oniom做激发态优化出错

luofh · 发表于 Post on 2020-1-26 05:07:34

输入文件
%chk=D:\Program Files\gs\2019\2\cluster11.chk
%mem=1GB
%nprocshared=4
#p opt oniom(pbe1pbe/6-31g(d,p) td(nstates=5):uff=Qeq)=embedcharge

A2 cluster11 opt td

0 1 0 1 0 1
F             -1 -4.51300000 23.29100000 39.82400000 L
N             -1 -6.32900000 24.50700000 38.79200000 L
C             -1 -7.21100000 25.42200000 39.06600000 L
H             -1 -8.00600000 25.43500000 38.58500000 L
F             -1 -4.00700000 25.06200000 38.53400000 L
O             -1 -4.92900000 25.39300000 40.63700000 L
C             -1 -7.95900000 27.39100000 40.34800000 L
H             -1 -8.70900000 27.47100000 39.80300000 L
C             -1 -6.67400000 23.44800000 37.88800000 L
C             -1 -7.00500000 26.39900000 40.06900000 L
C             -1 -7.89000000 22.80900000 37.99600000 L
H             -1 -8.48700000 23.06300000 38.66100000 L
C             -1 -5.71600000 27.16200000 41.95700000 L
H             -1 -4.96100000 27.09500000 42.49600000 L
C             -1 -7.80400000 28.23900000 41.40500000 L
H             -1 -8.43700000 28.90000000 41.56900000 L
C             -1 -7.36500000 21.38400000 36.10800000 L
N             -1 -6.56600000 28.89500000 43.39300000 L
C             -1 -6.13300000 22.05600000 36.01700000 L
H             -1 -5.53500000 21.81700000 35.34600000 L
C             -1 -5.86000000 26.31900000 40.87800000 L
C             -1 -6.68100000 28.10900000 42.24900000 L
N             -1 -7.71900000 20.38500000 35.24200000 L
C             -1 -5.79400000 23.05300000 36.89200000 L
H             -1 -4.96500000 23.46900000 36.81700000 L
C             -1 -8.22800000 21.79600000 37.12800000 L
H             -1 -9.05200000 21.37600000 37.22100000 L
C             -1 -7.14600000 30.18800000 43.48800000 L
B             -1 -4.90300000 24.55300000 39.46400000 L
C             -1 -5.87000000 28.38900000 44.54400000 L
C             -1 -6.79900000 19.93200000 34.23500000 L
H             -1 -6.53200000 20.67500000 33.68900000 L
H             -1 -7.22600000 19.26900000 33.68600000 L
H             -1 -6.02600000 19.54900000 34.65600000 L
C             -1 -7.88500000 30.51600000 44.59800000 L
H             -1 -8.02800000 29.88100000 45.26200000 L
C             -1 -8.91800000 19.62400000 35.46000000 L
H             -1 -8.93300000 19.30300000 36.36500000 L
H             -1 -8.93900000 18.87900000 34.85600000 L
H             -1 -9.68400000 20.18300000 35.30600000 L
C             -1 -6.97100000 31.12600000 42.50600000 L
H             -1 -6.48100000 30.92000000 41.74300000 L
C             -1 -4.86300000 29.11400000 45.10400000 L
H             -1 -4.60800000 29.92200000 44.72200000 L
C             -1 -8.23700000 32.69500000 43.77700000 L
H             -1 -8.60000000 33.54500000 43.88100000 L
C             -1 -5.53900000 26.76100000 46.24900000 L
H             -1 -5.77700000 25.95100000 46.64000000 L
C             -1 -4.54500000 27.48700000 46.78000000 L
H             -1 -4.08700000 27.17400000 47.52700000 L
C             -1 -8.41300000 31.76900000 44.73300000 L
H             -1 -8.89900000 31.98300000 45.49600000 L
C             -1 -7.52900000 32.38800000 42.65600000 L
H             -1 -7.41900000 33.02600000 41.98900000 L
C             -1 -4.21600000 28.65500000 46.23800000 L
H             -1 -3.54400000 29.16900000 46.62300000 L
C             -1 -6.22700000 27.20800000 45.10900000 L
H             -1 -6.91800000 26.70000000 44.74600000 L
F             -1 5.02300000 11.75500000 39.82400000 L
N             -1 3.20700000 12.97200000 38.79200000 L
C             -1 2.32500000 13.88700000 39.06600000 L
H             -1 1.52900000 13.90000000 38.58500000 L
F             -1 5.52900000 13.52600000 38.53400000 L
O             -1 4.60700000 13.85800000 40.63700000 L
C             -1 1.57600000 15.85600000 40.34800000 L
H             -1 0.82700000 15.93600000 39.80300000 L
C             -1 2.86200000 11.91300000 37.88800000 L
C             -1 2.53100000 14.86400000 40.06900000 L
C             -1 1.64600000 11.27300000 37.99600000 L
H             -1 1.04900000 11.52800000 38.66100000 L
C             -1 3.82000000 15.62700000 41.95700000 L
H             -1 4.57500000 15.55900000 42.49600000 L
C             -1 1.73200000 16.70300000 41.40500000 L
H             -1 1.09900000 17.36500000 41.56900000 L
C             -1 2.17100000 9.84900000 36.10800000 L
N             -1 2.96900000 17.36000000 43.39300000 L
C             -1 3.40300000 10.52000000 36.01700000 L
H             -1 4.00100000 10.28200000 35.34600000 L
C             -1 3.67600000 14.78300000 40.87800000 L
C             -1 2.85500000 16.57400000 42.24900000 L
N             -1 1.81700000 8.84900000 35.24200000 L
C             -1 3.74200000 11.51800000 36.89200000 L
H             -1 4.57100000 11.93400000 36.81700000 L
C             -1 1.30800000 10.26100000 37.12800000 L
H             -1 0.48400000 9.84000000 37.22100000 L
C             -1 2.39000000 18.65200000 43.48800000 L
B             -1 4.63300000 13.01800000 39.46400000 L
C             -1 3.66600000 16.85300000 44.54400000 L
C             -1 2.73600000 8.39700000 34.23500000 L
H             -1 3.00400000 9.13900000 33.68900000 L
H             -1 2.31000000 7.73400000 33.68600000 L
H             -1 3.51000000 8.01400000 34.65600000 L
C             -1 1.65100000 18.98000000 44.59800000 L
H             -1 1.50800000 18.34500000 45.26200000 L
C             -1 0.61800000 8.08900000 35.46000000 L
H             -1 0.60300000 7.76800000 36.36500000 L
H             -1 0.59700000 7.34300000 34.85600000 L
H             -1 -0.14800000 8.64700000 35.30600000 L
C             -1 2.56500000 19.59100000 42.50600000 L
H             -1 3.05500000 19.38500000 41.74300000 L
C             -1 4.67300000 17.57800000 45.10400000 L
H             -1 4.92800000 18.38700000 44.72200000 L
C             -1 1.29900000 21.16000000 43.77700000 L
H             -1 0.93600000 22.01000000 43.88100000 L
C             -1 3.99700000 15.22500000 46.24900000 L
H             -1 3.75900000 14.41600000 46.64000000 L
C             -1 4.99100000 15.95200000 46.78000000 L
H             -1 5.44900000 15.63900000 47.52700000 L
C             -1 1.12300000 20.23400000 44.73300000 L
H             -1 0.63600000 20.44700000 45.49600000 L
C             -1 2.00700000 20.85300000 42.65600000 L
H             -1 2.11700000 21.49000000 41.98900000 L
C             -1 5.32000000 17.11900000 46.23800000 L
H             -1 5.99200000 17.63400000 46.62300000 L
C             -1 3.30900000 15.67200000 45.10900000 L
H             -1 2.61800000 15.16500000 44.74600000 L
F             0 1.86500000 23.29100000 39.82400000 H
N             0 0.04900000 24.50700000 38.79200000 H
C             0 -0.83300000 25.42200000 39.06600000 H
H             0 -1.62800000 25.43500000 38.58500000 H
F             0 2.37100000 25.06200000 38.53400000 H
O             0 1.44900000 25.39300000 40.63700000 H
C             0 -1.58100000 27.39100000 40.34800000 H
H             0 -2.33100000 27.47100000 39.80300000 H
C             0 -0.29600000 23.44800000 37.88800000 H
C             0 -0.62700000 26.39900000 40.06900000 H
C             0 -1.51100000 22.80900000 37.99600000 H
H             0 -2.10900000 23.06300000 38.66100000 H
C             0 0.66300000 27.16200000 41.95700000 H
H             0 1.41800000 27.09500000 42.49600000 H
C             0 -1.42600000 28.23900000 41.40500000 H
H             0 -2.05900000 28.90000000 41.56900000 H
C             0 -0.98700000 21.38400000 36.10800000 H
N             0 -0.18800000 28.89500000 43.39300000 H
C             0 0.24500000 22.05600000 36.01700000 H
H             0 0.84400000 21.81700000 35.34600000 H
C             0 0.51800000 26.31900000 40.87800000 H
C             0 -0.30300000 28.10900000 42.24900000 H
N             0 -1.34100000 20.38500000 35.24200000 H
C             0 0.58400000 23.05300000 36.89200000 H
H             0 1.41300000 23.46900000 36.81700000 H
C             0 -1.85000000 21.79600000 37.12800000 H
H             0 -2.67400000 21.37600000 37.22100000 H
C             0 -0.76700000 30.18800000 43.48800000 H
B             0 1.47600000 24.55300000 39.46400000 H
C             0 0.50800000 28.38900000 44.54400000 H
C             0 -0.42100000 19.93200000 34.23500000 H
H             0 -0.15400000 20.67500000 33.68900000 H
H             0 -0.84800000 19.26900000 33.68600000 H
H             0 0.35200000 19.54900000 34.65600000 H
C             0 -1.50700000 30.51600000 44.59800000 H
H             0 -1.64900000 29.88100000 45.26200000 H
C             0 -2.54000000 19.62400000 35.46000000 H
H             0 -2.55500000 19.30300000 36.36500000 H
H             0 -2.56100000 18.87900000 34.85600000 H
H             0 -3.30500000 20.18300000 35.30600000 H
C             0 -0.59300000 31.12600000 42.50600000 H
H             0 -0.10300000 30.92000000 41.74300000 H
C             0 1.51500000 29.11400000 45.10400000 H
H             0 1.77000000 29.92200000 44.72200000 H
C             0 -1.85900000 32.69500000 43.77700000 H
H             0 -2.22100000 33.54500000 43.88100000 H
C             0 0.83900000 26.76100000 46.24900000 H
H             0 0.60200000 25.95100000 46.64000000 H
C             0 1.83300000 27.48700000 46.78000000 H
H             0 2.29100000 27.17400000 47.52700000 H
C             0 -2.03500000 31.76900000 44.73300000 H
H             0 -2.52100000 31.98300000 45.49600000 H
C             0 -1.15100000 32.38800000 42.65600000 H
H             0 -1.04100000 33.02600000 41.98900000 H
C             0 2.16300000 28.65500000 46.23800000 H
H             0 2.83500000 29.16900000 46.62300000 H
C             0 0.15100000 27.20800000 45.10900000 H
H             -1 -0.54000000 26.70000000 44.74600000 H
F             -1 -1.29200000 34.82600000 39.82400000 L
N             -1 -3.10900000 36.04300000 38.79200000 L
C             -1 -3.99000000 36.95700000 39.06600000 L
H             -1 -4.78600000 36.97000000 38.58500000 L
F             -1 -0.78700000 36.59700000 38.53400000 L
O             -1 -1.70800000 36.92900000 40.63700000 L
C             -1 -4.73900000 38.92600000 40.34800000 L
H             -1 -5.48800000 39.00700000 39.80300000 L
C             -1 -3.45300000 34.98400000 37.88800000 L
C             -1 -3.78400000 37.93500000 40.06900000 L
C             -1 -4.66900000 34.34400000 37.99600000 L
H             -1 -5.26600000 34.59900000 38.66100000 L
C             -1 -2.49500000 38.69800000 41.95700000 L
H             -1 -1.74000000 38.63000000 42.49600000 L
C             -1 -4.58400000 39.77400000 41.40500000 L
H             -1 -5.21600000 40.43500000 41.56900000 L
C             -1 -4.14500000 32.92000000 36.10800000 L
N             -1 -3.34600000 40.43000000 43.39300000 L
C             -1 -2.91300000 33.59100000 36.01700000 L
H             -1 -2.31400000 33.35300000 35.34600000 L
C             -1 -2.64000000 37.85400000 40.87800000 L
C             -1 -3.46100000 39.64500000 42.24900000 L
N             -1 -4.49800000 31.92000000 35.24200000 L
C             -1 -2.57300000 34.58900000 36.89200000 L
H             -1 -1.74500000 35.00500000 36.81700000 L
C             -1 -5.00800000 33.33200000 37.12800000 L
H             -1 -5.83200000 32.91100000 37.22100000 L
C             -1 -3.92500000 41.72300000 43.48800000 L
B             -1 -1.68200000 36.08800000 39.46400000 L
C             -1 -2.64900000 39.92400000 44.54400000 L
C             -1 -3.57900000 31.46800000 34.23500000 L
H             -1 -3.31100000 32.21000000 33.68900000 L
H             -1 -4.00600000 30.80500000 33.68600000 L
H             -1 -2.80600000 31.08500000 34.65600000 L
C             -1 -4.66500000 42.05100000 44.59800000 L
H             -1 -4.80700000 41.41600000 45.26200000 L
C             -1 -5.69700000 31.16000000 35.46000000 L
H             -1 -5.71300000 30.83900000 36.36500000 L
H             -1 -5.71800000 30.41400000 34.85600000 L
H             -1 -6.46300000 31.71800000 35.30600000 L
C             -1 -3.75000000 42.66200000 42.50600000 L
H             -1 -3.26100000 42.45600000 41.74300000 L
C             -1 -1.64300000 40.64900000 45.10400000 L
H             -1 -1.38800000 41.45700000 44.72200000 L
C             -1 -5.01700000 44.23000000 43.77700000 L
H             -1 -5.37900000 45.08000000 43.88100000 L
C             -1 -2.31900000 38.29600000 46.24900000 L
H             -1 -2.55600000 37.48700000 46.64000000 L
C             -1 -1.32500000 39.02300000 46.78000000 L
H             -1 -0.86700000 38.71000000 47.52700000 L
C             -1 -5.19200000 43.30500000 44.73300000 L
H             -1 -5.67900000 43.51800000 45.49600000 L
C             -1 -4.30900000 43.92300000 42.65600000 L
H             -1 -4.19800000 44.56100000 41.98900000 L
C             -1 -0.99500000 40.19000000 46.23800000 L
H             -1 -0.32300000 40.70400000 46.62300000 L
C             -1 -3.00700000 38.74300000 45.10900000 L
H             -1 -3.69700000 38.23600000 44.74600000 L
F             -1 8.24300000 23.29100000 39.82400000 L
N             -1 6.42700000 24.50700000 38.79200000 L
C             -1 5.54500000 25.42200000 39.06600000 L
H             -1 4.75000000 25.43500000 38.58500000 L
F             -1 8.74900000 25.06200000 38.53400000 L
O             -1 7.82700000 25.39300000 40.63700000 L
C             -1 4.79700000 27.39100000 40.34800000 L
H             -1 4.04700000 27.47100000 39.80300000 L
C             -1 6.08200000 23.44800000 37.88800000 L
C             -1 5.75100000 26.39900000 40.06900000 L
C             -1 4.86700000 22.80900000 37.99600000 L
H             -1 4.26900000 23.06300000 38.66100000 L
C             -1 7.04100000 27.16200000 41.95700000 L
H             -1 7.79600000 27.09500000 42.49600000 L
C             -1 4.95200000 28.23900000 41.40500000 L
H             -1 4.31900000 28.90000000 41.56900000 L
C             -1 5.39100000 21.38400000 36.10800000 L
N             -1 6.19000000 28.89500000 43.39300000 L
C             -1 6.62300000 22.05600000 36.01700000 L
H             -1 7.22200000 21.81700000 35.34600000 L
C             -1 6.89600000 26.31900000 40.87800000 L
C             -1 6.07500000 28.10900000 42.24900000 L
N             -1 5.03700000 20.38500000 35.24200000 L
C             -1 6.96300000 23.05300000 36.89200000 L
H             -1 7.79100000 23.46900000 36.81700000 L
C             -1 4.52800000 21.79600000 37.12800000 L
H             -1 3.70400000 21.37600000 37.22100000 L
C             -1 5.61100000 30.18800000 43.48800000 L
B             -1 7.85400000 24.55300000 39.46400000 L
C             -1 6.88600000 28.38900000 44.54400000 L
C             -1 5.95700000 19.93200000 34.23500000 L
H             -1 6.22500000 20.67500000 33.68900000 L
H             -1 5.53000000 19.26900000 33.68600000 L
H             -1 6.73000000 19.54900000 34.65600000 L
C             -1 4.87100000 30.51600000 44.59800000 L
H             -1 4.72900000 29.88100000 45.26200000 L
C             -1 3.83900000 19.62400000 35.46000000 L
H             -1 3.82300000 19.30300000 36.36500000 L
H             -1 3.81800000 18.87900000 34.85600000 L
H             -1 3.07300000 20.18300000 35.30600000 L
C             -1 5.78500000 31.12600000 42.50600000 L
H             -1 6.27500000 30.92000000 41.74300000 L
C             -1 7.89300000 29.11400000 45.10400000 L
H             -1 8.14800000 29.92200000 44.72200000 L
C             -1 4.51900000 32.69500000 43.77700000 L
H             -1 4.15700000 33.54500000 43.88100000 L
C             -1 7.21700000 26.76100000 46.24900000 L
H             -1 6.98000000 25.95100000 46.64000000 L
C             -1 8.21100000 27.48700000 46.78000000 L
H             -1 8.66900000 27.17400000 47.52700000 L
C             -1 4.34400000 31.76900000 44.73300000 L
H             -1 3.85700000 31.98300000 45.49600000 L
C             -1 5.22700000 32.38800000 42.65600000 L
H             -1 5.33700000 33.02600000 41.98900000 L
C             -1 8.54100000 28.65500000 46.23800000 L
H             -1 9.21300000 29.16900000 46.62300000 L
C             -1 6.52900000 27.20800000 45.10900000 L
H             -1 5.83800000 26.70000000 44.74600000 L
F             -1 -9.46500000 16.34200000 34.64500000 L
N             -1 -7.64800000 15.12500000 35.67700000 L
C             -1 -6.76700000 14.21100000 35.40300000 L
H             -1 -5.97100000 14.19800000 35.88500000 L
F             -1 -9.97000000 14.57100000 35.93500000 L
O             -1 -9.04900000 14.23900000 33.83200000 L
C             -1 -6.01800000 12.24200000 34.12100000 L
H             -1 -5.26900000 12.16200000 34.66600000 L
C             -1 -7.30400000 16.18500000 36.58100000 L
C             -1 -6.97300000 13.23400000 34.40100000 L
C             -1 -6.08800000 16.82400000 36.47400000 L
H             -1 -5.49100000 16.56900000 35.80800000 L
C             -1 -8.26200000 12.47000000 32.51200000 L
H             -1 -9.01700000 12.53800000 31.97300000 L
C             -1 -6.17300000 11.39400000 33.06400000 L
H             -1 -5.54100000 10.73300000 32.90000000 L
C             -1 -6.61200000 18.24800000 38.36100000 L
N             -1 -7.41100000 10.73800000 31.07600000 L
C             -1 -7.84400000 17.57700000 38.45200000 L
H             -1 -8.44300000 17.81600000 39.12300000 L
C             -1 -8.11700000 13.31400000 33.59100000 L
C             -1 -7.29600000 11.52400000 32.22000000 L
N             -1 -6.25800000 19.24800000 39.22800000 L
C             -1 -8.18400000 16.58000000 37.57800000 L
H             -1 -9.01200000 16.16400000 37.65200000 L
C             -1 -5.74900000 17.83600000 37.34200000 L
H             -1 -4.92500000 18.25700000 37.24800000 L
C             -1 -6.83200000 9.44500000 30.98100000 L
B             -1 -9.07500000 15.08000000 35.00500000 L
C             -1 -8.10800000 11.24400000 29.92600000 L
C             -1 -7.17800000 19.70100000 40.23500000 L
H             -1 -7.44600000 18.95800000 40.78100000 L
H             -1 -6.75100000 20.36400000 40.78300000 L
H             -1 -7.95100000 20.08400000 39.81300000 L
C             -1 -6.09200000 9.11700000 29.87100000 L
H             -1 -5.95000000 9.75200000 29.20700000 L
C             -1 -5.06000000 20.00900000 39.00900000 L
H             -1 -5.04400000 20.32900000 38.10400000 L
H             -1 -5.03900000 20.75400000 39.61300000 L
H             -1 -4.29400000 19.45000000 39.16300000 L
C             -1 -7.00700000 8.50600000 31.96300000 L
H             -1 -7.49600000 8.71300000 32.72600000 L
C             -1 -9.11400000 10.51900000 29.36500000 L
H             -1 -9.36900000 9.71100000 29.74700000 L
C             -1 -5.74000000 6.93800000 30.69200000 L
H             -1 -5.37800000 6.08800000 30.58900000 L
C             -1 -8.43800000 12.87200000 28.22000000 L
H             -1 -8.20100000 13.68100000 27.82900000 L
C             -1 -9.43200000 12.14600000 27.68900000 L
H             -1 -9.89000000 12.45800000 26.94200000 L
C             -1 -5.56500000 7.86400000 29.73600000 L
H             -1 -5.07800000 7.65000000 28.97300000 L
C             -1 -6.44800000 7.24500000 31.81300000 L
H             -1 -6.55900000 6.60700000 32.48000000 L
C             -1 -9.76200000 10.97800000 28.23100000 L
H             -1  -10.43400000 10.46400000 27.84600000 L
C             -1 -7.75000000 12.42500000 29.36000000 L
H             -1 -7.06000000 12.93200000 29.72300000 L
F             -1 -3.08600000 16.34200000 34.64500000 L
N             -1 -1.27000000 15.12500000 35.67700000 L
C             -1 -0.38800000 14.21100000 35.40300000 L
H             -1 0.40700000 14.19800000 35.88500000 L
F             -1 -3.59200000 14.57100000 35.93500000 L
O             -1 -2.67000000 14.23900000 33.83200000 L
C             -1 0.36000000 12.24200000 34.12100000 L
H             -1 1.11000000 12.16200000 34.66600000 L
C             -1 -0.92500000 16.18500000 36.58100000 L
C             -1 -0.59400000 13.23400000 34.40100000 L
C             -1 0.29000000 16.82400000 36.47400000 L
H             -1 0.88800000 16.56900000 35.80800000 L
C             -1 -1.88400000 12.47000000 32.51200000 L
H             -1 -2.63900000 12.53800000 31.97300000 L
C             -1 0.20500000 11.39400000 33.06400000 L
H             -1 0.83800000 10.73300000 32.90000000 L
C             -1 -0.23400000 18.24800000 38.36100000 L
N             -1 -1.03300000 10.73800000 31.07600000 L
C             -1 -1.46600000 17.57700000 38.45200000 L
H             -1 -2.06500000 17.81600000 39.12300000 L
C             -1 -1.73900000 13.31400000 33.59100000 L
C             -1 -0.91800000 11.52400000 32.22000000 L
N             -1 0.12000000 19.24800000 39.22800000 L
C             -1 -1.80500000 16.58000000 37.57800000 L
H             -1 -2.63400000 16.16400000 37.65200000 L
C             -1 0.62900000 17.83600000 37.34200000 L
H             -1 1.45300000 18.25700000 37.24800000 L
C             -1 -0.45400000 9.44500000 30.98100000 L
B             -1 -2.69700000 15.08000000 35.00500000 L
C             -1 -1.72900000 11.24400000 29.92600000 L
C             -1 -0.80000000 19.70100000 40.23500000 L
H             -1 -1.06800000 18.95800000 40.78100000 L
H             -1 -0.37300000 20.36400000 40.78300000 L
H             -1 -1.57300000 20.08400000 39.81300000 L
C             -1 0.28600000 9.11700000 29.87100000 L
H             -1 0.42800000 9.75200000 29.20700000 L
C             -1 1.31800000 20.00900000 39.00900000 L
H             -1 1.33400000 20.32900000 38.10400000 L
H             -1 1.34000000 20.75400000 39.61300000 L
H             -1 2.08400000 19.45000000 39.16300000 L
C             -1 -0.62800000 8.50600000 31.96300000 L
H             -1 -1.11800000 8.71300000 32.72600000 L
C             -1 -2.73600000 10.51900000 29.36500000 L
H             -1 -2.99100000 9.71100000 29.74700000 L
C             -1 0.63800000 6.93800000 30.69200000 L
H             -1 1.00000000 6.08800000 30.58900000 L
C             -1 -2.06000000 12.87200000 28.22000000 L
H             -1 -1.82300000 13.68100000 27.82900000 L
C             -1 -3.05400000 12.14600000 27.68900000 L
H             -1 -3.51200000 12.45800000 26.94200000 L
C             -1 0.81400000 7.86400000 29.73600000 L
H             -1 1.30000000 7.65000000 28.97300000 L
C             -1 -0.07000000 7.24500000 31.81300000 L
H             -1 -0.18000000 6.60700000 32.48000000 L
C             -1 -3.38400000 10.97800000 28.23100000 L
H             -1 -4.05600000 10.46400000 27.84600000 L
C             -1 -1.37200000 12.42500000 29.36000000 L
H             -1 -0.68100000 12.93200000 29.72300000 L
F             -1 -6.24400000 27.87800000 34.64500000 L
N             -1 -4.42800000 26.66100000 35.67700000 L
C             -1 -3.54600000 25.74600000 35.40300000 L
H             -1 -2.75100000 25.73300000 35.88500000 L
F             -1 -6.75000000 26.10700000 35.93500000 L
O             -1 -5.82800000 25.77500000 33.83200000 L
C             -1 -2.79700000 23.77700000 34.12100000 L
H             -1 -2.04800000 23.69700000 34.66600000 L
C             -1 -4.08300000 27.72000000 36.58100000 L
C             -1 -3.75200000 24.76900000 34.40100000 L
C             -1 -2.86700000 28.36000000 36.47400000 L
H             -1 -2.27000000 28.10500000 35.80800000 L
C             -1 -5.04100000 24.00600000 32.51200000 L
H             -1 -5.79600000 24.07400000 31.97300000 L
C             -1 -2.95300000 22.93000000 33.06400000 L
H             -1 -2.32000000 22.26800000 32.90000000 L
C             -1 -3.39200000 29.78400000 38.36100000 L
N             -1 -4.19100000 22.27300000 31.07600000 L
C             -1 -4.62400000 29.11300000 38.45200000 L
H             -1 -5.22200000 29.35100000 39.12300000 L
C             -1 -4.89700000 24.85000000 33.59100000 L
C             -1 -4.07600000 23.05900000 32.22000000 L
N             -1 -3.03800000 30.78400000 39.22800000 L
C             -1 -4.96300000 28.11500000 37.57800000 L
H             -1 -5.79200000 27.69900000 37.65200000 L
C             -1 -2.52900000 29.37200000 37.34200000 L
H             -1 -1.70500000 29.79300000 37.24800000 L
C             -1 -3.61100000 20.98000000 30.98100000 L
B             -1 -5.85400000 26.61500000 35.00500000 L
C             -1 -4.88700000 22.78000000 29.92600000 L
C             -1 -3.95800000 31.23600000 40.23500000 L
H             -1 -4.22500000 30.49400000 40.78100000 L
H             -1 -3.53100000 31.89900000 40.78300000 L
H             -1 -4.73100000 31.61900000 39.81300000 L
C             -1 -2.87200000 20.65300000 29.87100000 L
H             -1 -2.72900000 21.28700000 29.20700000 L
C             -1 -1.83900000 31.54400000 39.00900000 L
H             -1 -1.82400000 31.86500000 38.10400000 L
H             -1 -1.81800000 32.29000000 39.61300000 L
H             -1 -1.07300000 30.98600000 39.16300000 L
C             -1 -3.78600000 20.04200000 31.96300000 L
H             -1 -4.27600000 20.24800000 32.72600000 L
C             -1 -5.89400000 22.05500000 29.36500000 L
H             -1 -6.14900000 21.24600000 29.74700000 L
C             -1 -2.52000000 18.47300000 30.69200000 L
H             -1 -2.15700000 17.62300000 30.58900000 L
C             -1 -5.21800000 24.40800000 28.22000000 L
H             -1 -4.98000000 25.21700000 27.82900000 L
C             -1 -6.21200000 23.68100000 27.68900000 L
H             -1 -6.67000000 23.99400000 26.94200000 L
C             -1 -2.34400000 19.39900000 29.73600000 L
H             -1 -1.85800000 19.18600000 28.97300000 L
C             -1 -3.22800000 18.78000000 31.81300000 L
H             -1 -3.33800000 18.14200000 32.48000000 L
C             -1 -6.54100000 22.51400000 28.23100000 L
H             -1 -7.21300000 21.99900000 27.84600000 L
C             -1 -4.53000000 23.96100000 29.36000000 L
H             -1 -3.83900000 24.46800000 29.72300000 L
F             -1 0.13400000 27.87800000 34.64500000 L
N             -1 1.95100000 26.66100000 35.67700000 L
C             -1 2.83200000 25.74600000 35.40300000 L
H             -1 3.62800000 25.73300000 35.88500000 L
F             -1 -0.37200000 26.10700000 35.93500000 L
O             -1 0.55000000 25.77500000 33.83200000 L
C             -1 3.58100000 23.77700000 34.12100000 L
H             -1 4.33000000 23.69700000 34.66600000 L
C             -1 2.29500000 27.72000000 36.58100000 L
C             -1 2.62600000 24.76900000 34.40100000 L
C             -1 3.51100000 28.36000000 36.47400000 L
H             -1 4.10800000 28.10500000 35.80800000 L
C             -1 1.33700000 24.00600000 32.51200000 L
H             -1 0.58200000 24.07400000 31.97300000 L
C             -1 3.42500000 22.93000000 33.06400000 L
H             -1 4.05800000 22.26800000 32.90000000 L
C             -1 2.98700000 29.78400000 38.36100000 L
N             -1 2.18800000 22.27300000 31.07600000 L
C             -1 1.75400000 29.11300000 38.45200000 L
H             -1 1.15600000 29.35100000 39.12300000 L
C             -1 1.48200000 24.85000000 33.59100000 L
C             -1 2.30200000 23.05900000 32.22000000 L
N             -1 3.34000000 30.78400000 39.22800000 L
C             -1 1.41500000 28.11500000 37.57800000 L
H             -1 0.58700000 27.69900000 37.65200000 L
C             -1 3.84900000 29.37200000 37.34200000 L
H             -1 4.67300000 29.79300000 37.24800000 L
C             -1 2.76700000 20.98000000 30.98100000 L
B             -1 0.52400000 26.61500000 35.00500000 L
C             -1 1.49100000 22.78000000 29.92600000 L
C             -1 2.42100000 31.23600000 40.23500000 L
H             -1 2.15300000 30.49400000 40.78100000 L
H             -1 2.84700000 31.89900000 40.78300000 L
H             -1 1.64800000 31.61900000 39.81300000 L
C             -1 3.50700000 20.65300000 29.87100000 L
H             -1 3.64900000 21.28700000 29.20700000 L
C             -1 4.53900000 31.54400000 39.00900000 L
H             -1 4.55400000 31.86500000 38.10400000 L
H             -1 4.56000000 32.29000000 39.61300000 L
H             -1 5.30500000 30.98600000 39.16300000 L
C             -1 2.59200000 20.04200000 31.96300000 L
H             -1 2.10300000 20.24800000 32.72600000 L
C             -1 0.48400000 22.05500000 29.36500000 L
H             -1 0.22900000 21.24600000 29.74700000 L
C             -1 3.85900000 18.47300000 30.69200000 L
H             -1 4.22100000 17.62300000 30.58900000 L
C             -1 1.16100000 24.40800000 28.22000000 L
H             -1 1.39800000 25.21700000 27.82900000 L
C             -1 0.16600000 23.68100000 27.68900000 L
H             -1 -0.29200000 23.99400000 26.94200000 L
C             -1 4.03400000 19.39900000 29.73600000 L
H             -1 4.52100000 19.18600000 28.97300000 L
C             -1 3.15100000 18.78000000 31.81300000 L
H             -1 3.04000000 18.14200000 32.48000000 L
C             -1 -0.16300000 22.51400000 28.23100000 L
H             -1 -0.83500000 21.99900000 27.84600000 L
C             -1 1.84800000 23.96100000 29.36000000 L
H             -1 2.53900000 24.46800000 29.72300000 L
F             -1 -1.79700000 26.25000000 53.26200000 L
N             -1 0.01900000 25.03400000 54.29400000 L
C             -1 0.90100000 24.11900000 54.02100000 L
H             -1 1.69600000 24.10600000 54.50200000 L
F             -1 -2.30300000 24.47900000 54.55200000 L
O             -1 -1.38100000 24.14800000 52.44900000 L
C             -1 1.64900000 22.15000000 52.73900000 L
H             -1 2.39900000 22.07000000 53.28300000 L
C             -1 0.36400000 26.09300000 55.19800000 L
C             -1 0.69500000 23.14200000 53.01800000 L
C             -1 1.58000000 26.73200000 55.09100000 L
H             -1 2.17700000 26.47800000 54.42500000 L
C             -1 -0.59400000 22.37900000 51.12900000 L
H             -1 -1.35000000 22.44600000 50.59000000 L
C             -1 1.49400000 21.30200000 51.68200000 L
H             -1 2.12700000 20.64100000 51.51800000 L
C             -1 1.05500000 28.15700000 56.97800000 L
N             -1 0.25600000 20.64600000 49.69300000 L
C             -1 -0.17700000 27.48500000 57.06900000 L
H             -1 -0.77500000 27.72400000 57.74000000 L
C             -1 -0.45000000 23.22200000 52.20900000 L
C             -1 0.37100000 21.43200000 50.83800000 L
N             -1 1.40900000 29.15700000 57.84500000 L
C             -1 -0.51600000 26.48800000 56.19500000 L
H             -1 -1.34500000 26.07200000 56.27000000 L
C             -1 1.91800000 27.74500000 55.95900000 L
H             -1 2.74200000 28.16600000 55.86500000 L
C             -1 0.83500000 19.35300000 49.59800000 L
B             -1 -1.40800000 24.98800000 53.62200000 L
C             -1 -0.44000000 21.15200000 48.54300000 L
C             -1 0.48900000 29.60900000 58.85200000 L
H             -1 0.22200000 28.86600000 59.39800000 L
H             -1 0.91600000 30.27200000 59.40000000 L
H             -1 -0.28400000 29.99200000 58.43100000 L
C             -1 1.57500000 19.02500000 48.48800000 L
H             -1 1.71800000 19.66000000 47.82400000 L
C             -1 2.60800000 29.91700000 57.62600000 L
H             -1 2.62300000 30.23800000 56.72200000 L
H             -1 2.62900000 30.66200000 58.23100000 L
H             -1 3.37400000 29.35800000 57.78000000 L
C             -1 0.66100000 18.41500000 50.58000000 L
H             -1 0.17100000 18.62100000 51.34300000 L
C             -1 -1.44700000 20.42700000 47.98300000 L
H             -1 -1.70200000 19.61900000 48.36500000 L
C             -1 1.92700000 16.84600000 49.31000000 L
H             -1 2.29000000 15.99600000 49.20600000 L
C             -1 -0.77100000 22.78000000 46.83700000 L
H             -1 -0.53300000 23.59000000 46.44700000 L
C             -1 -1.76500000 22.05400000 46.30600000 L
H             -1 -2.22300000 22.36700000 45.56000000 L
C             -1 2.10300000 17.77200000 48.35300000 L
H             -1 2.58900000 17.55800000 47.59000000 L
C             -1 1.21900000 17.15300000 50.43100000 L
H             -1 1.10900000 16.51500000 51.09700000 L
C             -1 -2.09400000 20.88600000 46.84900000 L
H             -1 -2.76600000 20.37200000 46.46300000 L
C             -1 -0.08300000 22.33300000 47.97800000 L
H             -1 0.60800000 22.84100000 48.34000000 L
F             -1 -4.95500000 37.78600000 53.26200000 L
N             -1 -3.13800000 36.56900000 54.29400000 L
C             -1 -2.25700000 35.65400000 54.02100000 L
H             -1 -1.46100000 35.64100000 54.50200000 L
F             -1 -5.46100000 36.01500000 54.55200000 L
O             -1 -4.53900000 35.68300000 52.44900000 L
C             -1 -1.50800000 33.68500000 52.73900000 L
H             -1 -0.75900000 33.60500000 53.28300000 L
C             -1 -2.79400000 37.62800000 55.19800000 L
C             -1 -2.46300000 34.67700000 53.01800000 L
C             -1 -1.57800000 38.26800000 55.09100000 L
H             -1 -0.98100000 38.01300000 54.42500000 L
C             -1 -3.75200000 33.91400000 51.12900000 L
H             -1 -4.50700000 33.98200000 50.59000000 L
C             -1 -1.66400000 32.83800000 51.68200000 L
H             -1 -1.03100000 32.17600000 51.51800000 L
C             -1 -2.10200000 39.69200000 56.97800000 L
N             -1 -2.90100000 32.18100000 49.69300000 L
C             -1 -3.33500000 39.02100000 57.06900000 L
H             -1 -3.93300000 39.25900000 57.74000000 L
C             -1 -3.60700000 34.75800000 52.20900000 L
C             -1 -2.78700000 32.96700000 50.83800000 L
N             -1 -1.74900000 40.69200000 57.84500000 L
C             -1 -3.67400000 38.02300000 56.19500000 L
H             -1 -4.50200000 37.60700000 56.27000000 L
C             -1 -1.23900000 39.28000000 55.95900000 L
H             -1 -0.41600000 39.70100000 55.86500000 L
C             -1 -2.32200000 30.88900000 49.59800000 L
B             -1 -4.56500000 36.52400000 53.62200000 L
C             -1 -3.59800000 32.68800000 48.54300000 L
C             -1 -2.66800000 41.14400000 58.85200000 L
H             -1 -2.93600000 40.40200000 59.39800000 L
H             -1 -2.24200000 41.80700000 59.40000000 L
H             -1 -3.44100000 41.52700000 58.43100000 L
C             -1 -1.58200000 30.56100000 48.48800000 L
H             -1 -1.44000000 31.19600000 47.82400000 L
C             -1 -0.55000000 41.45200000 57.62600000 L
H             -1 -0.53500000 41.77300000 56.72200000 L
H             -1 -0.52900000 42.19800000 58.23100000 L
H             -1 0.21600000 40.89400000 57.78000000 L
C             -1 -2.49700000 29.95000000 50.58000000 L
H             -1 -2.98600000 30.15600000 51.34300000 L
C             -1 -4.60500000 31.96300000 47.98300000 L
H             -1 -4.86000000 31.15500000 48.36500000 L
C             -1 -1.23000000 28.38200000 49.31000000 L
H             -1 -0.86800000 27.53200000 49.20600000 L
C             -1 -3.92800000 34.31600000 46.83700000 L
H             -1 -3.69100000 35.12500000 46.44700000 L
C             -1 -4.92300000 33.58900000 46.30600000 L
H             -1 -5.38100000 33.90200000 45.56000000 L
C             -1 -1.05500000 29.30700000 48.35300000 L
H             -1 -0.56800000 29.09400000 47.59000000 L
C             -1 -1.93800000 28.68800000 50.43100000 L
H             -1 -2.04900000 28.05100000 51.09700000 L
C             -1 -5.25200000 32.42200000 46.84900000 L
H             -1 -5.92400000 31.90700000 46.46300000 L
C             -1 -3.24000000 33.86900000 47.97800000 L
H             -1 -2.55000000 34.37600000 48.34000000 L
F             -1 1.42300000 37.78600000 53.26200000 L
N             -1 3.24000000 36.56900000 54.29400000 L
C             -1 4.12100000 35.65400000 54.02100000 L
H             -1 4.91700000 35.64100000 54.50200000 L
F             -1 0.91800000 36.01500000 54.55200000 L
O             -1 1.83900000 35.68300000 52.44900000 L
C             -1 4.87000000 33.68500000 52.73900000 L
H             -1 5.61900000 33.60500000 53.28300000 L
C             -1 3.58400000 37.62800000 55.19800000 L
C             -1 3.91500000 34.67700000 53.01800000 L
C             -1 4.80000000 38.26800000 55.09100000 L
H             -1 5.39700000 38.01300000 54.42500000 L
C             -1 2.62600000 33.91400000 51.12900000 L
H             -1 1.87100000 33.98200000 50.59000000 L
C             -1 4.71500000 32.83800000 51.68200000 L
H             -1 5.34700000 32.17600000 51.51800000 L
C             -1 4.27600000 39.69200000 56.97800000 L
N             -1 3.47700000 32.18100000 49.69300000 L
C             -1 3.04400000 39.02100000 57.06900000 L
H             -1 2.44500000 39.25900000 57.74000000 L
C             -1 2.77100000 34.75800000 52.20900000 L
C             -1 3.59200000 32.96700000 50.83800000 L
N             -1 4.63000000 40.69200000 57.84500000 L
C             -1 2.70400000 38.02300000 56.19500000 L
H             -1 1.87600000 37.60700000 56.27000000 L
C             -1 5.13900000 39.28000000 55.95900000 L
H             -1 5.96300000 39.70100000 55.86500000 L
C             -1 4.05600000 30.88900000 49.59800000 L
B             -1 1.81300000 36.52400000 53.62200000 L
C             -1 2.78000000 32.68800000 48.54300000 L
C             -1 3.71000000 41.14400000 58.85200000 L
H             -1 3.44200000 40.40200000 59.39800000 L
H             -1 4.13700000 41.80700000 59.40000000 L
H             -1 2.93700000 41.52700000 58.43100000 L
C             -1 4.79600000 30.56100000 48.48800000 L
H             -1 4.93800000 31.19600000 47.82400000 L
C             -1 5.82800000 41.45200000 57.62600000 L
H             -1 5.84400000 41.77300000 56.72200000 L
H             -1 5.84900000 42.19800000 58.23100000 L
H             -1 6.59400000 40.89400000 57.78000000 L
C             -1 3.88100000 29.95000000 50.58000000 L
H             -1 3.39200000 30.15600000 51.34300000 L
C             -1 1.77400000 31.96300000 47.98300000 L
H             -1 1.51900000 31.15500000 48.36500000 L
C             -1 5.14800000 28.38200000 49.31000000 L
H             -1 5.51000000 27.53200000 49.20600000 L
C             -1 2.45000000 34.31600000 46.83700000 L
H             -1 2.68700000 35.12500000 46.44700000 L
C             -1 1.45600000 33.58900000 46.30600000 L
H             -1 0.99800000 33.90200000 45.56000000 L
C             -1 5.32300000 29.30700000 48.35300000 L
H             -1 5.81000000 29.09400000 47.59000000 L
C             -1 4.44000000 28.68800000 50.43100000 L
H             -1 4.32900000 28.05100000 51.09700000 L
C             -1 1.12600000 32.42200000 46.84900000 L
H             -1 0.45400000 31.90700000 46.46300000 L
C             -1 3.13800000 33.86900000 47.97800000 L
H             -1 3.82800000 34.37600000 48.34000000 L

输出：
RFO step:  Lambda=-5.48066170D-01 EMin= 9.15598721D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.436
Iteration  1 RMS(Cart)=  0.03452526 RMS(Int)=  0.00008323
Iteration  2 RMS(Cart)=  0.00023680 RMS(Int)=  0.00000158
Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000158
Freezing 1 or 2 QM atoms currently not implemented when part of the MM region is frozen.
Change constraints to run
Error termination via Lnk1e in D:\Program files\G09W\l103.exe at Sun Jan 26 02:20:42 2020.
Job cpu time:  0 days  2 hours 52 minutes  9.0 seconds.
File lengths (MBytes):  RWF= 1067 Int=    0 D2E=    0 Chk= 213 Scr=    1

构型团簇用vmd取自晶体cif文件

sobereva · 发表于 Post on 2020-1-26 18:52:05

把冻结设置去掉，报错提示明确说了
Freezing 1 or 2 QM atoms currently not implemented when part of the MM region is frozen

luofh · 发表于 Post on 2020-1-26 19:40:59

本帖最后由 luofh 于 2020-1-27 00:39 编辑

sobereva 发表于 2020-1-26 18:52
把冻结设置去掉，报错提示明确说了
Freezing 1 or 2 QM atoms currently not implemented when part of th ...

感谢sob老师的解答！

		自动登录 Automatic login	找回密码 Forget password
密码 Password			注册 Register

[Gaussian/gview] oniom做激发态优化出错

浏览过的版块