Hi,
I encountered some error and could you please provide some advice how can I solve this problem. Thank you!
I submitted this input to calculate frequency of excited group state and encountered some error:
here is my input:
$molecule
0 1
C -1.5259467129 1.0059539178 0.6551001428
N -2.8701983263 1.0957563236 0.6641567512
C -3.4475791071 -0.1059994742 0.2926801401
C -2.7482592971 -1.2513683597 -0.0815608481
N -1.4200416758 -1.3180396547 -0.0861305039
C -0.7867069154 -0.1361602423 0.3268880216
N 4.8042897450 -0.0089338818 0.0957678788
C 5.7035350110 0.3320615699 1.1175084503
C 5.5437268325 -0.3223175655 -1.0532905683
N -4.8894992338 -0.0946666737 0.2481825639
C -7.5792462896 0.8642364198 -2.7868281047
C -7.9848034918 0.5029819885 -1.4696237359
C -7.0367972548 0.1959674433 -0.5101394773
C -5.6568509872 0.2482417167 -0.8527097126
C -5.2210136202 0.5994003641 -2.1335310913
C -6.2044381491 0.9033371552 -3.0850188438
C -7.0861688880 -0.2028340699 0.9052376788
C -8.1001889694 -0.4180351260 1.8209773847
C -7.7875504320 -0.7963088592 3.1585663830
C -6.4361066298 -0.9452985523 3.5220996911
C -5.3874072170 -0.7353713443 2.6159365824
C -5.7324065414 -0.3644911805 1.3131642896
C -8.6571710446 1.2014387407 -3.8282767459
C -8.9372089517 -1.0242833752 4.1513439238
C -9.5992850950 -0.0134106772 -3.9991261246
C -9.4713204411 2.4195728567 -3.3321123161
C -8.0597721186 1.5465796659 -5.2037250002
C -9.7673893227 0.2753430718 4.2712414722
C -9.8388268264 -2.1668300535 3.6272001774
C -8.4352908320 -1.4086963604 5.5543602101
C 5.4631310839 0.7141435484 2.4411982350
C 6.5679829217 0.9635216319 3.2602541119
C 7.9027808866 0.8488443325 2.8080783331
C 8.1135623718 0.4678634186 1.4740935043
C 7.0287721344 0.2077759756 0.6281470087
C 6.9275567714 -0.2034220074 -0.7623399379
C 7.8750523295 -0.4525297630 -1.7619784437
C 7.4721025823 -0.8086771905 -3.0586687892
C 6.0859969785 -0.8978863903 -3.3183855624
C 5.1142793369 -0.6607823567 -2.3414304413
C 8.5369514091 -1.0774129228 -4.1402107665
C 9.4069892808 0.1853948416 -4.3330046745
C 9.4362246195 -2.2534798346 -3.6968156399
C 7.9147445164 -1.4392091326 -5.5008006859
C 9.1138465546 1.1287580029 3.7186153659
C 9.9998863456 -0.1346676341 3.8007571543
C 9.9400777800 2.2950569118 3.1310208804
C 8.6970543217 1.5125152521 5.1501334229
C 2.6561536599 -1.1406835609 -0.2916432843
N 1.3211395548 -1.1809626357 -0.2583235195
C 0.6814374783 -0.1309047683 0.3169569934
C 1.4538875269 0.8917278390 0.9281357262
N 2.7841823964 0.9508194953 0.8583608120
C 3.3926517148 -0.0582120971 0.2112667535
H -1.0103544356 1.9397184256 0.9122299101
H -3.2935960209 -2.1538189963 -0.3943998141
H -9.0491820985 0.4704222632 -1.2196630160
H -4.1564672793 0.6333906056 -2.3706030792
H -5.8774845528 1.1782559323 -4.0885137760
H -9.1448020340 -0.2942392045 1.5217627162
H -6.1814208285 -1.2332497669 4.5428729017
H -4.3413627334 -0.8498223436 2.9042813311
H -10.1110105971 -0.2783414943 -3.0596044927
H -9.0433572278 -0.9000631520 -4.3462370072
H -10.3752543993 0.2188958166 -4.7474783993
H -9.9638017168 2.2226234768 -2.3660467744
H -10.2585749955 2.6683257966 -4.0636312601
H -8.8252225985 3.3044412715 -3.2101927231
H -7.4795616978 0.7079349176 -5.6233221078
H -7.4099910880 2.4363857816 -5.1595776160
H -8.8760453596 1.7691945622 -5.9099369232
H -10.2083177844 0.5767476163 3.3072176400
H -9.1465713844 1.1096994688 4.6371567095
H -10.5958844173 0.1265853857 4.9838963086
H -10.2677269686 -1.9357815170 2.6385420061
H -10.6777977768 -2.3330776032 4.3237221053
H -9.2735639917 -3.1094048850 3.5405585953
H -7.8079879279 -0.6178699492 5.9983316089
H -7.8588273270 -2.3487372560 5.5424080834
H -9.2976014689 -1.5612095625 6.2236001432
H 4.4454718361 0.8371832709 2.8145748625
H 6.3732747216 1.2648854128 4.2921718326
H 9.1310783080 0.3670948476 1.0821084666
H 8.9395442899 -0.3581673513 -1.5222900393
H 5.7398134197 -1.1589896663 -4.3208281634
H 4.0530315650 -0.7295866505 -2.5920669864
H 9.9189633178 0.4738852803 -3.4007253653
H 8.7904584783 1.0405867883 -4.6569394003
H 10.1795669008 0.0066227010 -5.1013391196
H 9.9376153366 -2.0433018425 -2.7382054416
H 10.2182234708 -2.4466520012 -4.4521542978
H 8.8435945466 -3.1749778225 -3.5707916790
H 7.2809518322 -0.6252606933 -5.8912891050
H 7.3049055518 -2.3563965725 -5.4415652208
H 8.7162854739 -1.6197942497 -6.2370131864
H 10.3740610107 -0.4350923221 2.8085554880
H 9.4335806524 -0.9843014605 4.2175237759
H 10.8751616099 0.0473777455 4.4488869636
H 10.3066107356 2.0624928812 2.1178801476
H 10.8181010179 2.5086651246 3.7662956967
H 9.3315012388 3.2124424185 3.0656346986
H 8.1212171294 0.7080233235 5.6379827919
H 8.0894456625 2.4329769074 5.1669053666
H 9.5962724883 1.6972413800 5.7620437150
H 3.1682442237 -2.0092903461 -0.7231807398
H 0.9775714709 1.6899528155 1.5079860428
$end
$rem
JOBTYPE freq
CIS_N_ROOTS 1
CIS_SINGLETS true
CIS_STATE_DERIV 1 Lowest TDDFT state
BASIS 6-31G*
MEM_TOTAL 192000
!CPSCF_NSEG 3
exchange general
omega 170
lrc_dft true
SET_ITER 100
$end
$xc_functional
x wpbe 1.0
c pbe 1.0
$end
And here is where I stuck:
Calculating MO derivatives via CPSCF
CPSCF will be done in 2 segments to save memory.
1 0 159 0.110067 0.001099
2 0 159 0.032920 0.000445
3 0 159 0.005145 0.000065
4 0 159 0.000823 0.000011
5 0 159 0.000111 0.000001
6 257 64 0.000008 0.000000 Collapsing Subspace
7 137 22 0.000003 0.000000
8 137 22 0.000003 0.000000
9 137 22 0.000003 0.000000
10 137 22 0.000003 0.000000
11 137 22 0.000003 0.000000
12 137 22 0.000003 0.000000
13 137 22 0.000003 0.000000
14 137 22 0.000003 0.000000
15 137 22 0.000003 0.000000
16 138 21 0.000002 0.000000
17 138 21 0.000002 0.000000
18 138 21 0.000002 0.000000
19 138 21 0.000002 0.000000
20 138 21 0.000002 0.000000
21 139 20 0.000002 0.000000
22 139 20 0.000002 0.000000
23 139 20 0.000002 0.000000
24 139 20 0.000002 0.000000
25 139 20 0.000002 0.000000
26 139 20 0.000002 0.000000
27 139 20 0.000002 0.000000
28 139 20 0.000002 0.000000
29 139 20 0.000002 0.000000
30 139 20 0.000002 0.000000
31 139 20 0.000002 0.000000
32 139 20 0.000002 0.000000
33 139 20 0.000002 0.000000
34 139 20 0.000002 0.000000
35 140 19 0.000002 0.000000
36 140 19 0.000002 0.000000
37 140 19 0.000002 0.000000
38 140 19 0.000002 0.000000
39 140 19 0.000002 0.000000
40 140 19 0.000002 0.000000
41 140 19 0.000002 0.000000
42 302 19 0.000002 0.000000 Collapsing Subspace
43 140 19 0.000002 0.000000
44 140 19 0.000002 0.000000
45 140 19 0.000002 0.000000
46 140 19 0.000002 0.000000
47 140 19 0.000002 0.000000
48 140 19 0.000002 0.000000
49 140 19 0.000002 0.000000
50 140 19 0.000002 0.000000
51 140 19 0.000002 0.000000
52 140 19 0.000002 0.000000
53 140 19 0.000002 0.000000
54 140 19 0.000002 0.000000
55 140 19 0.000002 0.000000
56 140 19 0.000002 0.000000
57 140 19 0.000002 0.000000
58 140 19 0.000002 0.000000
59 140 19 0.000002 0.000000
60 140 19 0.000002 0.000000
61 140 19 0.000002 0.000000
62 140 19 0.000002 0.000000
63 140 19 0.000002 0.000000
64 140 19 0.000002 0.000000
65 140 19 0.000002 0.000000
66 140 19 0.000002 0.000000
67 140 19 0.000002 0.000000
68 140 19 0.000002 0.000000
69 140 19 0.000002 0.000000
70 140 19 0.000002 0.000000
71 140 19 0.000002 0.000000
72 140 19 0.000002 0.000000
73 140 19 0.000002 0.000000
74 140 19 0.000002 0.000000
75 140 19 0.000002 0.000000
76 140 19 0.000002 0.000000
77 140 19 0.000002 0.000000
78 140 19 0.000002 0.000000
79 140 19 0.000002 0.000000
80 140 19 0.000002 0.000000
81 140 19 0.000002 0.000000
82 140 19 0.000002 0.000000
83 302 19 0.000002 0.000000 Collapsing Subspace
84 140 19 0.000002 0.000000
85 94 65 0.000051 0.000005
86 140 19 0.000002 0.000000
87 87 72 0.000074 0.000007
88 140 19 0.000002 0.000000
89 89 70 0.000042 0.000004
90 103 56 0.000041 0.000007
91 94 65 0.000058 0.000006
92 87 72 0.000074 0.000007
93 98 61 0.000084 0.000012
94 94 65 0.000058 0.000006
95 102 57 0.000036 0.000005
96 99 60 0.000036 0.000004
97 105 54 0.000027 0.000004
98 260 61 0.000045 0.000006 Collapsing Subspace
99 91 68 0.000046 0.000006
100 90 69 0.000054 0.000006