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【求助】Gaussian03算到这就算不下去了，怎么回事阿
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我算到这里就算不下去了，怎么回事？ End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 146 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Number of processors reduced from 2 to 1 for far-field. PrismC: NFx= 2048 NFxT= 11 NFxU= 10. PrismC: NFx= 2048 NFxT= 11 NFxU= 10. There are 438 degrees of freedom in the 1st order CPHF. 435 vectors were produced by pass 0. AX will form 435 AO Fock derivatives at one time. Number of processors reduced from 2 to 1 for far-field. PrismC: NFx= 2048 NFxT= 11 NFxU= 11. PrismC: NFx= 2048 NFxT= 11 NFxU= 11. 435 vectors were produced by pass 1. Number of processors reduced from 2 to 1 for far-field. PrismC: NFx= 2048 NFxT= 11 NFxU= 11. PrismC: NFx= 2048 NFxT= 11 NFxU= 11. 435 vectors were produced by pass 2. Number of processors reduced from 2 to 1 for far-field. PrismC: NFx= 2048 NFxT= 11 NFxU= 10. PrismC: NFx= 2048 NFxT= 11 NFxU= 10. 435 vectors were produced by pass 3. Number of processors reduced from 2 to 1 for far-field. PrismC: NFx= 2048 NFxT= 11 NFxU= 9. PrismC: NFx= 2048 NFxT= 11 NFxU= 9. 435 vectors were produced by pass 4. Number of processors reduced from 2 to 1 for far-field. PrismC: NFx= 2048 NFxT= 11 NFxU= 8. PrismC: NFx= 2048 NFxT= 11 NFxU= 7. 435 vectors were produced by pass 5. Number of processors reduced from 2 to 1 for far-field. PrismC: NFx= 2048 NFxT= 11 NFxU= 5. PrismC: NFx= 2048 NFxT= 11 NFxU= 6. writwa |
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3楼2009-05-25 14:38:15
原来是这么回事阿，谢谢大家 5楼2009-05-25 15:49:30