
755 2.000000 0.000000 0.000000 0.000000 0.000000
756 2.000000 0.000000 0.000000 0.000000 0.000000
757 2.000000 0.000000 0.000000 0.000000 0.000000
758 2.000000 0.000000 0.000000 0.000000 0.000000
759 2.000000 0.000000 0.000000 0.000000 0.000000
760 2.000000 0.000000 0.000000 0.000000 0.000000
-------------------------------------------------------------------
Sum: 1520.000000-4439.762736 0.000000-4439.762736 -499.223402
========== Extended Charge decomposition analysis (ECDA) ==========
Contribution to all occupied complex orbital:
Occupied, virtual orbitals of fragment 1: ************% 0.0000%
Occupied, virtual orbitals of fragment 2: 81137.3445% 3412638.9790%
Contribution to all virtual complex orbital:
Occupied, virtual orbitals of fragment 1: 0.0000% 0.0000%
Occupied, virtual orbitals of fragment 2: 0.0000% 0.0000%
PL( 1) + CT( 1-> 2) = 0.0000 PL( 1) + CT( 2-> 1) = 0.0000
PL( 2) + CT( 1-> 2) =68252.7796 PL( 2) + CT( 2-> 1) = 0.0000
The net electrons obtained by frag. 2 = CT( 1-> 2) - CT( 2-> 1) = 0.0000
Unfortunately the gamess files are big so I cannot post them here.
The results are clearly not correct. Any ideas what it could cause this issue ?
Thank you-Nick
Offline
#2 2019-02-11 07:57:27
Re: CDA error on CO/Pt
Dear Nick,
In fact I didn't check compatibility between CDA module and .gms file, but in principle CDA works for .gms file. Probably your input files are problematic. Please compress your .gms file (along with GAMESS-US input file) and send them to my E-mail box or upload them to netdisk, I will check your files.
Best,
Tian
Offline
#3 2019-02-11 14:12:52
- NickD
- Member
- Registered: 2019-01-24
- Posts: 16
Re: CDA error on CO/Pt
Thank you. I have emailed the input and output files from gamess.
Nick
Last edited by NickD (2019-02-11 16:30:17)
Offline
#4 2019-02-11 22:22:45
Re: CDA error on CO/Pt
I am not sure which basis set did you use, but from the definition of basis set of C and O, it seems that the basis set contains diffuse function, because there are functions with very small exponent. Please note that CDA is incompatible with diffuse functions, when they are presented, the CDA data will be almost meaningless, because radial distribution character of diffuse functions are very different to atomic orbitals.
If you indeed have used diffuse functions, please try to redo the calculation without diffuse functions. In addition, it seems that you are using relatively old version of Multiwfn, since the result of the latest version of Multiwfn on Multiwfn website is different yours. Please also update your Multiwfn when redo the CDA. (Even if then you have solved these problem and thus made CDA analysis result reasonable, the ECDA result may be still problematic, because ECDA algorithm itself is not numerically stable. Since ECDA analysis is never important, it can be simply ignored)
Best,
Tian
Offline
#5 2019-02-13 22:30:57
- NickD
- Member
- Registered: 2019-01-24
- Posts: 16
Re: CDA error on CO/Pt
Hello
I used Multiwfn 3.6 (latest version) and removed the low exponents functions from the basis sets. My basis sets are now as follows (input file of the super molecule).
login1.ls5(1021)$ more PtCO.inp
! File created by the GAMESS Input Deck Generator Plugin for Avogadro
$CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=unique UNITS=ANGS
AIMPAC=.TRUE. ISPHER=1 DFTTYP=PBE0 MAXIT=200
PP=READ $END
$SYSTEM
MWORDS=500 parall=.t. MEMDDI= 7000 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF=.TRUE. damp=.t. MAXVT=200
SHIFT=.T. DIIS=.TRUE. DMPCUT=0.5 FDIFF=.FALSE.
$END
$LMOEDA MATOM(1)=27 $END
$LMOEDA MATOM(2)=2 $END
$DFT NRAD=96 NLEB=770 $END
$BASIS BASNAM(1)=Ptatom, Ptatom, Ptatom, Ptatom, Ptatom
Ptatom, Ptatom, Ptatom, Ptatom, Ptatom, Ptatom, Ptatom,
Ptatom, Ptatom, Ptatom, Ptatom, Ptatom, Ptatom,
Ptatom, Ptatom, Ptatom, Ptatom, Ptatom, Ptatom,
Ptatom, Ptatom, Ptatom,
Oatom, Catom, $END
$DATA
Pt_clean3by3_CO-111-no-sym.relax2-test-CRY14
C1
PT 78 6.485768782000E-03 1.595279586448E+00 2.540318543611E+00
PT 78 2.762048018239E+00 -3.185782160780E+00 2.475388815190E+00
PT 78 1.405813463229E+00 -8.342826499110E-01 2.475170818138E+00
PT 78 2.808954083621E+00 1.596972562718E+00 2.476334321517E+00
PT 78 -2.749215108690E+00 -3.186585942013E+00 2.472556478167E+00
PT 78 -4.152918483242E+00 -8.079670808050E-01 2.480206632021E+00
PT 78 -2.796816414862E+00 1.597445192928E+00 2.474741787522E+00
PT 78 6.190677305000E-03 -3.209145680508E+00 2.486470648968E+00
PT 78 -1.391322643673E+00 -8.334799167050E-01 2.473211933023E+00
PT 78 2.233611845000E-03 -6.308419404000E-03 1.364086100540E-01
PT 78 -1.387990591597E+00 2.402404453928E+00 1.385051050520E-01
PT 78 1.387109690231E+00 -2.404327402347E+00 9.516920996100E-02
PT 78 2.779893766348E+00 -4.578913104000E-03 1.018876661030E-01
PT 78 1.392714861056E+00 2.402331768970E+00 1.360900571040E-01
PT 78 4.160333457789E+00 -2.401969641773E+00 1.007704913510E-01
PT 78 -2.773555638526E+00 0.000000000000E+00 1.006398965220E-01
PT 78 -4.160333457789E+00 2.401969641773E+00 9.558894588100E-02
PT 78 -1.386777819263E+00 -2.401969641773E+00 9.406710565900E-02
PT 78 -1.386777819263E+00 8.006565472580E-01 -2.264598695869E+00
PT 78 -2.773555638526E+00 3.202626189031E+00 -2.264598695869E+00
PT 78 0.000000000000E+00 -1.601313094515E+00 -2.264598695869E+00
PT 78 1.386777819263E+00 8.006565472580E-01 -2.264598695869E+00
PT 78 0.000000000000E+00 3.202626189031E+00 -2.264598695869E+00
PT 78 2.773555638526E+00 -1.601313094515E+00 -2.264598695869E+00
PT 78 -4.160333457789E+00 8.006565472580E-01 -2.264598695869E+00
PT 78 -1.386777819262E+00 -4.003282736289E+00 -2.264598695869E+00
PT 78 -2.773555638526E+00 -1.601313094515E+00 -2.264598695869E+00
O 8 -1.666165444000E-03 1.599197952678E+00 5.506892217917E+00
C 6 1.213456840000E-03 1.598081030740E+00 4.374799638641E+00
$END
$Catom
S 6
1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
L 3
1 20.9642000 0.1146600 0.0402487
2 4.8033100 0.9199990 0.2375940
3 1.4593300 -0.00303068 0.8158540
L 1
1 0.4834560 1.0000000 1.0000000
L 1
1 0.1391 1.0000000 1.0000000
D 1
1 1.2520000 1.0000000
D 1
1 0.3130000 1.0000000
$END
$Oatom
S 6
1 8588.5000000 0.00189515
2 1297.2300000 0.0143859
3 299.2960000 0.0707320
4 87.3771000 0.2400010
5 25.6789000 0.5947970
6 3.7400400 0.2808020
L 3
1 42.1175000 0.1138890 0.0365114
2 9.6283700 0.9208110 0.2371530
3 2.8533200 -0.00327447 0.8197020
L 1
1 0.9056610 1.0000000 1.0000000
L 1
1 0.2556110 1.0000000 1.0000000
D 1
1 2.5840000 1.0000000
D 1
1 0.6460000 1.0000000
$END
$Ptatom
S 3
1 16.5595630 -0.8849447
2 13.8924400 1.5011228
3 5.8536080 -1.5529012
S 1
1 1.2873200 1.0000000
S 1
1 0.59 1.0000000
S 1
1 0.11 1.0000000
P 2
1 7.9251750 4.9530757
2 7.3415380 -5.8982100
P 2
1 1.9125150 0.3047425
2 1.0715450 0.7164894
P 1
1 0.4379170 1.0000000
D 4
1 3.9395310 -0.5826439
2 3.5877770 0.5922576
3 1.2862310 0.4736921
4 0.5198140 0.5765202
D 1
1 0.167 1.0000000
$END
$ECP
PT-ECP GEN 60 4
2 ----- s-ul potential -----
579.223861000 2 13.428651000
29.669491000 2 6.714326000
2 ----- p-ul potential -----
280.860774000 2 10.365944000
26.745382000 2 5.182972000
2 ----- d-ul potential -----
120.396444000 2 7.600479000
15.810921000 2 3.800240000
1 ----- f-ul potential -----
24.314376000 2 3.309569000
1 ----- g-ul potential -----
-24.218675000 2 5.277289000
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
PT-ECP
O-ECP NONE
C-ECP NONE
$END
login1.ls5(1022)$
The output from Multiwfn gives negative values for both the donation and back-donation
Output and plot specific property in a plane
5 Output and plot specific property within a spatial region (calc. grid data)
6 Check & modify wavefunction
7 Population analysis and atomic charges
8 Orbital composition analysis
9 Bond order analysis
10 Plot Total/Partial/Overlap population density-of-states (DOS)
11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA spectrum
12 Quantitative analysis of molecular surface
13 Process grid data (No grid data is presented currently)
14 Adaptive natural density partitioning (AdNDP) analysis
15 Fuzzy atomic space analysis
16 Charge decomposition analysis (CDA) and extended CDA (ECDA)
17 Basin analysis
18 Electron excitation analysis
19 Orbital localization analysis
20 Visual study of weak interaction
21 Energy decomposition analysis
100 Other functions (Part1) 200 Other functions (Part2)
16
Citation of generalized CDA method used in Multiwfn and original CDA method
GCDA: Meng Xiao, Tian Lu, Generalized Charge Decomposition Analysis (GCDA) Method, J. Adv. Phys. Chem., 4, 111-124 (2015), http://dx.doi.org/10.12677/JAPC.2015.44013
CDA: Stefan Dapprich, Gernot Frenking, J. Phys. Chem., 99, 9352-9362 (1995)
How many fragments do you want to define? e.g. 2
2
Loading basic information of complex... Please wait
Alpha electrons: 250 Beta electrons: 250 Multiplicity: 1
The number of atoms in complex: 29
The number of basis functions in complex: 725
Input .fch or .molden or .gms file of fragment 1
Pt.gms
Loading basic information of this fragment... Please wait
Alpha electrons: 243 Beta electrons: 243 Multiplicity: 1
The number of basis functions in this fragment: 675
The number of atoms in this fragment: 27
Input .fch or .molden or .gms file of fragment 2
CO.gms
Loading basic information of this fragment... Please wait
Alpha electrons: 7 Beta electrons: 7 Multiplicity: 1
The number of basis functions in this fragment: 50
The number of atoms in this fragment: 2
Loading orbitals information for complex...
Loading orbitals information for fragment 1...
Loading orbitals information for fragment 2...
Reloading \\vmware-host\Shared Folders\Downloads\gamess\PtCO.gms
Calculating, please wait...
Calculating overlap integral matrix between fragment orbitals
Calculating coefficient matrix of complex orbitals in fragment orbital basis
Calculating composition of complex orbitals...
============= Charge decomposition analysis (CDA) result =============
d = The number of electrons donated from fragment 1 to fragment 2
b = The number of electrons back donated from fragment 2 to fragment 1
r = The number of electrons involved in repulsive polarization
Orb. Occ. d b d - b r
1 2.000000 0.000038 -0.000027 0.000065 -0.000015
2 2.000000 -0.000078 0.000003 -0.000081 0.000001
3 2.000000 0.000264 -0.001301 0.001565 -0.001115
4 2.000000 -0.004713 -0.000920 -0.003793 -0.023799
5 2.000000 0.006273 0.000201 0.006072 0.002959
6 2.000000 -0.001768 0.000640 -0.002408 0.000505
7 2.000000 0.000971 0.001251 -0.000280 -0.001991
8 2.000000 -0.000898 0.000529 -0.001427 -0.000531
9 2.000000 -0.000247 -0.000548 0.000301 -0.001320
10 2.000000 0.002370 -0.011039 0.013408 0.006087
11 2.000000 -0.000009 -0.000625 0.000617 -0.000557
12 2.000000 0.004368 0.000406 0.003962 0.000329
13 2.000000 -0.007304 -0.000882 -0.006423 -0.000522
14 2.000000 0.001136 0.000047 0.001089 -0.000822
15 2.000000 0.001866 0.000287 0.001579 0.000205
16 2.000000 0.001082 0.000659 0.000423 0.000239
17 2.000000 -0.000089 -0.000014 -0.000075 0.000017
18 2.000000 0.000123 0.000189 -0.000066 -0.001894
19 2.000000 -0.000098 -0.000058 -0.000040 0.000033
20 2.000000 -0.000321 0.000059 -0.000381 0.000024
21 2.000000 -0.000388 -0.000538 0.000150 0.000101
22 2.000000 -0.000020 0.002471 -0.002492 -0.000649
23 2.000000 0.001535 0.001987 -0.000453 -0.000582
24 2.000000 0.000083 0.000001 0.000081 -0.000109
25 2.000000 0.001565 0.003563 -0.001998 -0.000957
26 2.000000 -0.000155 0.000166 -0.000321 -0.000029
27 2.000000 -0.000135 -0.000553 0.000418 0.000381
28 2.000000 -0.000072 -0.000179 0.000107 0.000045
29 2.000000 -0.000011 -0.000005 -0.000006 0.000014
30 2.000000 0.002254 -0.006650 0.008904 -0.009529
31 2.000000 -0.000138 -0.000015 -0.000123 0.000072
32 2.000000 -0.000399 -0.000030 -0.000368 0.001671
33 2.000000 -0.000440 -0.001021 0.000580 -0.002723
34 2.000000 0.000861 -0.001818 0.002679 0.001232
35 2.000000 0.002077 -0.002670 0.004747 0.001734
36 2.000000 0.000137 -0.000330 0.000467 -0.000054
37 2.000000 0.000324 0.000784 -0.000460 -0.003004
38 2.000000 0.000959 0.001195 -0.000237 -0.002660
39 2.000000 0.000997 -0.000607 0.001603 -0.000021
40 2.000000 0.000143 -0.000681 0.000824 -0.000273
41 2.000000 -0.003943 0.000360 -0.004303 -0.000112
42 2.000000 -0.000105 0.000183 -0.000288 0.000088
43 2.000000 -0.000330 -0.000153 -0.000177 0.000044
44 2.000000 -0.001294 0.000238 -0.001532 0.000251
45 2.000000 -0.000914 0.000159 -0.001074 0.000194
46 2.000000 -0.000419 0.000018 -0.000438 0.000054
47 2.000000 -0.004555 0.000002 -0.004557 -0.000520
48 2.000000 0.004217 0.001525 0.002692 0.002004
49 2.000000 0.000314 -0.001038 0.001352 0.001083
50 2.000000 0.000248 0.000008 0.000239 0.000854
51 2.000000 -0.002318 -0.000053 -0.002265 -0.002066
52 2.000000 -0.002560 0.000309 -0.002869 -0.000079
53 2.000000 0.000270 -0.000138 0.000407 0.000027
54 2.000000 -0.000424 0.000297 -0.000720 0.002638
55 2.000000 -0.001395 -0.000379 -0.001017 0.000069
56 2.000000 0.000618 0.000193 0.000425 0.000896
57 2.000000 0.000258 0.000251 0.000007 0.000974
58 2.000000 0.000197 0.000297 -0.000101 0.000072
59 2.000000 0.000192 0.000865 -0.000673 0.000530
60 2.000000 0.000254 -0.000023 0.000276 -0.000496
61 2.000000 -0.000289 -0.000775 0.000487 -0.000053
62 2.000000 -0.001258 0.000275 -0.001533 0.000008
63 2.000000 -0.002160 0.001126 -0.003286 -0.002415
64 2.000000 -0.000025 0.000810 -0.000835 -0.000147
65 2.000000 0.001799 0.000005 0.001794 -0.000022
66 2.000000 0.001086 -0.000178 0.001263 -0.000872
67 2.000000 -0.000023 0.000014 -0.000037 0.000113
68 2.000000 0.000348 0.000751 -0.000403 0.000044
69 2.000000 0.002920 0.000824 0.002096 -0.001148
70 2.000000 0.000262 -0.000231 0.000493 0.000033
71 2.000000 -0.000487 0.000016 -0.000503 -0.001029
72 2.000000 0.000574 0.000114 0.000460 0.000068
73 2.000000 -0.000013 0.000133 -0.000146 -0.000092
74 2.000000 0.000151 -0.000114 0.000265 -0.000078
75 2.000000 0.000237 -0.000023 0.000259 -0.000288
76 2.000000 0.000583 -0.000118 0.000700 -0.000509
77 2.000000 -0.000391 0.000060 -0.000451 0.000206
78 2.000000 -0.000314 0.000078 -0.000392 0.000062
79 2.000000 0.000125 -0.000266 0.000391 0.000049
80 2.000000 -0.000046 -0.000122 0.000076 0.000299
81 2.000000 0.000182 -0.000024 0.000206 -0.000007
82 2.000000 -0.000325 -0.000259 -0.000066 -0.000119
83 2.000000 0.000511 0.000299 0.000212 -0.000216
84 2.000000 0.000054 0.000050 0.000004 -0.000097
85 2.000000 0.000090 -0.000023 0.000113 -0.000014
86 2.000000 0.000147 0.000341 -0.000195 -0.000181
87 2.000000 0.001953 0.000143 0.001810 0.000213
88 2.000000 0.000203 0.001842 -0.001639 0.000188
89 2.000000 -0.000108 0.000113 -0.000221 0.000016
90 2.000000 0.000446 -0.000921 0.001367 -0.000927
91 2.000000 -0.000063 -0.000102 0.000040 -0.000096
92 2.000000 -0.000091 -0.000040 -0.000051 0.000104
93 2.000000 -0.000118 0.001090 -0.001208 0.001850
94 2.000000 -0.000191 0.000015 -0.000206 -0.000007
95 2.000000 -0.000057 0.000053 -0.000110 -0.000013
96 2.000000 -0.000223 -0.000022 -0.000201 0.000074
97 2.000000 0.000115 -0.000175 0.000290 -0.000275
98 2.000000 -0.000778 0.000046 -0.000824 0.000329
99 2.000000 -0.001431 -0.000002 -0.001429 -0.000077
100 2.000000 0.000063 -0.000256 0.000318 -0.000144
101 2.000000 -0.000839 -0.000063 -0.000775 -0.000066
102 2.000000 -0.000421 -0.000093 -0.000329 0.000045
103 2.000000 0.000276 0.000188 0.000088 -0.000397
104 2.000000 0.000136 -0.000062 0.000198 -0.000031
105 2.000000 0.000584 0.000811 -0.000226 0.000215
106 2.000000 0.000159 0.000561 -0.000402 -0.000035
107 2.000000 0.000220 0.000922 -0.000703 0.001361
108 2.000000 0.000072 -0.000072 0.000144 0.000104
109 2.000000 0.000203 0.000058 0.000145 0.000054
110 2.000000 0.000025 -0.000045 0.000070 0.000016
111 2.000000 0.001505 0.000745 0.000759 0.000884
112 2.000000 -0.015652 -0.002120 -0.013532 -0.008367
113 2.000000 0.008672 -0.001029 0.009701 -0.000333
114 2.000000 -0.004465 -0.000419 -0.004046 -0.000197
115 2.000000 0.005138 -0.000118 0.005256 0.000521
116 2.000000 0.019252 -0.000444 0.019695 0.000911
117 2.000000 -0.001781 -0.007536 0.005755 0.010877
118 2.000000 -0.010943 -0.002996 -0.007947 -0.008239
119 2.000000 -0.011265 0.001547 -0.012812 0.000795
120 2.000000 -0.015228 0.006274 -0.021502 0.016200
121 2.000000 0.003376 0.009333 -0.005957 -0.012714
122 2.000000 0.003298 -0.004668 0.007966 0.002808
123 2.000000 0.002310 -0.001353 0.003663 0.000412
124 2.000000 0.005152 -0.001896 0.007048 -0.000898
125 2.000000 -0.005570 -0.003145 -0.002425 -0.009870
126 2.000000 -0.002352 0.009854 -0.012206 0.005741
127 2.000000 -0.014991 -0.000854 -0.014137 0.004292
128 2.000000 -0.003498 0.011298 -0.014796 0.003538
129 2.000000 0.003670 -0.003959 0.007629 0.005097
130 2.000000 -0.000385 -0.000028 -0.000357 -0.000220
131 2.000000 0.001455 0.003061 -0.001606 -0.000300
132 2.000000 -0.000214 0.000957 -0.001171 0.002851
133 2.000000 -0.001283 -0.008546 0.007263 -0.004111
134 2.000000 0.009757 0.008278 0.001479 -0.005155
135 2.000000 0.000355 0.002127 -0.001772 0.010630
136 2.000000 0.008845 0.003194 0.005650 0.000275
137 2.000000 -0.004947 0.011004 -0.015952 0.001107
138 2.000000 0.006106 -0.002281 0.008387 0.003302
139 2.000000 0.001816 -0.002395 0.004211 -0.000347
140 2.000000 0.001418 -0.003738 0.005157 -0.002025
141 2.000000 -0.001488 0.010907 -0.012395 0.001394
142 2.000000 -0.004184 -0.000763 -0.003420 -0.001948
143 2.000000 -0.007693 0.000481 -0.008174 0.009006
144 2.000000 0.001713 0.001375 0.000338 -0.001490
145 2.000000 -0.006427 -0.001822 -0.004605 0.000206
146 2.000000 0.008588 -0.003518 0.012106 -0.011147
147 2.000000 0.005177 -0.003640 0.008817 0.002207
148 2.000000 0.002406 -0.001542 0.003948 -0.002342
149 2.000000 0.002524 -0.000314 0.002838 -0.001957
150 2.000000 -0.000262 0.004877 -0.005139 -0.005118
151 2.000000 0.000937 -0.000889 0.001826 0.000014
152 2.000000 -0.006134 0.000873 -0.007007 -0.002643
153 2.000000 0.000439 -0.019604 0.020043 -0.016632
154 2.000000 -0.002089 -0.000929 -0.001160 -0.000769
155 2.000000 -0.002095 0.000430 -0.002526 0.001342
156 2.000000 -0.002955 -0.000530 -0.002425 -0.000492
157 2.000000 -0.000959 0.006774 -0.007733 -0.008273
158 2.000000 -0.006382 -0.001342 -0.005039 -0.002310
159 2.000000 -0.008993 0.001657 -0.010651 0.001450
160 2.000000 -0.002597 0.001935 -0.004532 -0.000677
161 2.000000 0.013664 0.005142 0.008522 0.004743
162 2.000000 -0.001413 -0.001844 0.000431 -0.001791
163 2.000000 0.000323 0.001052 -0.000729 -0.000090
164 2.000000 0.000929 -0.000826 0.001756 0.000997
165 2.000000 0.003736 0.005727 -0.001991 0.003308
166 2.000000 -0.001734 -0.000496 -0.001238 -0.001088
167 2.000000 0.003654 0.001559 0.002095 0.002274
168 2.000000 0.003796 0.000273 0.003524 -0.000594
169 2.000000 0.014987 0.011930 0.003056 0.016439
170 2.000000 0.011144 -0.001229 0.012373 -0.007113
171 2.000000 0.001911 -0.000347 0.002257 -0.000691
172 2.000000 0.000834 0.000446 0.000388 -0.001711
173 2.000000 0.004139 -0.001288 0.005427 -0.000712
174 2.000000 -0.006832 0.001153 -0.007985 -0.001710
175 2.000000 -0.002595 -0.000894 -0.001702 -0.000358
176 2.000000 0.018902 0.001984 0.016918 0.005003
177 2.000000 -0.010427 -0.001129 -0.009299 -0.013087
178 2.000000 0.005208 -0.002322 0.007529 -0.000402
179 2.000000 -0.005355 -0.001747 -0.003608 0.000772
180 2.000000 -0.018300 -0.010266 -0.008033 0.011011
181 2.000000 -0.005620 -0.000478 -0.005141 0.001434
182 2.000000 -0.017254 -0.006449 -0.010806 -0.000511
183 2.000000 -0.007328 0.001117 -0.008445 0.018032
184 2.000000 0.001664 0.004858 -0.003193 0.004136
185 2.000000 -0.013306 -0.008876 -0.004430 -0.021611
186 2.000000 -0.000864 -0.002542 0.001679 0.003085
187 2.000000 0.001410 -0.002893 0.004303 0.001757
188 2.000000 0.009824 -0.004192 0.014016 0.006084
189 2.000000 -0.000345 0.000267 -0.000612 -0.000172
190 2.000000 0.000721 0.003578 -0.002857 -0.000475
191 2.000000 -0.001283 -0.001832 0.000549 0.001890
192 2.000000 0.000887 0.000308 0.000578 -0.002734
193 2.000000 -0.002458 0.006387 -0.008845 0.004194
194 2.000000 -0.007281 -0.000594 -0.006686 0.000701
195 2.000000 0.002057 -0.001513 0.003570 0.001414
196 2.000000 0.002126 -0.001705 0.003831 -0.002143
197 2.000000 0.017739 -0.007733 0.025472 -0.003946
198 2.000000 -0.001713 -0.000458 -0.001255 -0.000425
199 2.000000 -0.001810 -0.002541 0.000731 -0.002715
200 2.000000 0.002836 -0.002099 0.004935 -0.003022
201 2.000000 -0.006241 0.000744 -0.006985 -0.001270
202 2.000000 0.004771 0.002002 0.002769 0.000578
203 2.000000 -0.003107 -0.000132 -0.002975 -0.000491
204 2.000000 0.010277 -0.000271 0.010548 -0.003742
205 2.000000 -0.007180 -0.002352 -0.004829 0.003449
206 2.000000 -0.003487 -0.002795 -0.000692 0.001493
207 2.000000 0.002230 -0.002200 0.004431 0.002926
208 2.000000 0.001013 0.001919 -0.000906 0.004826
209 2.000000 -0.000847 0.001528 -0.002375 0.000860
210 2.000000 0.006493 -0.004344 0.010837 0.000067
211 2.000000 -0.013793 -0.002563 -0.011230 0.006258
212 2.000000 -0.001794 -0.000048 -0.001746 -0.005782
213 2.000000 0.003024 0.001820 0.001204 0.000238
214 2.000000 -0.002756 -0.000708 -0.002048 0.002122
215 2.000000 -0.009287 -0.000374 -0.008912 0.000457
216 2.000000 0.000282 -0.001090 0.001372 -0.006993
217 2.000000 -0.000007 0.005690 -0.005697 -0.001123
218 2.000000 0.007272 -0.001141 0.008413 -0.000241
219 2.000000 -0.011243 -0.002784 -0.008459 0.001401
220 2.000000 0.007030 0.009787 -0.002757 0.000553
221 2.000000 -0.001357 0.002252 -0.003609 -0.000930
222 2.000000 0.003476 -0.009595 0.013071 0.000097
223 2.000000 0.003111 -0.003793 0.006904 -0.002802
224 2.000000 0.010451 0.001530 0.008921 -0.002472
225 2.000000 0.004366 0.002331 0.002035 0.005768
226 2.000000 0.000808 -0.007065 0.007873 0.000426
227 2.000000 -0.002866 -0.003274 0.000409 -0.000058
228 2.000000 -0.005092 -0.001862 -0.003230 -0.000304
229 2.000000 -0.008274 -0.005629 -0.002645 0.003493
230 2.000000 -0.000745 0.000984 -0.001729 0.002890
231 2.000000 0.006640 -0.002575 0.009215 -0.001517
232 2.000000 0.002557 -0.000614 0.003172 0.002020
233 2.000000 -0.003685 0.003626 -0.007310 -0.003400
234 2.000000 -0.006904 -0.000342 -0.006562 -0.000247
235 2.000000 0.002129 0.001057 0.001072 0.001993
236 2.000000 -0.010893 -0.003366 -0.007527 0.002115
237 2.000000 -0.003461 -0.000292 -0.003168 0.001784
238 2.000000 0.001572 0.000268 0.001304 0.001039
239 2.000000 -0.025652 0.013357 -0.039009 -0.001230
240 2.000000 -0.010408 0.000447 -0.010855 0.002574
241 2.000000 -0.001830 0.001051 -0.002880 0.001870
242 2.000000 -0.011284 -0.009434 -0.001850 0.003304
243 2.000000 0.006910 -0.000902 0.007812 -0.001995
244 2.000000 -0.009372 -0.004084 -0.005288 0.002119
245 2.000000 -0.015995 -0.002106 -0.013888 -0.003750
246 2.000000 -0.011903 0.002477 -0.014380 0.002328
247 2.000000 0.007809 0.002548 0.005261 -0.002605
248 2.000000 0.025126 0.001708 0.023419 0.001577
249 2.000000 -0.000946 0.000314 -0.001260 -0.000597
250 2.000000 -0.017336 0.000500 -0.017836 0.000580
251 0.000000 0.000000 0.000000 0.000000 0.000000
252 0.000000 0.000000 0.000000 0.000000 0.000000
253 0.000000 0.000000 0.000000 0.000000 0.000000
254 0.000000 0.000000 0.000000 0.000000 0.000000
......
-------------------------------------------------------------------
Sum: 500.000000 -0.110431 -0.030140 -0.080291 -0.017797
Should these values be positive ? Thank you
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#6 2019-02-14 00:05:42
Re: CDA error on CO/Pt
Dear NickD,
The current result looks very reasonable. Because CO evidently donates electron to Pt cluster, while you set Pt cluster as fragment 1, this is why the total d term is evidently negative. Commonly, user should set donor as fragment 1 so that d is positive.
If the CO is chosen to be the first fragment (donor) and Pt cluster is chosen to be the second fragment (acceptor), the signs will be reversed, namely d will be 0.110431 and b will be 0.030140.
Tian
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#7 2019-02-14 19:12:10
- NickD
- Member
- Registered: 2019-01-24
- Posts: 16
Re: CDA error on CO/Pt
Hi Tian
Thank you for your email. Based on this calculation the sigma donation (CO-> Pt) is 0.11 whereas back-donation (Pt->CO) is 0.03. It is well known that for Pt, back-donation dominates. Therefore, I am not sure why results look like this ? I am using the exact basis sets used by CRYSTAL17 to obtain the optimal geometry and input these to gamess to generate the *gms file needed by Multiwfn.
Again, thank you for your help,
Nick
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#8 2019-02-14 22:49:52
Re: CDA error on CO/Pt
Dear Nick,
I am not familiar with your system, but simply from technical point of view, the CDA result looks acceptable.
If you need exact amount of charge transfer between Pt cluster and CO, you can consider to calculate fragment charge using proper atomic charge model supported by Multiwfn, however in this way the donation and back-donation cannot be separated.
Tian
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