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[求助]
高斯scan鍵長一下就出錯,求教,究竟哪里出問題了,不勝感激。
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%mem=50MW #p scan b3lyp/gen scrf=(iefpcm,solvent=water) scan 0 1 C C 1 1.52958316 N 1 1.47704880 2 112.66399653 C 3 1.47704982 1 116.13309359 2 -87.67984900 0 C 3 1.33010600 1 121.93346233 2 92.32017188 0 S 5 1.74015550 3 123.06256912 1 -0.55184389 0 S 5 1.74015812 3 123.06245130 1 179.44846227 0 Mn 7 2.45573309 5 86.63051652 3 179.99966545 0 C 8 A 7 87.01742100 5 -87.64092251 0 C 8 1.85909013 7 86.86972577 5 87.84171089 0 C 8 1.80481301 7 169.55998425 5 0.45854597 0 C 8 1.80481273 7 96.69612939 5 -179.91593846 0 O 9 1.14404915 8 178.83572484 7 34.40456493 0 O 11 1.15139213 8 179.90890324 7 -27.27451328 0 O 12 1.15139083 8 179.90878227 7 -26.82394741 0 O 10 1.14404899 8 178.83588668 7 -38.58513502 0 C 4 1.52958245 3 112.66403958 1 -87.67952241 0 H 1 1.09302967 3 108.24381421 5 -30.69341780 0 H 1 1.09470930 3 106.75347495 5 -145.95049439 0 H 2 1.09544722 1 109.41024804 3 178.42974086 0 H 2 1.09451971 1 110.99160662 3 -62.05582560 0 H 2 1.09545555 1 111.46006116 3 59.08372914 0 H 4 1.09470954 3 106.75348125 1 34.04992274 0 H 4 1.09302975 3 108.24371394 1 149.30690886 0 H 17 1.09544744 4 109.41022207 3 178.43012854 0 H 17 1.09452089 4 110.99158097 3 -62.05550804 0 H 17 1.09545492 4 111.46014974 3 59.08410264 0 A=1.85909149 s 4.5 0.1 C H O N S 6-311g** **** Mn SDD **** Mn SDD |
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