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cuishuai1234铜虫 (初入文坛)
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[求助]
gaussian09计算出错，求高手指教
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gaissian09优化分子，结果出现如下错误 The electronic state of the initial guess is 7-A'. Initial guess Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Convergence failure. Error termination via Lnk1e in /opt/soft/g09/l508.exe at Mon Jul 23 15:14:27 2012. Job cpu time: 0 days 6 hours 22 minutes 22.6 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 6 Scr= 1 输入文件是： %ch=6-DMDHOPDA+Eu.chk %mem=400mw %nprocshared=8 # opt=maxcycle=1000 bp86/genecp iop(5/13=1) scf=(maxcycle=500,VShift,dsymm,ssd) Title Card Required 3 7 C 0.02824629 -1.50935937 -2.38659573 C 0.58832866 -2.25077244 -1.16006815 H 1.69362728 -2.24339362 -1.19371637 H 0.27797084 -3.31077503 -1.18734229 C 0.58832866 -2.25077244 1.16006815 C 0.02824629 -1.50935937 2.38659573 H 0.27797084 -3.31077503 1.18734229 H 1.69362728 -2.24339362 1.19371637 O 0.11979949 -1.61844052 0.00000000 O -0.64113220 -0.49537049 -2.26910628 O -0.64113220 -0.49537049 2.26910628 C 1.11123016 -3.26015963 -3.82870459 H 1.74870742 -3.48026131 -2.97136103 H 1.76953707 -3.11913473 -4.69329094 C -0.25220632 -1.42145174 -4.80228175 C 0.66874977 -0.37244734 -5.43970730 H -1.19083870 -0.95147709 -4.49967054 H -0.48704693 -2.21409366 -5.52518169 C 0.05987591 0.24988516 -6.70206976 H 0.86501699 0.40785303 -4.69420754 H 1.63869663 -0.82937253 -5.68526895 C 0.95827896 1.30982429 -7.35345308 H -0.15537462 -0.54228357 -7.43534819 H -0.91000369 0.70247779 -6.44954140 H 1.17485359 2.10011369 -6.61997366 H 1.92850575 0.85735503 -7.60795602 N 0.32459040 -2.05636186 -3.61372972 C 0.34708906 1.93865952 -8.61169706 C 1.24443524 2.99699341 -9.26675004 H -0.62156810 2.39349521 -8.35632770 H 0.12644389 1.14766882 -9.34431784 C 0.62504162 3.62282327 -10.52038291 H 1.46579541 3.78635311 -8.53440420 H 2.21180932 2.54226568 -9.52423518 H 0.42380787 2.86255794 -11.28534712 H -0.32661368 4.11647291 -10.28787963 C 1.11123016 -3.26015963 3.82870459 H 1.76953707 -3.11913473 4.69329094 H 1.74870742 -3.48026131 2.97136103 C -0.25220632 -1.42145174 4.80228175 C 0.66874977 -0.37244734 5.43970730 H -0.48704693 -2.21409366 5.52518169 H -1.19083870 -0.95147709 4.49967054 C 0.05987591 0.24988516 6.70206976 H 1.63869663 -0.82937253 5.68526895 H 0.86501699 0.40785303 4.69420754 C 0.95827896 1.30982429 7.35345308 H -0.91000369 0.70247779 6.44954140 H -0.15537462 -0.54228357 7.43534819 H 1.92850575 0.85735503 7.60795602 H 1.17485359 2.10011369 6.61997366 C 0.34708906 1.93865952 8.61169706 C 1.24443524 2.99699341 9.26675004 H 0.12644389 1.14766882 9.34431784 H -0.62156810 2.39349521 8.35632770 C 0.62504162 3.62282327 10.52038291 H 2.21180932 2.54226568 9.52423518 H 1.46579541 3.78635311 8.53440420 H -0.32661368 4.11647291 10.28787963 H 0.42380787 2.86255794 11.28534712 N 0.32459040 -2.05636186 3.61372972 H 0.47707969 -4.13771332 -4.02479650 H 0.47707969 -4.13771332 4.02479650 H 1.28960930 4.37324418 -10.96369520 H 1.28960930 4.37324418 10.96369520 Eu -1.37449859 0.39828346 0.00000000 H C N O 0 3-21g 求高手指教，刚刚接触高斯。 |
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5楼2012-07-23 16:48:37
2楼2012-07-23 15:52:54
cuishuai1234
铜虫 (初入文坛)
- 应助: 0 (幼儿园)
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- 虫号: 1873288
- 注册: 2012-06-30
- 性别: GG
- 专业: 理论和计算化学
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这是输入文件的一部分 %ch=6-DMDHOPDA+Eu.chk %mem=400mw %nprocshared=8 # opt=maxcycle=1000 bp86/genecp iop(5/13=1) scf=(maxcycle=500,VShift,dsymm,ssd) Title Card Required 3 7 C 0.02824629 -1.50935937 -2.38659573 C 0.58832866 -2.25077244 -1.16006815 H 1.69362728 -2.24339362 -1.19371637 H 0.27797084 -3.31077503 -1.18734229 C 0.58832866 -2.25077244 1.16006815 C 0.02824629 -1.50935937 2.38659573 H 0.27797084 -3.31077503 1.18734229 H 1.69362728 -2.24339362 1.19371637 O 0.11979949 -1.61844052 0.00000000 O -0.64113220 -0.49537049 -2.26910628 O -0.64113220 -0.49537049 2.26910628 C 1.11123016 -3.26015963 -3.82870459 H 1.74870742 -3.48026131 -2.97136103 H 1.76953707 -3.11913473 -4.69329094 C -0.25220632 -1.42145174 -4.80228175 C 0.66874977 -0.37244734 -5.43970730 H -1.19083870 -0.95147709 -4.49967054 H -0.48704693 -2.21409366 -5.52518169 C 0.05987591 0.24988516 -6.70206976 H 0.86501699 0.40785303 -4.69420754 H 1.63869663 -0.82937253 -5.68526895 C 0.95827896 1.30982429 -7.35345308 H -0.15537462 -0.54228357 -7.43534819 H -0.91000369 0.70247779 -6.44954140 H 1.17485359 2.10011369 -6.61997366 H 1.92850575 0.85735503 -7.60795602 N 0.32459040 -2.05636186 -3.61372972 C 0.34708906 1.93865952 -8.61169706 C 1.24443524 2.99699341 -9.26675004 H -0.62156810 2.39349521 -8.35632770 H 0.12644389 1.14766882 -9.34431784 C 0.62504162 3.62282327 -10.52038291 H 1.46579541 3.78635311 -8.53440420 H 2.21180932 2.54226568 -9.52423518 H 0.42380787 2.86255794 -11.28534712 H -0.32661368 4.11647291 -10.28787963 C 1.11123016 -3.26015963 3.82870459 H 1.76953707 -3.11913473 4.69329094 H 1.74870742 -3.48026131 2.97136103 C -0.25220632 -1.42145174 4.80228175 C 0.66874977 -0.37244734 5.43970730 H -0.48704693 -2.21409366 5.52518169 H -1.19083870 -0.95147709 4.49967054 C 0.05987591 0.24988516 6.70206976 H 1.63869663 -0.82937253 5.68526895 H 0.86501699 0.40785303 4.69420754 C 0.95827896 1.30982429 7.35345308 H -0.91000369 0.70247779 6.44954140 H -0.15537462 -0.54228357 7.43534819 H 1.92850575 0.85735503 7.60795602 H 1.17485359 2.10011369 6.61997366 C 0.34708906 1.93865952 8.61169706 C 1.24443524 2.99699341 9.26675004 H 0.12644389 1.14766882 9.34431784 H -0.62156810 2.39349521 8.35632770 C 0.62504162 3.62282327 10.52038291 H 2.21180932 2.54226568 9.52423518 H 1.46579541 3.78635311 8.53440420 H -0.32661368 4.11647291 10.28787963 H 0.42380787 2.86255794 11.28534712 N 0.32459040 -2.05636186 3.61372972 H 0.47707969 -4.13771332 -4.02479650 H 0.47707969 -4.13771332 4.02479650 H 1.28960930 4.37324418 -10.96369520 H 1.28960930 4.37324418 10.96369520 Eu -1.37449859 0.39828346 0.00000000 H C N O 0 3-21g **** Eu 0 S 5 1.00 70059.4200000 0.000097 10776.2350000 0.000707 2482.4901000 0.003362 702.1526000 0.010206 216.7926000 0.016597 S 1 1.00 41.4950000 1. S 1 1.00 29.4969000 1. S 1 1.00 15.0309000 1. S 1 1.00 3.7772000 1. S 1 1.00 1.9219000 1. S 1 1.00 0.7131000 1. S 1 1.00 0.3097000 1. S 1 1.00 0.0549000 1. S 1 1.00 0.0227000 1. P 6 1.00 4058.0207000 0.000048 1023.3259000 0.000357 339.3852000 0.001687 122.3485000 0.005693 29.0558000 0.072398 20.6269000 -0.046807 P 1 1.00 14.6179000 1. P 1 1.00 5.4444000 1. P 1 1.00 2.7414000 1. P 1 1.00 1.2283000 1. P 1 1.00 0.5769000 1. P 1 1.00 0.2489000 1. P 1 1.00 0.0800000 1. D 6 1.00 389.0841000 0.000534 117.7602000 0.004258 44.9869000 0.017160 22.8599000 0.012427 7.8331000 0.270416 4.1134000 0.445272 D 1 1.00 2.0999000 1. D 1 1.00 1.0043000 1. D 1 1.00 0.3422000 1. D 1 1.00 0.1051000 1. F 5 1.00 128.2341000 0.003424 46.2685000 0.034313 20.7366000 0.123194 9.4479000 0.251824 4.3149000 0.351292 F 1 1.00 1.9121000 1. F 1 1.00 0.7897000 1. F 1 1.00 0.2859000 1. **** Eu 0 ECP28MWB 5 28 H-Komponente 1 2 1.000000 0.000000 S-H 1 2 23.471384 607.659331 P-H 1 2 16.772479 264.385476 D-H 1 2 13.981343 115.381375 F-H 1 2 23.962888 -49.400794 G-H 1 2 21.232458 -26.748273 --Link1-- %ch=6-DMDHOPDA+Eu.chk %mem=400mw %nprocshared=8 # opt=maxcycle=1000 bp86/genecp iop(5/13=1) scf=(maxcycle=500,VShift,dsymm,ssd) Title Card Required 3 7 H C N O 0 6-31g(d) **** Eu 0 S 5 1.00 70059.4200000 0.000097 10776.2350000 0.000707 2482.4901000 0.003362 702.1526000 0.010206 216.7926000 0.016597 S 1 1.00 41.4950000 1. S 1 1.00 29.4969000 1. S 1 1.00 15.0309000 1. S 1 1.00 3.7772000 1. S 1 1.00 1.9219000 1. S 1 1.00 0.7131000 1. S 1 1.00 0.3097000 1. S 1 1.00 0.0549000 1. S 1 1.00 0.0227000 1. P 6 1.00 4058.0207000 0.000048 1023.3259000 0.000357 339.3852000 0.001687 122.3485000 0.005693 29.0558000 0.072398 20.6269000 -0.046807 P 1 1.00 14.6179000 1. P 1 1.00 5.4444000 1. P 1 1.00 2.7414000 1. P 1 1.00 1.2283000 1. P 1 1.00 0.5769000 1. P 1 1.00 0.2489000 1. P 1 1.00 0.0800000 1. D 6 1.00 389.0841000 0.000534 117.7602000 0.004258 44.9869000 0.017160 22.8599000 0.012427 7.8331000 0.270416 4.1134000 0.445272 D 1 1.00 2.0999000 1. D 1 1.00 1.0043000 1. D 1 1.00 0.3422000 1. D 1 1.00 0.1051000 1. F 5 1.00 128.2341000 0.003424 46.2685000 0.034313 20.7366000 0.123194 9.4479000 0.251824 4.3149000 0.351292 F 1 1.00 1.9121000 1. F 1 1.00 0.7897000 1. F 1 1.00 0.2859000 1. **** Eu 0 ECP28MWB 5 28 H-Komponente 1 2 1.000000 0.000000 S-H 1 2 23.471384 607.659331 P-H 1 2 16.772479 264.385476 D-H 1 2 13.981343 115.381375 F-H 1 2 23.962888 -49.400794 G-H 1 2 21.232458 -26.748273 --Link1-- %chk=6-DMDHOPDA+Eu.chk %mem=400mw %nprocshared=8 # bp86/genecp guess=read geom=check scf(maxcycle=500,VShift,dsymm,ssd) iop(5/13=1) freq=noraman Title Card Required 3 7 H C N O 0 6-311g(d,p) **** Eu 0 S 5 1.00 70059.4200000 0.000097 10776.2350000 0.000707 2482.4901000 0.003362 702.1526000 0.010206 216.7926000 0.016597 S 1 1.00 41.4950000 1. S 1 1.00 29.4969000 1. S 1 1.00 15.0309000 1. S 1 1.00 3.7772000 1. S 1 1.00 1.9219000 1. S 1 1.00 0.7131000 1. S 1 1.00 0.3097000 1. S 1 1.00 0.0549000 1. S 1 1.00 0.0227000 1. P 6 1.00 4058.0207000 0.000048 1023.3259000 0.000357 339.3852000 0.001687 122.3485000 0.005693 29.0558000 0.072398 20.6269000 -0.046807 P 1 1.00 14.6179000 1. P 1 1.00 5.4444000 1. P 1 1.00 2.7414000 1. P 1 1.00 1.2283000 1. P 1 1.00 0.5769000 1. P 1 1.00 0.2489000 1. P 1 1.00 0.0800000 1. D 6 1.00 389.0841000 0.000534 117.7602000 0.004258 44.9869000 0.017160 22.8599000 0.012427 7.8331000 0.270416 4.1134000 0.445272 D 1 1.00 2.0999000 1. D 1 1.00 1.0043000 1. D 1 1.00 0.3422000 1. D 1 1.00 0.1051000 1. F 5 1.00 128.2341000 0.003424 46.2685000 0.034313 20.7366000 0.123194 9.4479000 0.251824 4.3149000 0.351292 F 1 1.00 1.9121000 1. F 1 1.00 0.7897000 1. F 1 1.00 0.2859000 1. **** Eu 0 ECP28MWB 5 28 H-Komponente 1 2 1.000000 0.000000 S-H 1 2 23.471384 607.659331 P-H 1 2 16.772479 264.385476 D-H 1 2 13.981343 115.381375 F-H 1 2 23.962888 -49.400794 G-H 1 2 21.232458 -26.748273 |
3楼2012-07-23 15:59:14
4楼2012-07-23 16:40:17
