续上：：：：
.mol文件是:
---------------------
BASIS
6-31G*
-----
-----
2
6.0 66
C -3.802679 -11.176961 -1.205503
C -5.100718 -8.941566 -0.748898
C -7.753348 -9.003028 -0.656813
C -9.009070 -11.282589 -0.992091
C -7.707133 -13.521107 -1.429794
C -5.086722 -13.431847 -1.538484
C -3.741632 -6.612752 -0.405798
C -2.614043 -4.682233 -0.153879
C -1.287206 -2.320051 0.001204
C -2.646165 -0.039905 0.021650
C -1.355664 2.266444 0.000321
C 1.297998 2.303316 0.021021
C 2.650630 0.033444 -0.000813
C 1.355219 -2.282750 0.022594
C 2.612185 4.672569 0.174715
C 3.666749 6.643722 0.427380
C 4.945675 9.016445 0.774263
C 3.639475 11.314219 0.645316
C 4.948248 13.573877 0.988599
C 7.520777 13.613122 1.469151
C 8.794153 11.312651 1.615017
C 7.530887 9.057541 1.276004
C 0.961976 11.354685 0.186837
C -1.258660 11.321868 -0.171174
C -3.934282 11.210933 -0.629541
C -5.180838 8.879936 -0.757236
C -7.766038 8.854286 -1.259843
C -9.086847 11.076023 -1.600648
C -7.872878 13.408215 -1.456185
C -5.300526 13.435840 -0.975019
C -2.733042 4.599588 -0.155601
C -3.840804 6.541263 -0.409115
C -5.355473 -0.082006 0.174560
C -7.590929 -0.146909 0.420422
C -10.287343 -0.213851 0.758038
C -11.636919 -2.494749 0.590635
C -14.239428 -2.486974 0.924212
C -15.557827 -0.273573 1.435762
C -14.200295 1.964187 1.618866
C -11.605113 1.993675 1.287578
C 2.751582 -4.604288 0.179355
C 3.932770 -6.502380 0.431268
C 5.353499 -8.793584 0.773594
C 4.103554 -11.054548 1.286382
C 5.430647 -13.273866 1.617121
C 8.058418 -13.317326 1.450896
C 9.304086 -11.068477 0.961378
C 7.995694 -8.807159 0.627374
C 5.359433 0.061554 -0.160671
C 7.594078 0.057030 -0.420671
C 10.288450 0.055809 -0.777478
C 11.551772 2.301395 -1.278686
C 14.144685 2.337821 -1.626766
C 15.554982 0.129560 -1.488677
C 14.290481 -2.121492 -1.005580
C 11.690857 -2.195766 -0.655391
C -10.328929 -4.826072 0.105210
C -9.161633 -6.717098 -0.241970
C 10.447928 -4.568222 -0.196166
C 9.364064 -6.506388 0.163166
C -9.132282 -15.970081 -1.785365
C -18.390797 -0.333760 1.789783
C 9.494493 -15.759041 1.808713
C 18.386677 0.141560 -1.860329
C -9.336514 15.831291 -1.828839
C 8.921006 16.074293 1.838775
1.0 36
H -15.241122 -4.250309 0.787072
H -15.169487 3.703554 2.029747
H -11.082186 11.000789 -1.989881
H -4.308667 15.205288 -0.867524
H 4.417437 -14.992413 2.015357
H 11.331447 -11.039049 0.837974
H -11.040094 -11.293199 -0.914457
H -4.031817 -15.133546 -1.891951
H 15.070351 4.105790 -2.015115
H 15.332932 -3.863338 -0.903667
H 10.790826 11.288640 2.003715
H 3.911136 15.317025 0.879800
H -1.776452 -11.133522 -1.318883
H 2.079684 -11.042569 1.443059
H 10.483401 4.022047 -1.414577
H 8.530467 7.296352 1.417025
H -8.720373 7.068237 -1.400259
H -10.577643 3.735866 1.459216
H -8.118070 17.469561 -1.669650
H -10.220531 15.878941 -3.680482
H -10.825804 16.013632 -0.428267
H -19.129721 1.535210 2.184558
H -19.328552 -1.040830 0.106699
H -18.912331 -1.560976 3.349794
H -7.851823 -17.531349 -2.128537
H -10.246831 -16.421707 -0.122227
H -10.420291 -15.848373 -3.378397
H 7.658386 17.679146 1.683873
H 9.809502 16.145699 3.687546
H 10.401019 16.297762 0.434231
H 19.077496 2.032866 -2.235198
H 19.352522 -0.564110 -0.192527
H 18.928799 -1.052611 -3.438889
H 11.515010 -15.464871 1.651062
H 9.116267 -16.570812 3.655359
H 8.946930 -17.147398 0.399561
end of input
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续上：：：：
.out中出的错误是：
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EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrm, Propagators in Quantum Chemistry (Wiley, 1973)
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