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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » Gaussian » Annihilation of the first spin contaminant
汕头大学海洋科学接受调剂
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[求助] Annihilation of the first spin contaminant 已有1人参与

输入文件：
%Chk=1C4NCH3CH2CH2COO-CO2.chk
%nprocs=4
%mem=1500MB
# B3LYP/6-31++G(d,p) Opt Freq

1C4NCH3CH2CH2COO-CO2

  0  2
C 0    7.051887    0.220473   -0.314182
O 0    7.051887    0.220473    0.855188
O 0    7.051887    0.220473   -1.483551
N 0    3.562410    0.121345   -0.242184
C 0    3.562410    1.574320   -0.242184
C 0    4.947910    2.259510   -0.242184
C 0    5.777920    2.015320   -1.508230
C 0    7.126310    2.745900   -1.487390
H 0    3.855270   -0.316559    0.633737
H 0    4.015020   -0.302415   -1.044700
H 0    3.001140    1.899060    0.639550
H 0    3.000000    1.907900   -1.125550
H 0    5.499410    1.920260    0.643325
H 0    4.782730    3.339660   -0.123498
H 0    5.202460    2.337050   -2.387980
H 0    5.957450    0.938527   -1.635170
H 0    7.698760    2.554790   -2.401410
H 0    7.737450    2.424790   -0.635929
H 0    6.986300    3.829660   -1.401960
C 0    6.198110   -1.295940    2.074740
O 0    5.163620   -0.546488    1.918480
O 0    6.512400   -1.536670    3.256130
C 0    6.947800   -1.838090    0.879186
C 0    8.269000   -2.535770    1.227080
C 0    8.975390   -3.088820   -0.015766
H 0    6.269990   -2.532720    0.362934
H 0    7.112760   -1.004460    0.184574
H 0    8.925320   -1.827270    1.745280
H 0    8.073460   -3.344680    1.939180
H 0    9.917070   -3.577290    0.254474
H 0    8.353530   -3.829310   -0.532731
H 0    9.208010   -2.291600   -0.731799
输出文件：
Rotational constants (GHZ):      0.5901915      0.2526108      0.2087757
Standard basis: 6-31++G(d,p) (6D, 7F)
There are   374 symmetry adapted basis functions of A   symmetry.
Integral buffers will be    262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
   374 basis functions,   592 primitive gaussians,   374 cartesian basis functions
    56 alpha electrons       55 beta electrons
       nuclear repulsion energy       843.0713300026 Hartrees.
NAtoms=   32 NActive=   32 NUniq=   32 SFac= 1.00D+00 NAtFMM=   60 Big=F
One-electron integrals computed using PRISM.
NBasis=   374 RedAO= T  NBF=   374
NBsUse=   374 1.00D-06 NBFU=   374
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Alpha Orbitals:
       Occupied  (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) (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) (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) (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) (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) (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) (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)
                 (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) (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)
       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) (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) (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) (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) (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) (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)
                 (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)
<S**2> of initial guess= 0.7569
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 3.60D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
HarFok:  IExCor= 402 AccDes= 0.00D+00 IRadAn=         5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
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.
Restarting incremental Fock formation.
SCF Done:  E(UB+HF-LYP) =  -709.481159903     A.U. after   20 cycles
             Convg  =    0.5049D-08             -V/T =  2.0096
             S**2   =   0.7568
Annihilation of the first spin contaminant:
S**2 before annihilation     0.7568,   after     0.7500
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yanhualu2000

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【答案】应助回帖

电荷应该是-1价，你的输入文件里是0价。
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青春不再，青春痘还在。
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