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w824194485

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专业: 化学动力学

[求助] 计算出错已有1人参与

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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我就是我

1楼 2015-10-06 14:45:04

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

w824194485

木虫 (正式写手)

应助: 1 (幼儿园)
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专业: 化学动力学

引用回帖:

10楼: Originally posted by 小范范1989 at 2015-10-06 19:48:07
请问楼主是采用哪条解决的？谢谢指点...

在高斯中使用SCF(Vshift=n)关键词可以设定将虚轨道能量提升n*0.001hartree，一般n设为几百，若仍不收敛可尝试提高更多，这个方法对解决不收敛问题很有效，可以尝试多提升一些。如果体系本身就容易收敛则不要用这个方法，会使收敛更慢。注意能级移动只是帮助收敛的方法，在最终输出的能量中会从所得虚轨道能量中减去这个值，修正回实际的虚轨道能量，所以对结果没影响。