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==gjfÎļþ¿ªÊ¼== %mem=1000MB # opt b3lyp/6-31g(d) xx 4 1 N 0.00000000 -2.04159837 0.00000000 N 0.00000000 0.00000000 -2.10798627 N -0.00000000 2.04159837 0.00000000 N 0.00000000 0.00000000 2.10798627 C 0.01156068 -2.87508283 1.07265532 C -0.01156068 -2.87508283 -1.07265532 C -0.05045773 -1.11893948 -2.89498524 C 0.05045773 1.11893948 -2.89498524 C 0.01156068 2.87508283 -1.07265532 C -0.01156068 2.87508283 1.07265532 C -0.05045773 1.11893948 2.89498524 C 0.05045773 -1.11893948 2.89498524 C 0.03055524 -2.47751484 2.42687793 C -0.03055524 -2.47751484 -2.42687793 C 0.03055524 2.47751484 -2.42687793 C -0.03055524 2.47751484 2.42687793 C 0.01275988 -4.27402224 0.65468570 C -0.01275988 -4.27402224 -0.65468570 C 0.01749021 -0.66412832 -4.25355505 C -0.01749021 0.66412832 -4.25355505 C 0.01275988 4.27402224 -0.65468570 C -0.01275988 4.27402224 0.65468570 C 0.01749021 0.66412832 4.25355505 C -0.01749021 -0.66412832 4.25355505 H 0.03190019 -5.13050738 1.31294605 H -0.03190019 -5.13050738 -1.31294605 H 0.07864025 -1.31451684 -5.11313182 H -0.07864025 1.31451684 -5.11313182 H 0.03190019 5.13050738 -1.31294605 H -0.03190019 5.13050738 1.31294605 H 0.07864025 1.31451684 5.11313182 H -0.07864025 -1.31451684 5.11313182 H 0.00000000 0.00000000 -1.09315315 H 0.00000000 0.00000000 1.09315315 C 0.01285069 3.50374787 3.51780358 C -1.11750976 3.68398297 4.33021743 C 1.12386918 4.33715144 3.72190427 C -1.13573643 4.66698800 5.32071199 H -1.98138659 3.04084747 4.18650848 C 1.10581503 5.32091489 4.71128249 H 2.00197041 4.21213224 3.09456262 H -2.01817214 4.78709027 5.94378523 H 1.97441905 5.95898567 4.85161064 C -0.01285069 -3.50374787 3.51780358 C 1.11750976 -3.68398297 4.33021743 C -1.12386918 -4.33715144 3.72190427 C 1.13573643 -4.66698800 5.32071199 H 1.98138659 -3.04084747 4.18650848 C -1.10581503 -5.32091489 4.71128249 H -2.00197041 -4.21213224 3.09456262 H 2.01817214 -4.78709027 5.94378523 H -1.97441905 -5.95898567 4.85161064 C 0.01285069 -3.50374787 -3.51780358 C 1.12386918 -4.33715144 -3.72190427 C -1.11750976 -3.68398297 -4.33021743 C 1.10581503 -5.32091489 -4.71128249 H 2.00197041 -4.21213224 -3.09456262 C -1.13573643 -4.66698800 -5.32071199 H -1.98138659 -3.04084747 -4.18650848 H 1.97441905 -5.95898567 -4.85161064 H -2.01817214 -4.78709027 -5.94378523 C -0.01285069 3.50374787 -3.51780358 C -1.12386918 4.33715144 -3.72190427 C 1.11750976 3.68398297 -4.33021743 C -1.10581503 5.32091489 -4.71128249 H -2.00197041 4.21213224 -3.09456262 C 1.13573643 4.66698800 -5.32071199 H 1.98138659 3.04084747 -4.18650848 H -1.97441905 5.95898567 -4.85161064 H 2.01817214 4.78709027 -5.94378523 Cl -0.04646349 6.72903403 6.76276624 Cl 0.04646349 6.72903403 -6.76276624 Cl -0.04646349 -6.72903403 -6.76276624 Cl 0.04646349 -6.72903403 6.76276624 N -0.02401552 5.48877157 5.51422905 N 0.02401552 5.48877157 -5.51422905 N -0.02401552 -5.48877157 -5.51422905 N 0.02401552 -5.48877157 5.51422905 ==gjfÎļþ½áÊø== ×Ô¼ºÏÂÔØÒ»¸ö¸ß˹£¬Ëã°É [ Last edited by yjcmwgk on 2009-10-28 at 12:40 ] |
3Â¥2009-10-28 12:38:26
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4Â¥2009-10-28 12:39:40
tiechong
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7Â¥2009-10-29 10:19:11
chongchong11
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