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请问下大家，分子优化加频率分析时，不收敛，而且还没有检查点.chk文件，应该怎么做？
输入输出文件和结构图如下：
1、输入文件：%chk=5.chk
%mem=1GB
%nprocshared=6
# opt freq b3lyp def2svp
Title Card Required
3 1
C 5.59621100 4.16769700 -0.65045700
C 4.52953600 5.04293400 -0.59848500
C 3.19350600 4.58830900 -0.55107200
C 2.06499200 5.50744100 -0.52502700
C 0.74164000 4.98791600 -0.50369800
C -0.37780800 5.88343400 -0.50697300
C -1.70648100 5.37306200 -0.50624200
C -2.82413800 6.28305100 -0.52892500
C 2.45719100 -7.60700700 -0.79350200
C -4.11973400 5.76948500 -0.54550300
C 1.18195900 -8.09022100 -0.76392700
C 0.05361200 -7.20517400 -0.69389200
C -1.27124600 -7.68967600 -0.67656400
C -2.34805900 -6.82394200 -0.62694400
C 6.53806200 1.83892700 -0.73710300
C 5.41268700 2.76910100 -0.65817600
C 4.07943700 2.27062300 -0.59838600
C 2.96826000 3.18073900 -0.54590600
C 1.62635600 2.66998000 -0.50670800
C 0.51652200 3.57180000 -0.49152600
C -0.81295100 3.06247200 -0.47997900
C -1.93000300 3.96586100 -0.49379200
C -3.25238000 3.45867100 -0.50887100
C -4.36685300 4.37447300 -0.53920700
C 8.94691000 1.36869200 -0.90120100
C -5.67306700 3.85942100 -0.57094300
C 7.87569600 2.27068100 -0.81430300
C 7.38165700 -0.48915900 -0.83766500
C -7.23619500 1.96680300 -0.61745100
C 6.28125100 0.43799200 -0.74799200
C 4.94265200 -0.05787200 -0.67939100
C 3.84023500 0.85426300 -0.60381800
C 2.51184000 0.35134200 -0.54944500
C 1.39625200 1.26170400 -0.50250300
C 0.06209800 0.75023200 -0.48658600
C -1.04560200 1.65545300 -0.47663500
C -2.38213800 1.14552500 -0.48630700
C -3.48722100 2.05236800 -0.50668400
C -4.81364500 1.54817400 -0.53952500
C 8.71161200 0.00536100 -0.91346600
C -5.92392800 2.47191400 -0.57379300
C -6.39431300 -0.34371900 -0.59211900
C 7.12206000 -1.87113000 -0.85505100
C -7.49626000 0.58501500 -0.62790900
C 5.81163400 -2.37883300 -0.78780300
C -8.82855200 0.09328400 -0.67804800
C 4.70281700 -1.45640400 -0.69846600
C 3.37741600 -1.96142200 -0.64381000
C 2.27408200 -1.05498600 -0.56973500
C 0.93569400 -1.56568800 -0.53688700
C -0.17299900 -0.66141400 -0.49892400
C -1.50554300 -1.17240100 -0.49191100
C -2.62134400 -0.26195500 -0.49709800
C -3.95113300 -0.76420000 -0.52611100
C -5.05416200 0.14990700 -0.54957200
C -5.52569500 -2.67649600 -0.57810300
C -6.65175500 -1.74431200 -0.60670800
C -7.99151800 -2.17325400 -0.65686500
C 5.56009600 -3.76567400 -0.81429800
C -9.06462000 -1.26977500 -0.69219200
C 4.25469200 -4.28272600 -0.75939300
C 3.14178200 -3.36831800 -0.67565900
C 1.81959200 -3.87707600 -0.63538500
C 0.70221100 -2.97455400 -0.56947000
C -0.62840800 -3.48284700 -0.55207800
C -1.73716800 -2.58015200 -0.51550100
C -3.07924400 -3.09028200 -0.53472800
C -4.19082900 -2.17959400 -0.54255500
C -4.64264700 -4.95072100 -0.58811000
C -5.71009100 -4.07461900 -0.59444700
C 2.23454900 6.91454900 -0.53434200
C 1.15723800 7.78083900 -0.53255800
C -0.16759900 7.29582000 -0.52352100
C -1.29681000 8.18231000 -0.53814000
C 4.00567600 -5.67679000 -0.79354700
C -2.57231700 7.69924000 -0.54224100
C 2.71069300 -6.19162600 -0.75224800
C 1.59424000 -5.28374700 -0.67451800
C 0.26521100 -5.79364400 -0.64903700
C -0.85374000 -4.89848700 -0.59167800
C -2.17783500 -5.41755700 -0.58867300
C -3.30574100 -4.49735600 -0.56479100
V 0.34765600 -0.29444200 3.82305700
O 2.06164300 -0.48944900 5.09288100
O 0.96476200 -1.92237100 2.59159300
O -0.16233700 1.38461300 5.08094200
O -1.37092700 -0.11001500 2.58036600
O -0.65153100 -1.81230800 4.97612100
O 1.26870200 1.26230400 2.66279500
H 2.55057000 -1.29160000 5.33185700
H 2.34379300 0.20167600 5.71269600
H 1.19034500 -1.85004800 1.64307700
H 0.88280100 -2.86870500 2.78307900
H -0.10560500 2.29137500 4.73901000
H -0.80368100 1.40911200 5.80738400
H -1.52126000 -0.77271200 1.87875000
H -1.66372600 0.72545500 2.17938500
H -0.63501900 -1.93398200 5.93824200
H -1.37544900 -2.37050600 4.65176000
H 2.08123900 1.72969300 2.90845900
H 1.23768500 1.28850200 1.68426500
H -4.96883900 6.45709200 -0.57051200
H -6.51868700 4.55155300 -0.60053800
H -8.07610300 2.66572400 -0.64849700
H -9.65899700 0.80236300 -0.70861500
H -3.42437500 8.38247900 -0.56064100
H 3.30774400 -8.28962100 -0.85495200
H 9.54112100 -0.70180800 -0.98544000
H 7.96087100 -2.56813600 -0.92833300
H 6.40410800 -4.45654800 -0.88632100
H 4.85315600 -6.36354100 -0.86094100
H 4.74558700 6.11016600 -0.60559100
H 3.23531300 7.34416200 -0.54997400
H 1.32993800 8.85939600 -0.54585100
H -1.11411800 9.25923600 -0.55258600
H 6.59935700 4.58968900 -0.69449800
H 9.96757500 1.75152400 -0.96317000
H 8.10803100 3.33528600 -0.81319300
H -8.22461000 -3.23761200 -0.67395600
H -10.08676200 -1.65121900 -0.73418500
H -4.85959500 -6.01752400 -0.61235600
H -6.71422600 -4.49576400 -0.62107600
H 0.99861900 -9.16654100 -0.80064900
H -1.44488600 -8.76762600 -0.71174500
H -3.34900200 -7.25333600 -0.62541800
2、输出文件：
Item Value Threshold Converged?
Maximum Force 0.000770 0.000450 NO
RMS Force 0.000080 0.000300 YES
Maximum Displacement 0.120326 0.001800 NO
RMS Displacement 0.012206 0.001200 NO
Predicted change in Energy=-5.173959D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Stoichiometry C82H36O6V(3+)
Framework group C1[X(C82H36O6V)]
Deg. of freedom 369
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 5.580825 4.109681 -0.737565
2 6 0 4.516648 4.988440 -0.691262
3 6 0 3.179604 4.538326 -0.631969
4 6 0 2.053497 5.461099 -0.610695
5 6 0 0.728779 4.945475 -0.573314
6 6 0 -0.388424 5.843733 -0.577336
7 6 0 -1.718494 5.336833 -0.558868
8 6 0 -2.834207 6.249434 -0.580137
9 6 0 2.410123 -7.657814 -0.722554
10 6 0 -4.131029 5.739153 -0.577969
11 6 0 1.133391 -8.136719 -0.688748
12 6 0 0.007591 -7.247688 -0.629632
13 6 0 -1.318501 -7.728145 -0.607879
14 6 0 -2.392714 -6.858716 -0.566444
15 6 0 6.516303 1.777489 -0.798549
16 6 0 5.393642 2.711698 -0.727605
17 6 0 4.059172 2.217714 -0.657124
18 6 0 2.950954 3.131585 -0.609231
19 6 0 1.607233 2.624427 -0.558107
20 6 0 0.499778 3.530343 -0.544513
21 6 0 -0.830543 3.024631 -0.518256
22 6 0 -1.945547 3.930705 -0.530368
23 6 0 -3.269426 3.426393 -0.528041
24 6 0 -4.381772 4.344914 -0.555363
25 6 0 8.923118 1.298242 -0.963555
26 6 0 -5.689537 3.832909 -0.568301
27 6 0 7.854327 2.204449 -0.885905
28 6 0 7.353236 -0.554366 -0.868628
29 6 0 -7.257912 1.944249 -0.582198
30 6 0 6.255417 0.376906 -0.789174
31 6 0 4.916067 -0.114481 -0.710837
32 6 0 3.815533 0.801586 -0.645997
33 6 0 2.486274 0.303264 -0.583806
34 6 0 1.372929 1.216606 -0.543540
35 6 0 0.038431 0.708744 -0.516037
36 6 0 -1.066522 1.617381 -0.501240
37 6 0 -2.404895 1.110992 -0.492574
38 6 0 -3.507707 2.020863 -0.510299
39 6 0 -4.835585 1.519954 -0.525294
40 6 0 8.684344 -0.064257 -0.955554
41 6 0 -5.943769 2.446306 -0.556135
42 6 0 -6.421200 -0.367915 -0.548687
43 6 0 7.089988 -1.935631 -0.865226
44 6 0 -7.521368 0.563433 -0.579841
45 6 0 5.778599 -2.439113 -0.787285
46 6 0 -8.855485 0.074643 -0.613373
47 6 0 4.672503 -1.512582 -0.708928
48 6 0 3.345937 -2.013582 -0.644208
49 6 0 2.244797 -1.103345 -0.582035
50 6 0 0.905691 -1.610174 -0.539238
51 6 0 -0.200912 -0.701682 -0.511627
52 6 0 -1.534105 -1.209450 -0.490482
53 6 0 -2.646986 -0.296187 -0.489378
54 6 0 -3.978647 -0.794761 -0.502513
55 6 0 -5.079687 0.122260 -0.522161
56 6 0 -5.558532 -2.702948 -0.529051
57 6 0 -6.682327 -1.768049 -0.552364
58 6 0 -8.023439 -2.193695 -0.586366
59 6 0 5.523306 -3.825741 -0.793240
60 6 0 -9.094845 -1.287707 -0.616432
61 6 0 4.217029 -4.338660 -0.728627
62 6 0 3.106409 -3.419979 -0.655285
63 6 0 1.782524 -3.924589 -0.607189
64 6 0 0.667947 -3.018473 -0.550783
65 6 0 -0.663410 -3.522246 -0.528288
66 6 0 -1.769376 -2.615804 -0.498753
67 6 0 -3.112520 -3.122417 -0.503808
68 6 0 -4.221945 -2.209232 -0.508545
69 6 0 -4.681249 -4.979008 -0.531221
70 6 0 -5.746724 -4.100357 -0.535375
71 6 0 2.226402 6.867174 -0.640007
72 6 0 1.151092 7.736389 -0.639809
73 6 0 -0.174693 7.255304 -0.612223
74 6 0 -1.301985 8.144461 -0.625955
75 6 0 3.964144 -5.732554 -0.744729
76 6 0 -2.578630 7.664759 -0.611519
77 6 0 2.667800 -6.242843 -0.697454
78 6 0 1.553680 -5.330801 -0.630620
79 6 0 0.223337 -5.836392 -0.599951
80 6 0 -0.892696 -4.937458 -0.552237
81 6 0 -2.218172 -5.452673 -0.541641
82 6 0 -3.343203 -4.529077 -0.520836
83 23 0 0.511410 -0.062777 3.835334
84 8 0 2.105967 -0.266397 5.269159
85 8 0 1.199864 -1.632050 2.603378
86 8 0 0.024377 1.658207 5.077336
87 8 0 -1.170324 0.180956 2.560841
88 8 0 -0.589877 -1.380400 5.123134
89 8 0 1.511252 1.399289 2.630822
90 1 0 2.587693 -1.050737 5.572918
91 1 0 2.460352 0.483440 5.773224
92 1 0 1.239559 -1.580162 1.625827
93 1 0 1.361772 -2.558936 2.835076
94 1 0 -0.018596 2.545616 4.688279
95 1 0 -0.545567 1.672989 5.861360
96 1 0 -1.522744 -0.538498 2.005841
97 1 0 -1.386919 0.985303 2.056548
98 1 0 -0.349043 -1.629444 6.029623
99 1 0 -1.461127 -1.771114 4.956985
100 1 0 2.439461 1.635010 2.780984
101 1 0 1.375896 1.514134 1.666314
102 1 0 -4.978574 6.428749 -0.600829
103 1 0 -6.533676 4.526959 -0.594831
104 1 0 -8.096277 2.645156 -0.609759
105 1 0 -9.684428 0.785619 -0.639972
106 1 0 -3.429014 8.350106 -0.628806
107 1 0 3.258636 -8.343674 -0.775197
108 1 0 9.511745 -0.774602 -1.019941
109 1 0 7.926862 -2.635754 -0.930526
110 1 0 6.365464 -4.519636 -0.857307
111 1 0 4.809651 -6.422461 -0.803741
112 1 0 4.735541 6.054908 -0.712064
113 1 0 3.227961 7.294098 -0.670816
114 1 0 1.326493 8.814192 -0.668868
115 1 0 -1.116857 9.220678 -0.654687
116 1 0 6.584937 4.528310 -0.791280
117 1 0 9.944509 1.677544 -1.034384
118 1 0 8.089496 3.268356 -0.900704
119 1 0 -8.259182 -3.257583 -0.594485
120 1 0 -10.118243 -1.666958 -0.645608
121 1 0 -4.900997 -6.045398 -0.545464
122 1 0 -6.752071 -4.519169 -0.551152
123 1 0 0.946905 -9.212843 -0.713286
124 1 0 -1.495282 -8.805870 -0.632001
125 1 0 -3.394902 -7.285104 -0.559957
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0248963 0.0223511 0.0136624
Standard basis: def2SVP (5D, 7F)
There are 1536 symmetry adapted cartesian basis functions of A symmetry.
There are 1443 symmetry adapted basis functions of A symmetry.
1443 basis functions, 2533 primitive gaussians, 1536 cartesian basis functions
298 alpha electrons 298 beta electrons
nuclear repulsion energy 15980.1641341879 Hartrees.
NAtoms= 125 NActive= 125 NUniq= 125 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 209628 NPrTT= 802037 LenC2= 137934 LenP2D= 307549.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Number of processors reduced to 5 by ecpmxn.
NBasis= 1443 RedAO= T EigKep= 2.09D-05 NBF= 1443
NBsUse= 1443 1.00D-06 EigRej= -1.00D+00 NBFU= 1443
Initial guess from the checkpoint file: "5.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999999 -0.001145 0.000534 -0.000398 Ang= -0.15 deg.
ExpMin= 2.74D-02 ExpMax= 4.72D+04 ExpMxC= 7.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
3、结构图：
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发表于 Post on 2025-5-15 14:23:45
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发表于 Post on 2025-5-16 06:26:48