然后算了一个小时左右他就这样如下（算最低能量的时候也出现这个）： IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 51 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist.
以为是我电脑的问题，然后换了一个别人的电脑也是这样。求解答求指导 作者Author: 喜欢S 时间: 2024-8-31 20:16
Range of M.O.s used for correlation: 1 530
NBasis= 530 NAE= 99 NBE= 99 NFC= 0 NFV= 0
NROrb= 530 NOA= 99 NOB= 99 NVA= 431 NVB= 431
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to magnetic field using GIAOs.
Electric field/nuclear overlap derivatives assumed to be zero.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 6100 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 7 NGrid= 50.
Symmetry not used in FoFCou.
There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=0.
6 vectors produced by pass 0 Test12= 1.42D-12 1.67D-08 XBig12= 1.80D+02 3.27D+00.
AX will form 6 AO Fock derivatives at one time.
6 vectors produced by pass 1 Test12= 1.42D-12 1.67D-08 XBig12= 1.80D+01 6.61D-01.
6 vectors produced by pass 2 Test12= 1.42D-12 1.67D-08 XBig12= 1.94D+00 2.67D-01.
6 vectors produced by pass 3 Test12= 1.42D-12 1.67D-08 XBig12= 2.46D-01 1.14D-01.
6 vectors produced by pass 4 Test12= 1.42D-12 1.67D-08 XBig12= 4.60D-02 5.55D-02.
6 vectors produced by pass 5 Test12= 1.42D-12 1.67D-08 XBig12= 4.80D-03 1.31D-02.
6 vectors produced by pass 6 Test12= 1.42D-12 1.67D-08 XBig12= 6.62D-04 6.12D-03.
6 vectors produced by pass 7 Test12= 1.42D-12 1.67D-08 XBig12= 9.35D-05 1.35D-03.
6 vectors produced by pass 8 Test12= 1.42D-12 1.67D-08 XBig12= 1.32D-05 3.96D-04.
6 vectors produced by pass 9 Test12= 1.42D-12 1.67D-08 XBig12= 1.12D-06 1.25D-04.
3 vectors produced by pass 10 Test12= 1.42D-12 1.67D-08 XBig12= 1.55D-07 6.97D-05.
3 vectors produced by pass 11 Test12= 1.42D-12 1.67D-08 XBig12= 2.22D-08 2.07D-05.
3 vectors produced by pass 12 Test12= 1.42D-12 1.67D-08 XBig12= 3.35D-09 9.03D-06.
3 vectors produced by pass 13 Test12= 1.42D-12 1.67D-08 XBig12= 3.40D-10 1.89D-06.
3 vectors produced by pass 14 Test12= 1.42D-12 1.67D-08 XBig12= 5.44D-11 1.05D-06.
3 vectors produced by pass 15 Test12= 1.42D-12 1.67D-08 XBig12= 4.97D-12 2.16D-07.
3 vectors produced by pass 16 Test12= 1.42D-12 1.67D-08 XBig12= 5.11D-13 1.03D-07.
1 vectors produced by pass 17 Test12= 1.42D-12 1.67D-08 XBig12= 4.34D-14 1.72D-08.
Inverted reduced A of dimension 82 with in-core refinement.
Calculating GIAO nuclear magnetic shielding tensors.作者Author: wzkchem5 时间: 2024-9-1 10:30
这个单纯是因为算得慢，打出最后这行以后程序短时间内暂时没有输出新的信息而已作者Author: 喜欢S 时间: 2024-9-1 12:49
所以我是不用管它，让他继续算吗？作者Author: sobereva 时间: 2024-9-2 07:47
喜欢S 发表于 2024-8-31 20:16
Range of M.O.s used for correlation: 1 530
NBasis= 530 NAE= 99 NBE= 99 NFC= 0 NF ...
