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ÊäÈëÎļþ¹Ø¼ü´Ê£º #p nmr=giao b3lyp/6-31g* Êä³öÎļþµÄ½áβ²¿·Ö£º SCF Done:  E(RmPW+HF-B95) =  -4872.48589008     A.U. after   20 cycles              Convg  =    0.2121D-08             -V/T =  2.0058              S**2   =   0.0000         KE= 4.844527830886D+03 PE=-3.456037742579D+04 EE= 1.327499327096D+04 Leave Link  502 at Thu May 27 09:38:49 2010, MaxMem=  209715200 cpu:    4342.5 (Enter /public1/Gauss03/G03_D02_Intel_EM64/g03/l801.exe) Range of M.O.s used for correlation:     1  1226 NBasis=  1226 NAE=   278 NBE=   278 NFC=     0 NFV=     0 NROrb=   1226 NOA=   278 NOB=   278 NVA=   948 NVB=   948 **** Warning!!: The largest alpha MO coefficient is  0.19659254D+02 Leave Link  801 at Thu May 27 09:38:49 2010, MaxMem=  209715200 cpu:       0.1 (Enter /public1/Gauss03/G03_D02_Intel_EM64/g03/l1002.exe) Minotr:  Closed-shell wavefunction.           Direct CPHF calculation.           Solving linear equations simultaneously.           Differentiating once with respect to magnetic field using GIAOs.           Electric field/nuclear overlap derivatives assumed to be zero.           Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.           Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.           NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F.           MDV=     209714022 using IRadAn=       2. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. GIAO with Tau NYI. Error termination via Lnk1e in /public1/Gauss03/G03_D02_Intel_EM64/g03/l1002.exe at Thu May 27 09:55:05 2010. Job cpu time:  0 days  1 hours 24 minutes 47.0 seconds. GIAO with Tau NYI. Error termination via Lnk1e in /public1/Gauss03/G03_D02_Intel_EM64/g03/l1002.exe at Thu May 27 09:55:05 2010. GIAO with Tau NYI. Error termination via Lnk1e in /public1/Gauss03/G03_D02_Intel_EM64/g03/l1002.exe at Thu May 27 09:55:05 2010. GIAO with Tau NYI. Error termination via Lnk1e in /public1/Gauss03/G03_D02_Intel_EM64/g03/l1002.exe at Thu May 27 09:55:05 2010. File lengths (MBytes):  RWF=    839 Int=      0 D2E=      0 Chk=     35 Scr=      1 ÇëÎÊÕâÊÇʲôÎÊÌ⣿ӦÔõÑùÐ޸ģ¿Çë¸ßÊÖÖ¸µã£¡ Ê®·Ö¸Ðл£¡ [ Last edited by double3831 on 2010-5-27 at 10:52 ]

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