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老师好这个是optfre一起算的报错信息（上传太大所以在这里粘贴望见谅） 附件是单独fre计算的报错结果和optfre一起计算的输入文件 由于上传限制删除部分
Entering Link 1 = E:\gaussiansoft\G16W\l1.exe PID= 1708232.
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---------------------------------------------------------------
Cite this work as:
Gaussian 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: EM64W-G16RevA.03 17-Dec-2016
14-May-2026
******************************************
%mem=192GB
%nprocshared=64
Will use up to 64 processors via shared memory.
%chk=D:\LR\HL\pre1\4\TitleCard.chk
---------------------------------------------------------------
# opt freq=noraman b3lyp/6-31g(d) nosymm scf=(xqc,maxcycle=512)
---------------------------------------------------------------
1/18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,7=512,8=3,13=1,38=5/2,8;
6/7=2,8=2,9=2,10=2,28=1/1;
7/30=1/1,2,3,16;
1/18=20,19=15,26=3/3(2);
2/9=110,15=1/2;
99//99;
2/9=110,15=1/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,7=512,8=3,13=1,38=5/2,8;
7/30=1/1,2,3,16;
1/18=20,19=15,26=3/3(-5);
2/9=110,15=1/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
---------
TitleCard
---------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -7.44479 9.14326 0.06237
C -8.10149 10.01428 0.93618
C -8.76948 9.43617 2.02121
N -8.8225 8.12101 2.26111
C -8.19558 7.3132 1.40388
C -7.48042 7.76265 0.28223
C -5.27898 0.13125 -2.72897
C -4.46924 -0.93286 -2.4155
C -5.08829 -2.21648 -2.32499
C -4.29474 -3.37124 -2.09503
C -4.8306 -4.63218 -2.04658
C -6.24837 -4.82393 -2.20945
C -7.00163 -3.6989 -2.57974
C
300 1 0 3.368370 11.121372 0.956070
301 1 0 7.657303 9.518521 2.069340
302 1 0 4.286214 5.283123 -0.058422
303 1 0 7.935501 5.305720 -0.622849
304 1 0 8.141479 1.390040 3.714661
305 1 0 9.350342 2.507193 4.290966
306 1 0 10.185236 0.118050 3.885487
307 1 0 11.133084 1.360295 3.062218
308 1 0 8.852613 -0.207511 1.753565
309 1 0 9.540181 0.841976 -0.318918
310 1 0 10.975406 1.523066 0.409673
311 1 0 11.272666 -2.627065 2.116595
312 1 0 9.019550 3.817673 -1.949419
313 1 0 8.119421 5.178374 4.033854
314 1 0 10.668091 8.247644 2.752011
315 1 0 5.452522 11.909503 1.461862
316 1 0 2.988648 5.755629 2.032675
317 1 0 2.249477 6.069483 0.454190
318 1 0 1.631353 6.842058 1.906570
319 1 0 -1.332356 8.046277 3.667847
320 1 0 2.451551 7.459068 -3.492971
321 7 0 -3.971638 -3.600089 2.572600
322 1 0 -3.483704 -3.086797 1.853916
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0046071 0.0037118 0.0024052
Standard basis: 6-31G(d) (6D, 7F)
3218 basis functions, 6040 primitive gaussians, 3218 cartesian basis functions
695 alpha electrons 695 beta electrons
nuclear repulsion energy 57022.0331592135 Hartrees.
NAtoms= 322 NActive= 322 NUniq= 322 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 off.
One-electron integrals computed using PRISM.
NBasis= 3218 RedAO= T EigKep= 1.66D-04 NBF= 3218
NBsUse= 3218 1.00D-06 EigRej= -1.00D+00 NBFU= 3218
Initial guess from the checkpoint file: "D:\LR\HL\pre1\4\TitleCard.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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.
SCF Done: E(RB3LYP) = -9063.42863171 A.U. after 1 cycles
NFock= 1 Conv=0.18D-09 -V/T= 2.0092
QCSCF skips out because SCF is already converged.
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 3218
NBasis= 3218 NAE= 695 NBE= 695 NFC= 0 NFV= 0
NROrb= 3218 NOA= 695 NOB= 695 NVA= 2523 NVB= 2523
**** Warning!!: The largest alpha MO coefficient is 0.10112428D+02
**** Warning!!: The smallest alpha delta epsilon is 0.98558757D-01
PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
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fre.LOG
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optfre.gjf
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