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[求助]
高斯计算出错，帮忙看看是什么原因
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我是新手，在用高斯计算一个大分子的频率时出错了，都算了3天了，还是link died了最后显示出错信息为： The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -4275.06232782 A.U. after 13 cycles Convg = 0.2767D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 1295 NBasis= 1295 NAE= 301 NBE= 301 NFC= 0 NFV= 0 NROrb= 1295 NOA= 301 NOB= 301 NVA= 994 NVB= 994 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 8 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Write error in NtrExt1 但是我看不懂是什么意思，请高手指点，谢谢！！！ |
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