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w824194485木虫 (正式写手)
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输入文件 %NOSAVE %mem=500MB # OPT=gdiis freq CBS-QB3 Title Card Required 0 2 N S 1 B1 O 2 B2 1 A1 B1 1.50866118 B2 1.45832917 A1 124.00909224 输出文件 ----------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check CCSD(T)/6-31+G(d') ----------------------------------------------------------- 1/18=20,19=11,29=7,38=1,40=1/1; 2/12=2,40=1/2; 3/5=11,6=6,7=11,11=9,14=-4,16=1,25=1,30=1,70=2,116=-2/1,2,3; 4/5=101/1; 5/5=2/2; 8/6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: /data/tmp/Gau-29637.chk Charge = 0 Multiplicity = 2 N,0,-0.0063063572,0.,-0.0065648995 S,0,0.003093632,0.,1.5051797991 O,0,1.2120929758,0.,2.3343866301 Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006306 0.000000 -0.006565 2 16 0 0.003094 0.000000 1.505180 3 8 0 1.212093 0.000000 2.334387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 S 1.511774 0.000000 3 O 2.639044 1.466037 0.000000 Stoichiometry NOS(2) Framework group CS[SG(NOS)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.401806 -0.231005 0.000000 2 16 0 0.000000 0.335034 0.000000 3 8 0 -1.226580 -0.467938 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 68.7554633 9.7059073 8.5052574 Standard basis: 6-31+(d') (6D, 7F) There are 45 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 61 basis functions, 120 primitive gaussians, 61 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 96.6357984684 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 45 16 NBsUse= 61 1.00D-06 NBFU= 45 16 Initial guess read from the checkpoint file: /data/tmp/Gau-29637.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7644 S= 0.5072 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. Keep R1 and R2 ints in memory in canonical form, NReq=4427933. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UHF) = -526.685148166 A.U. after 129 cycles Convg = 0.3454D-05 -V/T = 2.0011 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9197 S= 0.5815 <L.S>= 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9197, after 0.7571 Convergence failure -- run terminated. Error termination via Lnk1e in /opt/g09/l502.exe at Tue Oct 6 13:37:29 2015. |
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小范范1989
木虫 (著名写手)
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2楼2015-10-06 15:01:59
小范范1989
木虫 (著名写手)
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你看看帖子就知道了，就是你的计算没有收敛， 这不是你采用了opt=gdiis的方式来调节收敛了， 不收敛的问题分为两个：几何优化不收敛和scf不收敛。 我的建议是：（个人见解，不一定对哈） 1：opt=(maxstep=10,notrust) 这个是因为默认补偿是0.03bohr，我们调节为0.01，减小步长，看看能否成功。 2：可以调节对称性： symm=loose 3：我曾经成功的方式：先用小的机组，再用大的机组。 4： freq和opt是否可以分开计算？ 5：使用maxcyc来调节步数，基本不管用。 以上是个人见解，不一定对，关于两个收敛的调节方式有很多帖子，楼主可以多看看帖子，都是从不会，到慢慢熟悉的，我的感觉是这样哈 |
7楼2015-10-06 17:33:17
w824194485
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3楼2015-10-06 15:14:52
yongma2008
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论文？苦！主。
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4楼2015-10-06 15:26:04
w824194485
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5楼2015-10-06 15:43:52
w824194485
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6楼2015-10-06 16:15:37
w824194485
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8楼2015-10-06 18:34:52
w824194485
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9楼2015-10-06 19:04:23
小范范1989
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10楼2015-10-06 19:48:07
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