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µÚÒ»´Î²ÉÓà %chk=fars #T CCSD(T)/aug-cc-pvdz opt freq test FArS Geometry Optimization -1 1 F Ar 1 R1 S 2 R2 1 180.0 Variables: R1 = 2.350 R2 =2.3 ½á¹û³öÏÖ Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Zero-point correction= 0.001635 (Hartree/Particle) Thermal correction to Energy= 0.006421 Thermal correction to Enthalpy= 0.007365 Thermal correction to Gibbs Free Energy= -0.024863 Sum of electronic and zero-point Energies= -1024.225427 Sum of electronic and thermal Energies= -1024.220641 Sum of electronic and thermal Enthalpies= -1024.219697 Sum of electronic and thermal Free Energies= -1024.251925 Error on Z-matrix card number 3 angle Alpha is outside the valid range of 0 to 180. Conversion from Z-matrix to cartesian coordinates failed: ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 F 2 2 Ar 1 2.365926( 1) 3 3 S 2 2.333848( 2) 1 180.000( 3) ------------------------------------------------------------------------ Error termination via Lnk1e in f:\program files\g03\l716.exe at Thu Mar 26 11:01:29 2009. Job cpu time: 0 days 2 hours 46 minutes 59.0 seconds. File lengths (MBytes): RWF= 257 Int= 0 D2E= 0 Chk= 9 Scr= 1 Ôõô»ØÊ£¿ [ Last edited by freshgirl on 2009-6-21 at 17:09 ] |
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zxzj05(½ð±Ò+1,VIP+0):3Q£¡ ÆÚ´ý¸ü¶àÌÖÂÛ£¡ 4-15 10:27
zxzj05(½ð±Ò+1,VIP+0):3Q£¡ ÆÚ´ý¸ü¶àÌÖÂÛ£¡ 4-15 10:27
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2Â¥2009-04-14 20:58:16
zxzj05
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qasd(½ð±Ò+1,VIP+0):xiexie~ 4-15 20:12
qasd(½ð±Ò+1,VIP+0):xiexie~ 4-15 20:12
| l716 is erro about optimization and frequency,so maybe it's ur structure.Suggest u do optimzation and frequency seperately. |

3Â¥2009-04-15 10:30:01














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