Hello. I have tried to calculate the electronic coupling between dye and H2O2, which is a part of the calculation of electron transfer from dye to H2O2. I intended dye in the reactant indicating negative charge and doublet state, and that in the product in the singlet ground state. Following it, I set up the CDFT-CI input and submitted the job.
$molecule
-1 2
C 1.4416816720 0.7959958748 0.9165782125
C 0.6549513616 1.8456224180 1.3697433690
C 0.1341679657 1.7940162441 2.6631639552
C 0.4119846469 0.6782839387 3.4814762044
C 1.2086647023 -0.3761940141 3.0377320825
C 1.7153419288 -0.3010270752 1.7472391229
C -0.6924786274 2.6895146583 3.4464287904
C -0.8762689308 2.0760147127 4.7038575600
N -0.2031463668 0.8575011938 4.7172065639
C -1.2891090917 3.9243729256 3.1890846174
C -2.0564332964 4.5224355706 4.1788598943
C -2.2365005424 3.8930420109 5.4198920829
C -1.6533845672 2.6647764812 5.7003719753
C -0.1588717542 -0.0491043926 5.8059047177
C 0.3667305528 0.3543751748 7.0307890509
C 0.3848923596 -0.5290871883 8.1016500173
C -0.0969277636 -1.8365777473 7.9710391034
C -0.6193634645 -2.2274383480 6.7325087936
C -0.6552276424 -1.3431320088 5.6632585179
C -0.0353703410 -2.7679446845 9.1182257020
C 1.0283275259 -2.7861136251 9.9831059860
C 1.1016267975 -3.6423816957 11.1198744980
C 0.1179681033 -4.5356501069 11.4548256660
C -1.0080185665 -4.5684801908 10.5648343461
C -1.0895513327 -3.6959505431 9.4122252586
N -2.0636967070 -5.3716819444 10.6845035762
S -3.0672505166 -5.0322399595 9.4516760500
N -2.2107630148 -3.8616392636 8.7109777794
C 0.2102544961 -5.4225993900 12.6366297039
C -0.6718632593 -5.2548180123 13.7301313944
C -0.5394923880 -6.0665398452 14.8382662684
C 0.4396511267 -7.0933270179 14.9360671452
C 1.2964679008 -7.2440128514 13.8144336398
C 1.1966591224 -6.4310848096 12.6967110554
C 2.1367802728 -6.6758256140 11.5390638942
C 0.4830603186 -7.8698185908 16.1192135429
C 1.3227886110 -8.9489107495 16.5138285945
C 2.3625975607 -9.4904527738 15.7185242581
C 1.1115761132 -9.5319815187 17.7955764763
N 3.2176157368 -9.9310025493 15.0614076432
O 0.2374556059 -9.1614716258 18.6116568436
O 1.9333940106 -10.5597952218 18.1186278392
C -1.7336569518 -4.1834120317 13.7167745269
H 1.8518094661 0.8229330935 -0.0880101531
H 0.4484479143 2.6967777839 0.7272938573
H 1.4264190774 -1.2239285061 3.6783721711
H 2.3377557245 -1.1092429191 1.3751021418
H -1.1577954331 4.4085470552 2.2255553424
H -2.5262621554 5.4830481819 3.9926425011
H -2.8465858051 4.3741717276 6.1784826548
H -1.8013979354 2.1791674114 6.6587975738
H 0.7531961823 1.3625414871 7.1411521737
H 0.7667649480 -0.1926444998 9.0603080989
H -1.0168865001 -3.2273831232 6.6120378516
H -1.0790511223 -1.6498884911 4.7122652152
H 1.8666149533 -2.1213899813 9.7965951088
H 1.9783961321 -3.5716220707 11.7563479245
H -1.2086337824 -5.9155165122 15.6828566425
H 2.0519497475 -8.0191887715 13.8199459345
H 2.8890136909 -5.8856225035 11.4407666578
H 2.6679217399 -7.6209056833 11.6790434720
H 1.6007131000 -6.7226741929 10.5850828598
H -0.2502417118 -7.6131868376 16.8775901796
H 1.6710219891 -10.8869067404 19.0062303208
H -2.1601563683 -4.0528498017 14.7153758319
H -1.3306462719 -3.2175241542 13.3926766854
H -2.5482721447 -4.4413627877 13.0325550720
O 0.1056166639 -10.2568112697 20.9919965561
H 0.1036881574 -9.7641058889 20.1124212230
O 0.9193910318 -11.3905207345 20.6369306047
H 0.2524953842 -12.0904951271 20.5393223575
$end
$rem
METHOD = CAM-B3LYP
BASIS = 6-31+G*
SYMMETRY = OFF
SYM_IGNORE = TRUE
UNRESTRICTED = TRUE
SCF_ALGORITHM = RCA_DIIS
SCF_CONVERGENCE = 8
MAX_SCF_CYCLES = 200
THRESH = 14
CDFTCI = TRUE
CDFTCI_PRINT = 2
CDFT_THRESH = 7
DFT_D = D3_ZERO
SOLVENT_METHOD = PCM
MEM_TOTAL = 54000
MEM_STATIC = 8000
$end
$cdft
1.0
1.0 1 67
1.0
1.0 1 67 S
--------------
0.0
1.0 1 67
0.0
1.0 1 67 S
$end
$pcm
THEORY CPCM
$end
$solvent
Dielectric 78.39
$end
However, there is SCF convergence issue. Considering the explanations for CDFT in Q-Chem manual,
more dense grid (SG-2) was tested too but it provided a similar tendency. Could you give me an advice to treat this issue? Thank you for your kind comments in advance.
Thank you for your kind comment. Following your guidance, I changed xc_grid from SG-1 to EML. However, still the SCF weren’t converged. I don’t understand why the numerical integral of electron density does not match with the number of electrons continuously even though applyting EML grid. Also, why are the values of electronic energies weird? (-2300 a.u. vs -49000 a.u.)
Are there any options that I can test?
$molecule
-1 2
C 1.4416816720 0.7959958748 0.9165782125
C 0.6549513616 1.8456224180 1.3697433690
C 0.1341679657 1.7940162441 2.6631639552
C 0.4119846469 0.6782839387 3.4814762044
C 1.2086647023 -0.3761940141 3.0377320825
C 1.7153419288 -0.3010270752 1.7472391229
C -0.6924786274 2.6895146583 3.4464287904
C -0.8762689308 2.0760147127 4.7038575600
N -0.2031463668 0.8575011938 4.7172065639
C -1.2891090917 3.9243729256 3.1890846174
C -2.0564332964 4.5224355706 4.1788598943
C -2.2365005424 3.8930420109 5.4198920829
C -1.6533845672 2.6647764812 5.7003719753
C -0.1588717542 -0.0491043926 5.8059047177
C 0.3667305528 0.3543751748 7.0307890509
C 0.3848923596 -0.5290871883 8.1016500173
C -0.0969277636 -1.8365777473 7.9710391034
C -0.6193634645 -2.2274383480 6.7325087936
C -0.6552276424 -1.3431320088 5.6632585179
C -0.0353703410 -2.7679446845 9.1182257020
C 1.0283275259 -2.7861136251 9.9831059860
C 1.1016267975 -3.6423816957 11.1198744980
C 0.1179681033 -4.5356501069 11.4548256660
C -1.0080185665 -4.5684801908 10.5648343461
C -1.0895513327 -3.6959505431 9.4122252586
N -2.0636967070 -5.3716819444 10.6845035762
S -3.0672505166 -5.0322399595 9.4516760500
N -2.2107630148 -3.8616392636 8.7109777794
C 0.2102544961 -5.4225993900 12.6366297039
C -0.6718632593 -5.2548180123 13.7301313944
C -0.5394923880 -6.0665398452 14.8382662684
C 0.4396511267 -7.0933270179 14.9360671452
C 1.2964679008 -7.2440128514 13.8144336398
C 1.1966591224 -6.4310848096 12.6967110554
C 2.1367802728 -6.6758256140 11.5390638942
C 0.4830603186 -7.8698185908 16.1192135429
C 1.3227886110 -8.9489107495 16.5138285945
C 2.3625975607 -9.4904527738 15.7185242581
C 1.1115761132 -9.5319815187 17.7955764763
N 3.2176157368 -9.9310025493 15.0614076432
O 0.2374556059 -9.1614716258 18.6116568436
O 1.9333940106 -10.5597952218 18.1186278392
C -1.7336569518 -4.1834120317 13.7167745269
H 1.8518094661 0.8229330935 -0.0880101531
H 0.4484479143 2.6967777839 0.7272938573
H 1.4264190774 -1.2239285061 3.6783721711
H 2.3377557245 -1.1092429191 1.3751021418
H -1.1577954331 4.4085470552 2.2255553424
H -2.5262621554 5.4830481819 3.9926425011
H -2.8465858051 4.3741717276 6.1784826548
H -1.8013979354 2.1791674114 6.6587975738
H 0.7531961823 1.3625414871 7.1411521737
H 0.7667649480 -0.1926444998 9.0603080989
H -1.0168865001 -3.2273831232 6.6120378516
H -1.0790511223 -1.6498884911 4.7122652152
H 1.8666149533 -2.1213899813 9.7965951088
H 1.9783961321 -3.5716220707 11.7563479245
H -1.2086337824 -5.9155165122 15.6828566425
H 2.0519497475 -8.0191887715 13.8199459345
H 2.8890136909 -5.8856225035 11.4407666578
H 2.6679217399 -7.6209056833 11.6790434720
H 1.6007131000 -6.7226741929 10.5850828598
H -0.2502417118 -7.6131868376 16.8775901796
H 1.6710219891 -10.8869067404 19.0062303208
H -2.1601563683 -4.0528498017 14.7153758319
H -1.3306462719 -3.2175241542 13.3926766854
H -2.5482721447 -4.4413627877 13.0325550720
O 0.1056166639 -10.2568112697 20.9919965561
H 0.1036881574 -9.7641058889 20.1124212230
O 0.9193910318 -11.3905207345 20.6369306047
H 0.2524953842 -12.0904951271 20.5393223575
$end
$rem
METHOD = CAM-B3LYP
BASIS = 6-31+G*
SYMMETRY = OFF
SYM_IGNORE = TRUE
UNRESTRICTED = TRUE
SCF_ALGORITHM = RCA_DIIS
SCF_CONVERGENCE = 8
MAX_SCF_CYCLES = 200
XC_GRID = 000099000590
THRESH = 14
CDFTCI = TRUE
CDFTCI_PRINT = 2
CDFT_THRESH = 7
DFT_D = D3_ZERO
SOLVENT_METHOD = PCM
MEM_TOTAL = 54000
MEM_STATIC = 8000
$end
$cdft
1.0
1.0 1 67
1.0
1.0 1 67 S
--------------
0.0
1.0 1 67
0.0
1.0 1 67 S
$end
$pcm
THEORY CPCM
$end
$solvent
Dielectric 78.39
$end
-------------------------------------------------------
OpenMP Integral computing Module
-------------------------------------------------------
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 318.000681581147
Relative error = -0.3132659620 %
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 318.000681581147
Relative error = -0.3132659620 %
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -2317.9680210404 3.99E-02
2 -2304.1561941905 4.10E-03
3 -2304.1624490674 4.05E-03
4 -2304.1684526368 3.99E-03
5 -2304.1742212270 3.94E-03
6 -2304.1797697529 3.89E-03
7 -2304.1851118680 3.85E-03
8 -2304.1902600966 3.80E-03
9 -2304.1952259395 3.75E-03
10 -2304.2000199943 3.71E-03
11 -2304.2046520236 3.67E-03
12 -2304.2091310531 3.63E-03
13 -2304.2134654247 3.59E-03
14 -2304.2176628811 3.55E-03
15 -2304.2217305924 3.51E-03
16 -2304.2256752274 3.47E-03
17 -2304.2295029973 3.44E-03
18 -2304.2332196797 3.40E-03
19 -2304.2368306761 3.37E-03
20 -2304.2403410203 3.34E-03
21 -2304.2437554364 3.30E-03
22 -2304.2470783289 3.27E-03
23 -2304.2503138411 3.24E-03
24 -2304.2534658573 3.21E-03
25 -2304.2565380214 3.18E-03
26 -2304.2595337684 3.15E-03
27 -2304.2624563264 3.13E-03
28 -2304.2653087420 3.10E-03
29 -2304.2680938820 3.07E-03
30 -2304.2708144565 3.05E-03
31 -2304.2734730294 3.02E-03
32 -2304.2760720165 3.00E-03
33 -2304.2786137127 2.97E-03
34 -2304.2811002884 2.95E-03
35 -2304.2835337991 2.92E-03
36 -2304.2859161981 2.90E-03
37 -2304.2882493399 2.88E-03
38 -2304.2905349847 2.86E-03
39 -2304.2927748064 2.83E-03
40 -2304.2949703999 2.81E-03
41 -2304.2971232800 2.79E-03
42 -2304.2992348968 2.77E-03
43 -2304.3013066287 2.75E-03
44 -2304.3033397921 2.73E-03
45 -2304.3053356459 2.71E-03
46 -2304.3072953991 2.69E-03
47 -2304.3092202075 2.67E-03
48 -2304.3111112044 2.66E-03
49 -2304.3129694911 2.64E-03
50 -2304.3147962820 2.62E-03 Done RCA. Switching to DIIS
51 -2280.6577891379 3.20E-03
52 -39105.2098546175 6.46E-01
53 -39437.1158390114 6.27E-01
54 -39601.1393178956 6.15E-01
55 -39848.8326105267 5.99E-01
56 -39865.9661519029 5.97E-01
57 -39758.1989101743 6.06E-01
58 -39827.6871011966 6.00E-01
59 -39780.9448911583 6.04E-01
60 -39747.9181483860 6.07E-01
61 -39769.2453177529 6.06E-01
62 -39769.4448227910 6.06E-01
63 -39765.6409406685 6.06E-01
64 -39746.1797133581 6.07E-01
65 -39792.1852293364 6.03E-01
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.148251209729
Relative error = 0.0464737335 %
66 -48473.3535779244 2.79E-01
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.131250876890
Relative error = 0.0411444755 %
67 -47661.0532736629 1.55E-01
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.118370941807
Relative error = 0.0371068783 %
68 -45090.8835301704 1.20E-01
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.123190597514
Relative error = 0.0386177422 %
69 -45707.3412194603 1.14E-01
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135769280505
Relative error = 0.0425609030 %
70 -47527.2115094828 8.17E-02
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.126154055643
Relative error = 0.0395467259 %
71 -48197.4423698589 8.26E-02
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.134312265858
Relative error = 0.0421041586 %
72 -48221.1342843927 6.20E-02
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135907855527
Relative error = 0.0426043434 %
73 -49086.7378977342 3.72E-02
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.134652986544
Relative error = 0.0422109676 %
74 -48599.8998725017 4.20E-02
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135522665188
Relative error = 0.0424835941 %
75 -49031.2095486528 3.17E-02
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135951453093
Relative error = 0.0426180104 %
76 -49046.0108240354 2.74E-02
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135746159340
Relative error = 0.0425536550 %
77 -49204.1910655638 1.95E-02
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135735686253
Relative error = 0.0425503719 %
78 -49086.3940697353 1.78E-02
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135758706039
Relative error = 0.0425575881 %
79 -49190.4798396066 1.47E-02
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135668804706
Relative error = 0.0425294059 %
80 -49223.7985118391 8.86E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135842875715
Relative error = 0.0425839736 %
81 -49180.4783522589 1.15E-02
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135822984642
Relative error = 0.0425777381 %
82 -49203.6686748292 8.30E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135772027499
Relative error = 0.0425617641 %
83 -49205.8004385307 4.33E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135694055261
Relative error = 0.0425373214 %
84 -49237.0203741390 7.02E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135703452600
Relative error = 0.0425402673 %
85 -49230.5522689908 5.31E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135700379500
Relative error = 0.0425393039 %
86 -49239.6625049256 5.37E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135722500602
Relative error = 0.0425462384 %
87 -49233.8897920537 4.70E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135722466598
Relative error = 0.0425462278 %
88 -49234.5856434475 4.32E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135720889401
Relative error = 0.0425457334 %
89 -49234.7848441712 4.21E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135736406715
Relative error = 0.0425505977 %
90 -49234.0839465908 4.24E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135725964158
Relative error = 0.0425473242 %
91 -49234.0516534426 4.20E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135720960892
Relative error = 0.0425457558 %
92 -49233.8524129959 4.13E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135724700583
Relative error = 0.0425469281 %
93 -49237.5911469919 3.34E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135734543255
Relative error = 0.0425500136 %
94 -49235.1079194872 3.06E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135737110424
Relative error = 0.0425508183 %
95 -49235.8537686545 2.79E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135753478329
Relative error = 0.0425559493 %
96 -49235.2640667474 1.81E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135778140263
Relative error = 0.0425636803 %
97 -49233.8596283333 1.70E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135746777858
Relative error = 0.0425538489 %
98 -49233.9238364794 1.34E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135789281753
Relative error = 0.0425671730 %
99 -49219.5834632337 2.26E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135753002781
Relative error = 0.0425558002 %
100 -49224.2319885389 1.37E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135755121988
Relative error = 0.0425564646 %
101 -49224.0703445880 1.17E-03
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135741968121
Relative error = 0.0425523411 %
102 -49225.4620266077 8.64E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135728857078
Relative error = 0.0425482311 %
103 -49230.3062525210 4.19E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135726473019
Relative error = 0.0425474837 %
104 -49229.9372187726 2.49E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135724770610
Relative error = 0.0425469500 %
105 -49232.5045289862 4.11E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135725118531
Relative error = 0.0425470591 %
106 -49232.5139180108 3.84E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135723205751
Relative error = 0.0425464595 %
107 -49232.4883964306 3.63E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135721142927
Relative error = 0.0425458128 %
108 -49232.4747556600 3.14E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135711066155
Relative error = 0.0425426540 %
109 -49232.3905579545 1.76E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135703468423
Relative error = 0.0425402722 %
110 -49232.2633174871 6.56E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135703336696
Relative error = 0.0425402309 %
111 -49232.2687610233 4.93E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135703945695
Relative error = 0.0425404218 %
112 -49232.2655275276 5.53E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135704310500
Relative error = 0.0425405362 %
113 -49232.2526283722 5.48E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135703525120
Relative error = 0.0425402900 %
114 -49232.2439709793 5.21E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135703553716
Relative error = 0.0425402990 %
115 -49232.2461026469 5.33E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135703577741
Relative error = 0.0425403065 %
116 -49232.2571803957 5.07E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135703186770
Relative error = 0.0425401839 %
117 -49232.2733147341 5.11E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135702800427
Relative error = 0.0425400628 %
118 -49232.2215667346 4.00E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135703554902
Relative error = 0.0425402993 %
119 -49232.2275820622 5.47E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135702954136
Relative error = 0.0425401110 %
120 -49224.6542286457 3.63E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135702846370
Relative error = 0.0425400772 %
121 -49224.6549277568 3.63E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135703032829
Relative error = 0.0425401357 %
122 -49224.6585597861 3.61E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135702994011
Relative error = 0.0425401235 %
123 -49224.6520971641 3.59E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135703421677
Relative error = 0.0425402576 %
124 -49224.6542377648 3.53E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135703177200
Relative error = 0.0425401809 %
125 -49224.6525592292 3.53E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135703194309
Relative error = 0.0425401863 %
126 -49224.6510168318 3.49E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135702602697
Relative error = 0.0425400008 %
127 -49224.6514545770 3.50E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135702544653
Relative error = 0.0425399826 %
128 -49224.6449926115 3.56E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135701574024
Relative error = 0.0425396784 %
129 -49224.6218986440 3.81E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135700328116
Relative error = 0.0425392878 %
130 -49224.6093479154 4.03E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135699919017
Relative error = 0.0425391596 %
131 -49224.5997454371 4.12E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135700037963
Relative error = 0.0425391969 %
132 -49224.6120611474 3.98E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135700906082
Relative error = 0.0425394690 %
133 -49224.6288393204 3.86E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135700402450
Relative error = 0.0425393111 %
134 -49224.6149895791 4.00E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135710155644
Relative error = 0.0425423685 %
135 -49228.6311208378 5.95E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135710430524
Relative error = 0.0425424547 %
136 -49228.6490920450 5.71E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135710496477
Relative error = 0.0425424754 %
137 -49228.6503369674 5.65E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135710291983
Relative error = 0.0425424113 %
138 -49228.6440152741 5.59E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135710575116
Relative error = 0.0425425000 %
139 -49228.6325241686 5.47E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135710608838
Relative error = 0.0425425106 %
140 -49228.6270543175 5.50E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135710618959
Relative error = 0.0425425138 %
141 -49228.6482189941 5.57E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135710445959
Relative error = 0.0425424595 %
142 -49228.6396093691 5.49E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135710194502
Relative error = 0.0425423807 %
143 -49228.6294824351 5.45E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135710760294
Relative error = 0.0425425581 %
144 -49228.5117254563 6.09E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135713962705
Relative error = 0.0425435620 %
145 -49228.4539332335 6.25E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135728253468
Relative error = 0.0425480418 %
146 -49228.5616639034 6.44E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135730504679
Relative error = 0.0425487475 %
147 -49228.6566521564 3.73E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135724899914
Relative error = 0.0425469906 %
148 -49228.5226039351 3.32E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135718449658
Relative error = 0.0425449685 %
149 -49228.6193863407 1.36E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135724387634
Relative error = 0.0425468300 %
150 -49223.6202790140 4.14E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135724452452
Relative error = 0.0425468503 %
151 -49223.6210400655 4.09E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135724997865
Relative error = 0.0425470213 %
152 -49223.6205528846 3.96E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135716375066
Relative error = 0.0425443182 %
153 -49223.5783238988 5.37E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135720737843
Relative error = 0.0425456858 %
154 -49223.5972782448 4.59E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135721469139
Relative error = 0.0425459151 %
155 -49223.6062361925 4.45E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135715898476
Relative error = 0.0425441688 %
156 -49223.5269546273 5.31E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135716279327
Relative error = 0.0425442882 %
157 -49223.5265821189 5.24E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135721298372
Relative error = 0.0425458616 %
158 -49223.6780279724 8.83E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135727059045
Relative error = 0.0425476674 %
159 -49223.6343384963 6.43E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135733904456
Relative error = 0.0425498133 %
160 -49223.7894800127 6.40E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135741464343
Relative error = 0.0425521832 %
161 -49223.6518755830 1.14E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135743225484
Relative error = 0.0425527353 %
162 -49223.6727843237 9.95E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135743379884
Relative error = 0.0425527837 %
163 -49223.6766127301 9.67E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135744029155
Relative error = 0.0425529872 %
164 -49223.6925562627 9.71E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135744535450
Relative error = 0.0425531459 %
165 -49228.7560519025 3.62E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135744248165
Relative error = 0.0425530559 %
166 -49228.7562115491 3.61E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135743455177
Relative error = 0.0425528073 %
167 -49228.7571672476 3.51E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135735070619
Relative error = 0.0425501789 %
168 -49228.7700433999 2.26E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135723267724
Relative error = 0.0425464789 %
169 -49228.7748653572 1.81E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135721083057
Relative error = 0.0425457941 %
170 -49228.7740370442 8.53E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135718648816
Relative error = 0.0425450310 %
171 -49228.7751235421 5.28E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135719455579
Relative error = 0.0425452839 %
172 -49228.7747533439 3.83E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135719653778
Relative error = 0.0425453460 %
173 -49228.7752803892 3.10E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135719883600
Relative error = 0.0425454181 %
174 -49228.7791276797 2.17E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135720003011
Relative error = 0.0425454555 %
175 -49228.7796101613 1.54E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135720224026
Relative error = 0.0425455248 %
176 -49228.7879410927 1.19E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135720255236
Relative error = 0.0425455346 %
177 -49228.7884328689 1.02E-05
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135720276080
Relative error = 0.0425455411 %
178 -49228.7977605652 9.45E-06
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135720327680
Relative error = 0.0425455573 %
179 -49228.8023529737 8.49E-06
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135720614769
Relative error = 0.0425456473 %
180 -49223.2872791270 4.88E-04
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.135720793879
Relative error = 0.0425457034 %
First, there’s no guarantee that CDFT will converge. When I look at the SCF cycles, however, it seems pretty clear that the trouble starts when it switches from RCA to DIIS. Therefore, I might try different choices for SCF_ALGORITHM. You might also try a basis set like 6-31G* first (as diffuse functions sometimes cause convergence problems), and consider choosing a different guess (maybe FRAGMO) or using basis-set projection (BASIS2).