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[求助]
求指教，CP校正的出现错误怎么解决？
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我在计算Pd在苯环上吸附时，考虑了相对论效应，在单独计算单点能时，不会出现错误，但是一作Cp校正，便出现Inconsistency in FixDFA的错误，各位帮忙看看到底是怎么回事呀！ 具体输入文件如下： %chk=Benzene-Pd-h-avtz-dk-20.chk %mem=15000MB %nprocshared=8 #p mp2/gen sp counterpoise=2 int=dkh Benzene Pd 0 1 C(fragment=1) 1.42000000 0.00000000 0.00000000 H(fragment=1) 2.49000000 0.00000000 0.00000000 C(fragment=1) 0.71000000 1.22975608 0.00000000 C(fragment=1) -0.71000000 1.22975608 0.00000000 C(fragment=1) -1.42000000 0.00000000 0.00000000 C(fragment=1) -0.71000000 -1.22975608 0.00000000 C(fragment=1) 0.71000000 -1.22975608 0.00000000 H(fragment=1) -1.24500000 2.15640326 0.00000000 H(fragment=1) 1.24500000 2.15640326 0.00000000 H(fragment=1) 1.24500000 -2.15640326 0.00000000 H(fragment=1) -1.24500000 -2.15640326 0.00000000 H(fragment=1) -2.49000000 0.00000000 0.00000000 Pd(fragment=2) 0.00000000 0.00000000 2.00000000 H 0 S 3 1.00 33.8700000 0.0060773 5.0950000 0.0453176 1.1590000 0.2028364 S 1 1.00 0.3258000 1.0000000 S 1 1.00 0.1027000 1.0000000 S 1 1.00 0.0252600 1.0000000 P 1 1.00 1.4070000 1.0000000 P 1 1.00 0.3880000 1.0000000 P 1 1.00 0.1020000 1.0000000 D 1 1.00 1.0570000 1.0000000 D 1 1.00 0.2470000 1.0000000 **** C 0 S 8 1.00 8236.0000000 0.0006772 1235.0000000 0.0042785 280.8000000 0.0213576 79.2700000 0.0821858 25.5900000 0.2350715 8.9970000 0.4342613 3.3190000 0.3457333 0.3643000 -0.0089547 S 8 1.00 8236.0000000 -0.0001445 1235.0000000 -0.0009156 280.8000000 -0.0046031 79.2700000 -0.0182284 25.5900000 -0.0558690 8.9970000 -0.1269889 3.3190000 -0.1701050 0.3643000 0.5986760 S 1 1.00 0.9059000 1.0000000 S 1 1.00 0.1285000 1.0000000 S 1 1.00 0.0440200 1.0000000 P 3 1.00 18.7100000 0.0140738 4.1330000 0.0869016 1.2000000 0.2902016 P 1 1.00 0.3827000 1.0000000 P 1 1.00 0.1209000 1.0000000 P 1 1.00 0.0356900 1.0000000 D 1 1.00 1.0970000 1.0000000 D 1 1.00 0.3180000 1.0000000 D 1 1.00 0.1000000 1.0000000 F 1 1.00 0.7610000 1.0000000 F 1 1.00 0.2680000 1.0000000 **** Pd 0 S 25 1.00 231969000.0000000 0.0000380 35874000.0000000 0.0001010 7478510.0000000 0.0002770 1959210.0000000 0.0006270 609102.0000000 0.0013270 214666.0000000 0.0026660 82772.4000000 0.0052950 34005.0000000 0.0105500 14607.5000000 0.0213990 6480.7700000 0.0438700 2948.3800000 0.0881890 1370.9700000 0.1612280 651.1640000 0.2336970 316.1400000 0.2112000 157.0170000 0.0981310 79.7486000 0.1177200 41.3024000 0.1899080 21.6692000 0.0967030 11.3839000 0.0244730 5.8823900 0.0181770 2.9146900 0.0045120 1.4182000 -0.0000340 0.6431560 0.0000380 0.1621260 -0.0000120 0.0757470 0.0000080 S 25 1.00 231969000.0000000 -0.0000310 35874000.0000000 -0.0000840 7478510.0000000 -0.0002290 1959210.0000000 -0.0005200 609102.0000000 -0.0011030 214666.0000000 -0.0022200 82772.4000000 -0.0044240 34005.0000000 -0.0088620 14607.5000000 -0.0181430 6480.7700000 -0.0377710 2948.3800000 -0.0782330 1370.9700000 -0.1515500 651.1640000 -0.2484170 316.1400000 -0.2821950 157.0170000 -0.1138920 79.7486000 0.2668050 41.3024000 0.4972710 21.6692000 0.2581180 11.3839000 0.0500270 5.8823900 0.0264220 2.9146900 0.0060790 1.4182000 -0.0000090 0.6431560 0.0000170 0.1621260 -0.0000070 0.0757470 0.0000040 S 25 1.00 231969000.0000000 0.0000070 35874000.0000000 0.0000190 7478510.0000000 0.0000510 1959210.0000000 0.0001150 609102.0000000 0.0002450 214666.0000000 0.0004940 82772.4000000 0.0009900 34005.0000000 0.0019940 14607.5000000 0.0041330 6480.7700000 0.0087440 2948.3800000 0.0187720 1370.9700000 0.0385280 651.1640000 0.0709410 316.1400000 0.0945880 157.0170000 0.0379940 79.7486000 -0.2101840 41.3024000 -0.5097240 21.6692000 -0.3292160 11.3839000 0.4337730 5.8823900 0.7551420 2.9146900 0.1893900 1.4182000 0.0046220 0.6431560 0.0031330 0.1621260 -0.0001840 0.0757470 0.0001700 S 25 1.00 231969000.0000000 -0.0000030 35874000.0000000 -0.0000080 7478510.0000000 -0.0000210 1959210.0000000 -0.0000470 609102.0000000 -0.0001000 214666.0000000 -0.0002010 82772.4000000 -0.0004030 34005.0000000 -0.0008110 14607.5000000 -0.0016800 6480.7700000 -0.0035550 2948.3800000 -0.0076130 1370.9700000 -0.0156200 651.1640000 -0.0286400 316.1400000 -0.0383650 157.0170000 -0.0154230 79.7486000 0.0890860 41.3024000 0.2364510 21.6692000 0.1594410 11.3839000 -0.2656280 5.8823900 -0.7776520 2.9146900 -0.0921080 1.4182000 0.8341870 0.6431560 0.5096530 0.1621260 0.0323300 0.0757470 -0.0101750 S 25 1.00 231969000.0000000 0.0000010 35874000.0000000 0.0000020 7478510.0000000 0.0000050 1959210.0000000 0.0000120 609102.0000000 0.0000250 214666.0000000 0.0000510 82772.4000000 0.0001020 34005.0000000 0.0002060 14607.5000000 0.0004260 6480.7700000 0.0009030 2948.3800000 0.0019330 1370.9700000 0.0039720 651.1640000 0.0072770 316.1400000 0.0097830 157.0170000 0.0039080 79.7486000 -0.0228670 41.3024000 -0.0615870 21.6692000 -0.0417860 11.3839000 0.0719530 5.8823900 0.2314620 2.9146900 0.0153060 1.4182000 -0.3249280 0.6431560 -0.3116880 0.1621260 0.2542590 0.0757470 0.6130390 S 25 1.00 231969000.0000000 0.0000010 35874000.0000000 0.0000040 7478510.0000000 0.0000110 1959210.0000000 0.0000240 609102.0000000 0.0000510 214666.0000000 0.0001030 82772.4000000 0.0002090 34005.0000000 0.0004110 14607.5000000 0.0008800 6480.7700000 0.0017780 2948.3800000 0.0040400 1370.9700000 0.0076940 651.1640000 0.0156030 316.1400000 0.0176250 157.0170000 0.0133050 79.7486000 -0.0591740 41.3024000 -0.0994380 21.6692000 -0.1403710 11.3839000 0.2582880 5.8823900 0.3199000 2.9146900 0.3668280 1.4182000 -1.6365500 0.6431560 0.5083560 0.1621260 1.7709410 0.0757470 -0.8830610 S 25 1.00 231969000.0000000 0.0000020 35874000.0000000 0.0000060 7478510.0000000 0.0000160 1959210.0000000 0.0000350 609102.0000000 0.0000750 214666.0000000 0.0001510 82772.4000000 0.0003030 34005.0000000 0.0006090 14607.5000000 0.0012660 6480.7700000 0.0026640 2948.3800000 0.0057520 1370.9700000 0.0117020 651.1640000 0.0217740 316.1400000 0.0286790 157.0170000 0.0126960 79.7486000 -0.0711980 41.3024000 -0.1893120 21.6692000 -0.1263150 11.3839000 0.2556980 5.8823900 0.8089060 2.9146900 0.1081360 1.4182000 -3.2497450 0.6431560 3.3999180 0.1621260 -0.8439920 0.0757470 -1.3578290 S 1 1.00 0.0328330 1.0000000 S 1 1.00 0.0142000 1.0000000 P 20 1.00 1789180.0000000 0.0000160 299329.0000000 0.0000550 66902.0000000 0.0002010 18783.6000000 0.0007020 6293.7500000 0.0024310 2413.2000000 0.0081640 1023.6400000 0.0255500 467.7130000 0.0713070 225.4890000 0.1658860 112.9220000 0.2965360 58.0528000 0.3536860 30.3656000 0.2181360 16.0450000 0.0479290 8.5088900 -0.0047840 4.4978300 -0.0047910 2.3502500 -0.0006970 1.1661100 0.0000100 0.5548970 0.0000700 0.2085100 -0.0000020 0.0843150 0.0000030 P 20 1.00 1789180.0000000 -0.0000070 299329.0000000 -0.0000240 66902.0000000 -0.0000870 18783.6000000 -0.0003030 6293.7500000 -0.0010540 2413.2000000 -0.0035630 1023.6400000 -0.0112890 467.7130000 -0.0322750 225.4890000 -0.0781140 112.9220000 -0.1474240 58.0528000 -0.1817680 30.3656000 -0.0333360 16.0450000 0.2940170 8.5088900 0.5046260 4.4978300 0.2878520 2.3502500 0.0416890 1.1661100 0.0001300 0.5548970 -0.0019180 0.2085100 0.0000030 0.0843150 -0.0000710 P 20 1.00 1789180.0000000 0.0000030 299329.0000000 0.0000090 66902.0000000 0.0000340 18783.6000000 0.0001200 6293.7500000 0.0004190 2413.2000000 0.0014180 1023.6400000 0.0045040 467.7130000 0.0129120 225.4890000 0.0314570 112.9220000 0.0598250 58.0528000 0.0743730 30.3656000 0.0052590 16.0450000 -0.1540920 8.5088900 -0.3005170 4.4978300 -0.1366150 2.3502500 0.3543360 1.1661100 0.5418340 0.5548970 0.2883550 0.2085100 0.0365610 0.0843150 -0.0031140 P 20 1.00 1789180.0000000 -0.0000010 299329.0000000 -0.0000020 66902.0000000 -0.0000080 18783.6000000 -0.0000290 6293.7500000 -0.0001010 2413.2000000 -0.0003430 1023.6400000 -0.0010910 467.7130000 -0.0031190 225.4890000 -0.0076350 112.9220000 -0.0144670 58.0528000 -0.0181630 30.3656000 -0.0007540 16.0450000 0.0381890 8.5088900 0.0778260 4.4978300 0.0306690 2.3502500 -0.1073350 1.1661100 -0.1913910 0.5548970 -0.0731510 0.2085100 0.2904240 0.0843150 0.5689310 P 20 1.00 1789180.0000000 -0.0000010 299329.0000000 -0.0000050 66902.0000000 -0.0000170 18783.6000000 -0.0000610 6293.7500000 -0.0002120 2413.2000000 -0.0007110 1023.6400000 -0.0022860 467.7130000 -0.0064660 225.4890000 -0.0160240 112.9220000 -0.0298970 58.0528000 -0.0386350 30.3656000 0.0001520 16.0450000 0.0777120 8.5088900 0.1689660 4.4978300 0.0607940 2.3502500 -0.2409540 1.1661100 -0.5057780 0.5548970 0.1936520 0.2085100 0.7150110 0.0843150 0.2874470 P 20 1.00 1789180.0000000 -0.0000020 299329.0000000 -0.0000070 66902.0000000 -0.0000250 18783.6000000 -0.0000880 6293.7500000 -0.0003100 2413.2000000 -0.0010370 1023.6400000 -0.0033390 467.7130000 -0.0094370 225.4890000 -0.0234360 112.9220000 -0.0436950 58.0528000 -0.0570030 30.3656000 0.0013980 16.0450000 0.1211760 8.5088900 0.2485120 4.4978300 0.1276570 2.3502500 -0.5961590 1.1661100 -0.8149230 0.5548970 1.5239800 0.2085100 0.0450920 0.0843150 -0.8914620 P 1 1.00 0.0331870 1.0000000 P 1 1.00 0.0131000 1.0000000 D 13 1.00 2997.7400000 0.0001490 844.3660000 0.0013050 311.0270000 0.0078450 134.3580000 0.0320110 63.4728000 0.0970150 31.4809000 0.2161310 16.0390000 0.3321270 8.2870200 0.3383070 4.2820600 0.1815710 2.1441800 0.0380030 1.0309300 0.0022880 0.4734790 0.0005860 0.2050020 0.0001450 D 13 1.00 2997.7400000 -0.0000460 844.3660000 -0.0004060 311.0270000 -0.0024450 134.3580000 -0.0100510 63.4728000 -0.0307790 31.4809000 -0.0692950 16.0390000 -0.1029380 8.2870200 -0.0931070 4.2820600 0.0412880 2.1441800 0.2637390 1.0309300 0.3806010 0.4734790 0.3321510 0.2050020 0.1880590 D 13 1.00 2997.7400000 0.0000480 844.3660000 0.0004230 311.0270000 0.0025630 134.3580000 0.0105060 63.4728000 0.0324630 31.4809000 0.0730710 16.0390000 0.1066220 8.2870200 0.0845210 4.2820600 -0.0679160 2.1441800 -0.3669810 1.0309300 -0.3563970 0.4734790 0.1955400 0.2050020 0.5516610 D 13 1.00 2997.7400000 -0.0000680 844.3660000 -0.0005980 311.0270000 -0.0036080 134.3580000 -0.0149140 63.4728000 -0.0461640 31.4809000 -0.1056720 16.0390000 -0.1426130 8.2870200 -0.0885790 4.2820600 0.1635420 2.1441800 0.6958060 1.0309300 -0.1681640 0.4734790 -0.8831910 0.2050020 0.2342950 D 1 1.00 0.0809930 1.0000000 D 1 1.00 0.0320000 1.0000000 F 1 1.00 1.9443000 1.0000000 F 1 1.00 0.5809000 1.0000000 F 1 1.00 0.2424000 1.0000000 G 1 1.00 1.3187000 1.0000000 G 1 1.00 0.6192000 1.0000000 **** 结果出现了以下错误： Counterpoise: doing DCBS calculation for fragment 1 NewBq=T Leave Link 122 at Wed Jun 26 08:26:34 2013, MaxMem= 1966080000 cpu: 0.1 (Enter /public/soft/Gauss09A02/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 156 symmetry adapted basis functions of A1 symmetry. There are 105 symmetry adapted basis functions of A2 symmetry. There are 116 symmetry adapted basis functions of B1 symmetry. There are 139 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 516 basis functions, 1211 primitive gaussians, 609 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.8229837430 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 13 NActive= 13 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Symmetry not used in FoFDir. MinBra= 0 MaxBra= 0 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Inconsistency in FixDFA. Error termination via Lnk1e in /public/soft/Gauss09A02/g09/l301.exe at Wed Jun 26 08:26:34 2013. Job cpu time: 0 days 3 hours 18 minutes 25.4 seconds. 请各位帮帮忙，看看是什么错误。 [ Last edited by jiephoebe on 2013-6-27 at 19:24 ] |
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