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[交流]
【求助】激发态优化出错原因
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输入文件： %Chk=search1.chk %mem=60MW %nproc=2 Will use up to 2 processors via shared memory. --------------------------------------------------------------- # opt cis=(nstates=6,root=1)/6-31+g(d) geom=connectivity scf=qc --------------------------------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,8,3; 4//1; 5/5=2,8=3,38=5/8; 8/6=1,10=2/1,4; 9/8=1,15=1,41=6,42=3/14; 10/5=4/2; 6/7=2,8=2,9=2,10=2/1; 7/12=6,13=5,14=1/1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,8,3; 4/5=5,16=3/1; 5/5=2,8=3,38=5/8; 8/6=1,10=2/1,4; 9/8=1,15=1,41=6,42=3,49=4/14; 10/5=4/2; 7/12=6,13=5,14=1/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------- search1 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 O 2 B7 1 A6 5 D5 0 C 8 B8 2 A7 1 D6 0 C 9 B9 8 A8 2 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 Br 12 B12 11 A11 10 D10 0 C 12 B13 11 A12 10 D11 0 C 14 B14 12 A13 11 D12 0 H 3 B15 2 A14 1 D13 0 H 4 B16 3 A15 2 D14 0 H 6 B17 5 A16 4 D15 0 H 7 B18 6 A17 5 D16 0 H 10 B19 9 A18 8 D17 0 H 11 B20 10 A19 9 D18 0 H 14 B21 12 A20 11 D19 0 H 15 B22 14 A21 12 D20 0 Variables: B1 4.68725 B2 1.39622 B3 1.3937 B4 1.39396 B5 1.39384 B6 1.39446 B7 1.38069 B8 1.38069 B9 1.39622 B10 1.3937 B11 1.39396 B12 1.91203 B13 1.39384 B14 1.39445 B15 1.08517 B16 1.08448 B17 1.08455 B18 1.08485 B19 1.08517 B20 1.08448 B21 1.08455 B22 1.08485 A1 60.18347 A2 119.93162 A3 119.42567 A4 120.9091 A5 119.66179 A6 175.6183 A7 120.81386 A8 116.66537 A9 119.93161 A10 119.42567 A11 119.58549 A12 120.9091 A13 119.66173 A14 119.10432 A15 120.3286 A16 120.18086 A17 120.13283 A18 119.10433 A19 120.32862 A20 120.18083 A21 120.1328 D1 -0.2722 D2 0.34364 D3 -0.46196 D4 0.03408 D5 25.77578 D6 -172.71966 D7 144.06444 D8 176.27093 D9 0.34373 D10 179.58621 D11 -0.46199 D12 0.03404 D13 179.95164 D14 -180. D15 -179.42161 D16 -179.2204 D17 -3.50511 D18 -180. D19 -179.42157 D20 -179.22042 。。。。。。 Search did not lower the energy significantly. No lower point found -- try reversing direction. Search did not lower the energy significantly. No lower point found -- switch to scaled steepest descent. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.000 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.025 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.050 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.075 failed. Search did not lower the energy significantly. No lower point found -- switch to steepest descent. Search did not lower the energy significantly. No lower point found -- run aborted. Error termination via Lnk1e in /home/tanxh/g03/l508.exe at Thu Jun 5 21:25:15 2008. Job cpu time: 0 days 5 hours 53 minutes 6.6 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 103 Scr= 1 问题出在哪里呢，求达人相告 |
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