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不萬能的兔兔鐵蟲 (小有名氣)
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[求助]
求助高斯報(bào)錯(cuò) L801的解決方式~~ 已有2人參與
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用高斯進(jìn)行結(jié)構(gòu)優(yōu)化,里面包含兩個(gè)贗勢(shì)原子---Ag 和Te,可是總是出現(xiàn)報(bào)錯(cuò)l801 ,求助各位 有什么解決方法么? 下面是報(bào)錯(cuò)提示,懇請(qǐng)前輩們給予幫助 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.294223 0.000000 3 F 2.122299 1.297363 0.000000 4 C 4.678174 5.018528 6.314856 0.000000 5 N 5.687569 6.139740 7.430688 1.177269 0.000000 6 Ag 3.237299 3.218479 4.503916 1.979824 3.157080 7 Te 2.737871 1.758213 2.696663 4.391679 5.568919 6 7 6 Ag 0.000000 7 Te 2.412190 0.000000 Stoichiometry C2AgF2NTe Framework group C1[X(C2AgF2NTe)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.218010 2.032741 -0.000050 2 6 0 -1.833331 0.894148 -0.000106 3 9 0 -3.116662 1.084440 0.000330 4 6 0 3.158902 0.381089 0.000002 5 7 0 4.302038 0.662518 0.000255 6 47 0 1.233805 -0.081191 -0.000208 7 52 0 -1.097009 -0.702455 0.000117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7750475 0.5317974 0.4462753 Standard basis: CC-pVTZ (5D, 7F) Warning: center 7 has no basis functions! ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 9 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 9 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 47 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 12.5677140 255.05477100 0.00000000 2 6.9976620 36.98339300 0.00000000 P - G 2 11.3164960 60.71570500 0.00000000 2 10.9580630 121.44388900 0.00000000 2 7.1114000 10.17186600 0.00000000 2 6.7733190 20.48656400 0.00000000 D - G 2 8.9284370 29.50493800 0.00000000 2 11.1025670 44.01873600 0.00000000 2 5.5432120 5.36833300 0.00000000 2 3.9288350 7.40837500 0.00000000 F - G 2 11.0129130 -12.62340300 0.00000000 2 11.0198980 -16.76432700 0.00000000 7 52 No pseudopotential on this center. ====================================================================================================== There are 238 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 238 basis functions, 514 primitive gaussians, 289 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 796.2522922816 Hartrees. Warning! Te atom 7 has 52 valence electrons but only 0 basis functions. This is less than a minimal basis set! Warning! Te atom 7 may be hypervalent but has no d functions. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 17530 LenC2= 2426 LenP2D= 11903. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 238 RedAO= T NBF= 238 NBsUse= 238 1.00D-06 NBFU= 238 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.32D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: 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) 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) The electronic state of the initial guess is 1-A. 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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -910.126025585 A.U. after 26 cycles Convg = 0.7185D-08 -V/T = 3.0328 ExpMin= 1.32D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Consistency failure #1 in FindCO. Error termination via Lnk1e in /share/apps/gauss/g09/l801.exe at Tue Mar 31 15:09:42 2015. Job cpu time: 0 days 0 hours 24 minutes 45.8 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 |

至尊木蟲 (著名寫手)
我叫MT

鐵蟲 (小有名氣)
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請(qǐng)幫助看一下 下面是輸入文件 %mem=4GB %nprocshared=4 # opt freq rmp2=fc/cc-pvtz geom=connectivity extrabasis iop(5/13=1) pseudo=read scf=maxcycle=300 Title Card Required 0 1 F 1.78006000 1.87056000 -0.00000400 C 2.28134200 0.68093100 0.00009600 F 3.57803500 0.73510400 0.00011400 C -2.69314700 0.46149900 0.00008500 N -3.81873500 0.80556200 0.00018700 Te 1.39544500 -0.84431400 0.00010100 Ag -0.84134200 -0.09161800 -0.00008600 1 2 1.0 2 3 1.0 6 1.0 3 4 5 3.0 7 1.0 5 6 7 1.0 7 Ag 0 S 9 1.00 222.6450000 0.0007000 20.1725000 -0.0798090 12.7197000 0.4589790 8.0021100 -0.5218260 5.0205300 -0.4075440 1.5208500 0.8414580 0.6949200 0.4956480 0.1729330 0.0276600 0.0818970 -0.0086430 S 9 1.00 222.6450000 -0.0002080 20.1725000 0.0228050 12.7197000 -0.1373250 8.0021100 0.1730850 5.0205300 0.1057550 1.5208500 -0.3140630 0.6949200 -0.2985340 0.1729330 0.2313240 0.0818970 0.5969110 S 9 1.00 222.6450000 -0.0002500 20.1725000 0.0210250 12.7197000 -0.1682510 8.0021100 0.1442000 5.0205300 0.4139110 1.5208500 -1.1739400 0.6949200 0.1871810 0.1729330 1.7116850 0.0818970 -0.5350550 S 9 1.00 222.6450000 -0.0007140 20.1725000 0.0726550 12.7197000 -0.4696600 8.0021100 0.5845510 5.0205300 0.5663560 1.5208500 -3.2222430 0.6949200 3.1502630 0.1729330 -0.1517250 0.0818970 -1.9921310 S 1 1.00 0.0351900 1.0000000 S 1 1.00 0.0151000 1.0000000 P 8 1.00 22.0490000 -0.0058860 13.8356000 0.0763570 7.6299400 -0.2661720 2.1037200 0.4622010 1.0626200 0.4894950 0.5193830 0.2000890 0.2051990 0.0193450 0.0829790 -0.0007170 P 8 1.00 22.0490000 0.0005940 13.8356000 -0.0170800 7.6299400 0.0679410 2.1037200 -0.1427200 1.0626200 -0.1683930 0.5193830 -0.0329600 0.2051990 0.3267400 0.0829790 0.5580540 P 8 1.00 22.0490000 0.0022350 13.8356000 -0.0383630 7.6299400 0.1454190 2.1037200 -0.3278470 1.0626200 -0.3817440 0.5193830 0.2524550 0.2051990 0.6915130 0.0829790 0.2763110 P 8 1.00 22.0490000 0.0087290 13.8356000 -0.0828090 7.6299400 0.2865900 2.1037200 -0.8760860 1.0626200 -0.3443670 0.5193830 1.5334530 0.2051990 -0.2330540 0.0829790 -0.7471730 P 1 1.00 0.0331440 1.0000000 P 1 1.00 0.0132000 1.0000000 D 7 1.00 73.2665000 0.0004510 18.7729000 0.0059840 10.9237000 -0.0189680 3.0019700 0.1923860 1.4717700 0.3721720 0.6847640 0.3721880 0.3003970 0.2300660 D 7 1.00 73.2665000 -0.0006060 18.7729000 -0.0075860 10.9237000 0.0246380 3.0019700 -0.3135690 1.4717700 -0.5000300 0.6847640 0.1211390 0.3003970 0.5946850 D 7 1.00 73.2665000 0.0004890 18.7729000 0.0155170 10.9237000 -0.0470560 3.0019700 0.6569190 1.4717700 0.2238260 0.6847640 -1.1068170 0.3003970 0.1657200 D 1 1.00 0.1201550 1.0000000 D 1 1.00 0.0481000 1.0000000 F 1 1.00 2.5431000 1.0000000 F 1 1.00 0.7381000 1.0000000 F 1 1.00 0.2889000 1.0000000 G 1 1.00 1.5751000 1.0000000 G 1 1.00 0.7090000 1.0000000 **** AG 0 AG-ECP 4 28 g-ul potential 1 2 1.0000000 0.0000000 s-ul potential 2 2 12.5677140 255.0547710 2 6.9976620 36.9833930 p-ul potential 4 2 11.3164960 60.7157050 2 10.9580630 121.4438890 2 7.1114000 10.1718660 2 6.7733190 20.4865640 d-ul potential 4 2 8.9284370 29.5049380 2 11.1025670 44.0187360 2 5.5432120 5.3683330 2 3.9288350 7.4083750 f-ul potential 2 2 11.0129130 -12.6234030 2 11.0198980 -16.7643270 Te 0 S 9 1.00 5324.9800000 0.0002030 803.6740000 0.0013120 175.1460000 0.0038220 29.6182000 -0.0452470 18.5344000 0.2468860 7.9615000 -0.7501600 2.0653900 0.8794950 1.0245700 0.4581140 0.0720190 0.0010900 S 9 1.00 5324.9800000 -0.0000930 803.6740000 -0.0006440 175.1460000 -0.0016200 29.6182000 0.0122950 18.5344000 -0.0883860 7.9615000 0.3181100 2.0653900 -0.5307770 1.0245700 -0.3968780 0.0720190 0.1561030 S 1 1.00 0.3338430 1.0000000 S 1 1.00 0.1578110 1.0000000 S 1 1.00 0.0884000 1.0000000 S 1 1.00 0.0354000 1.0000000 P 9 1.00 193.7750000 0.0004000 17.5508000 0.0686080 10.1951000 -0.2665700 2.9737700 0.4735330 1.5564700 0.5102310 0.7875460 0.1675130 0.3684730 0.0117410 0.1542730 0.0011710 0.0619050 0.0000750 P 9 1.00 193.7750000 -0.0001670 17.5508000 -0.0200760 10.1951000 0.0844810 2.9737700 -0.1888350 1.5564700 -0.2053640 0.7875460 -0.0507390 0.3684730 0.3853020 0.1542730 0.5591880 0.0619050 0.2313120 P 1 1.00 0.5043000 1.0000000 P 1 1.00 0.0815000 1.0000000 P 1 1.00 0.0306000 1.0000000 D 7 1.00 142.6170000 0.0004610 41.0605000 0.0035350 13.0622000 -0.0118350 5.7251500 0.1059670 3.1338100 0.3189520 1.6568200 0.3923070 0.8515750 0.2640890 D 1 1.00 0.4121280 1.0000000 D 1 1.00 0.1651000 1.0000000 D 1 1.00 0.0643000 1.0000000 F 1 1.00 0.3494000 1.0000000 F 1 1.00 0.1413000 1.0000000 **** TE 0 TE-ECP 4 28 g-ul potential 1 2 1.0000000 0.0000000 s-ul potential 2 2 16.8144730 281.0458430 2 8.7935260 61.6206560 p-ul potential 4 2 14.8778010 67.4494640 2 14.2697310 134.9043040 2 8.7244350 14.6895470 2 8.2915150 29.4150630 d-ul potential 4 2 15.2050080 35.4320570 2 15.2258480 53.1356870 2 6.0717690 9.0698020 2 5.8047600 13.1223040 f-ul potential 2 2 15.2061680 -15.7454500 2 15.2017020 -20.7424480 |

鐵蟲 (小有名氣)

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