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Re: CDA error on CO/Pt

dummy@example.com (sobereva) — Fri, 01 Mar 2024 20:21:51 +0000

mudit wrote:

Respected Sir, I am facing an issue with the fragment numbering while performing Charge decomposition analysis. I use gauss view and Chem craft software. Whenever i try to provide the input for the fragments, the interface says that the fragment has different numbering. So please help me in this issue. Thank you.

I don't exactly understand your description. I suggest carefully checking Section 3.19.2 of Multiwfn manual, which described the correct way of preparing CDA input file. Also it is suggested to look at example input files in "examples\CDA" folder

Re: CDA error on CO/Pt

dummy@example.com (mudit) — Fri, 01 Mar 2024 12:35:03 +0000

Respected Sir, I am facing an issue with the fragment numbering while performing Charge decomposition analysis. I use gauss view and Chem craft software. Whenever i try to provide the input for the fragments, the interface says that the fragment has different numbering. So please help me in this issue. Thank you.

Re: CDA error on CO/Pt

dummy@example.com (sobereva) — Thu, 14 Feb 2019 22:49:52 +0000

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

Re: CDA error on CO/Pt

dummy@example.com (NickD) — Thu, 14 Feb 2019 19:12:10 +0000

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

Re: CDA error on CO/Pt

dummy@example.com (sobereva) — Thu, 14 Feb 2019 00:05:42 +0000

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

Re: CDA error on CO/Pt

dummy@example.com (NickD) — Wed, 13 Feb 2019 22:30:57 +0000

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

Re: CDA error on CO/Pt

dummy@example.com (sobereva) — Mon, 11 Feb 2019 22:22:45 +0000

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

Re: CDA error on CO/Pt

dummy@example.com (NickD) — Mon, 11 Feb 2019 14:12:52 +0000

Thank you. I have emailed the input and output files from gamess.

Nick

Re: CDA error on CO/Pt

dummy@example.com (sobereva) — Mon, 11 Feb 2019 07:57:27 +0000

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

CDA error on CO/Pt

dummy@example.com (NickD) — Mon, 11 Feb 2019 03:34:01 +0000

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...

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
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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