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高斯计算激发态老是出现“Internal input file was deleted!“错误。
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计算激发态，老是出现“Internal input file was deleted!“，真的很困扰呀。一个体系计算了两天，然后就出现这样的错误，原来以为内存不够，结果已经加大到40gb了，还是一样的。但是如果多次试验，在不改变内存的情况下，可能会成功。请求各位计算大神的指教。 输出文件如下： 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.4797 -0.1134 0.1895 0.2789 0.0180 2 3.3853 -0.5653 0.1596 11.8051 0.7937 3 -6.8172 -0.0660 -0.4303 46.6636 3.5366 4 0.3067 -0.8250 -0.1957 0.8130 0.0648 5 -0.7186 -0.8448 0.3477 1.3510 0.1086 6 0.3090 1.2774 -0.3547 1.8530 0.1497 7 -0.9847 0.3872 -0.2319 1.1732 0.0963 8 -1.0208 -0.0647 -0.0202 1.0467 0.0869 9 -0.6696 0.1626 -0.0703 0.4798 0.0402 10 -0.3518 -0.0985 0.0593 0.1370 0.0117 11 -0.7566 -0.1289 0.1715 0.6184 0.0528 12 -0.3866 -0.4570 0.3319 0.4685 0.0400 13 -0.2935 0.2300 -0.0618 0.1429 0.0123 14 1.0393 -0.0984 0.1851 1.1240 0.0969 15 0.0416 0.1131 0.1700 0.0434 0.0038 16 0.0734 -0.7218 0.4199 0.7026 0.0610 17 -0.5695 0.0478 -0.1358 0.3450 0.0299 18 -0.5073 0.7730 -0.3663 0.9890 0.0861 19 1.7064 0.0855 -0.1080 2.9308 0.2562 20 -0.9878 0.3042 0.0688 1.0731 0.0944 21 1.8991 -0.3023 0.0113 3.6980 0.3284 22 0.2583 -0.1068 -0.1317 0.0955 0.0085 23 -0.2399 -0.1635 -0.0137 0.0845 0.0078 24 0.9566 -0.3257 0.0134 1.0214 0.0997 25 0.6723 -0.5394 0.0865 0.7505 0.0746 26 0.6209 0.0989 -0.0284 0.3961 0.0396 27 -0.0904 0.2849 0.0275 0.0901 0.0091 28 -0.5438 0.3837 -0.0097 0.4431 0.0448 29 -0.0317 0.6147 0.1373 0.3977 0.0409 30 0.1972 -0.8522 -0.0501 0.7676 0.0795 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0398 0.0109 -0.0160 0.0020 0.0135 2 -0.3321 0.0596 -0.0158 0.1141 0.7543 3 0.7557 0.0055 0.0486 0.5735 3.3631 4 -0.0358 0.0944 0.0262 0.0109 0.0607 5 0.0839 0.0995 -0.0443 0.0189 0.1045 6 -0.0371 -0.1495 0.0433 0.0256 0.1409 7 0.1161 -0.0452 0.0291 0.0164 0.0887 8 0.1249 0.0088 0.0025 0.0157 0.0839 9 0.0826 -0.0208 0.0090 0.0073 0.0389 10 0.0442 0.0123 -0.0076 0.0022 0.0113 11 0.0941 0.0158 -0.0218 0.0096 0.0499 12 0.0489 0.0569 -0.0447 0.0076 0.0397 13 0.0382 -0.0322 0.0081 0.0026 0.0133 14 -0.1331 0.0112 -0.0253 0.0185 0.0953 15 -0.0049 -0.0174 -0.0257 0.0010 0.0051 16 -0.0096 0.0961 -0.0574 0.0126 0.0647 17 0.0728 -0.0046 0.0199 0.0057 0.0293 18 0.0636 -0.1008 0.0470 0.0164 0.0838 19 -0.2183 -0.0105 0.0168 0.0480 0.2442 20 0.1280 -0.0401 -0.0104 0.0181 0.0914 21 -0.2485 0.0418 0.0002 0.0635 0.3179 22 -0.0336 0.0162 0.0197 0.0018 0.0089 23 0.0326 0.0232 0.0030 0.0016 0.0078 24 -0.1363 0.0494 -0.0010 0.0210 0.0957 25 -0.0967 0.0823 -0.0131 0.0163 0.0729 26 -0.0914 -0.0138 0.0044 0.0086 0.0381 27 0.0136 -0.0440 -0.0009 0.0021 0.0093 28 0.0792 -0.0575 0.0004 0.0096 0.0421 29 0.0043 -0.0950 -0.0228 0.0096 0.0413 30 -0.0281 0.1311 0.0071 0.0180 0.0774 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1194 1.3470 -0.4139 2 0.3847 2.9383 -0.9154 3 -0.8263 1.1078 0.0666 4 -0.4848 0.6946 4.5810 5 -0.3793 0.2268 -3.1020 6 0.6989 -0.4156 0.5698 7 -0.0852 -0.1095 1.2489 8 -0.1864 -0.2896 0.0931 9 -0.5286 -0.1668 -1.3918 10 0.1399 -0.0141 -1.3932 11 -0.4731 0.6285 -0.7666 12 -0.1156 0.2662 -0.6893 13 -0.0982 -0.1848 1.1155 14 -0.1367 0.2884 1.4363 15 0.3005 -0.7632 -1.6661 16 -0.1456 1.3077 -2.3697 17 -0.2553 -0.1710 5.2241 18 -0.5660 -0.6990 2.5582 19 0.6980 0.4175 1.7074 20 -0.6988 -0.3143 -1.9786 21 0.8627 1.1073 -0.5611 22 -0.2023 -1.3758 1.5674 23 -0.2144 0.0034 0.0678 24 0.1423 0.6185 0.0622 25 0.0215 0.3228 -1.8942 26 0.3448 0.5741 1.0071 27 0.0423 -0.0460 0.0916 28 0.1891 0.0530 0.6643 29 0.6378 0.3723 -0.9759 30 -0.5934 -0.1367 0.5318 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.3942 -0.0332 0.1587 -0.0376 0.7782 -0.0979 2 1.0473 0.0234 0.2148 0.2356 2.1511 -0.2064 3 0.4009 1.0006 0.0552 -0.0039 -1.0355 -0.5208 4 0.2903 -0.2910 -0.0825 -2.9535 -0.6669 -0.1008 5 -0.6801 -0.1413 0.0553 4.4330 -0.5330 -0.1664 6 0.8601 0.2916 -0.0121 -3.8433 1.2267 0.1748 7 -4.3599 0.2583 -0.0511 -2.9915 0.5327 -0.0258 8 -4.0386 0.1502 -0.0682 -0.7793 -0.0178 -0.0437 9 3.8807 0.9371 -0.0194 -0.9422 0.6750 -0.5508 10 1.7557 0.0809 0.0360 0.3927 0.4995 -0.1679 11 5.2635 0.1493 -0.0224 0.7399 -0.1415 -0.4770 12 1.8502 -0.1389 0.0330 2.3215 -0.7022 -0.0518 13 -0.7778 -0.3201 0.0465 -0.0005 0.2965 0.0449 14 -1.5294 -0.4632 -0.0133 1.7449 -0.3471 0.1133 15 -0.2054 0.4598 0.0718 1.6771 0.4419 0.2659 16 -0.8848 -0.1402 0.0518 3.9690 -0.8016 -0.2074 17 1.9065 0.3862 0.0806 -1.3574 -0.5671 -0.2011 18 5.0958 1.4084 0.0098 -3.9747 1.2252 -0.4528 19 -3.2799 -0.8926 -0.0042 -1.2353 0.8202 0.6962 20 14.4283 0.7935 0.0677 -0.4940 0.2198 -0.7739 21 10.0891 -1.1329 0.0232 -0.3533 0.4562 0.6561 22 3.2941 -0.6013 0.1170 -0.1896 0.4070 -0.1326 23 -1.0284 -0.0269 0.0077 0.0969 0.0058 0.0216 24 0.9893 -0.2691 0.0070 -0.0902 0.5804 -0.0104 25 1.2889 -0.1577 0.0344 -1.6818 0.3612 -0.1233 26 1.1892 0.0473 0.0833 0.3662 0.5930 -0.0340 27 -0.7044 -0.0013 0.0211 0.1449 -0.1036 0.0786 28 -0.7529 0.3371 -0.0708 0.4210 -0.4307 0.0552 29 0.1720 0.0357 0.0488 -0.9610 -0.3167 0.1598 30 -1.5760 1.1528 -0.1249 0.3829 0.1777 -0.0569 <0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0> Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 49.0592 18.8591 53.2300 40.3828 2 202.2139 -143.7775 375.2647 144.5670 3 45.9399 -3155.6810 -716.9965 -1275.5792 4 506.3715 646.9041 48.3726 400.5494 5 48.9710 843.6999 -141.6715 250.3331 6 302.4655 463.2992 -410.4812 118.4278 7 -62.4504 317.9548 -74.7767 60.2426 8 -11.6242 -75.3966 -58.2796 -48.4335 9 -9.8687 -262.2559 -24.6103 -98.9116 10 3.6143 34.2897 54.1550 30.6863 11 35.2338 -156.0513 22.2660 -32.8505 12 -49.3579 348.8597 -77.0254 74.1588 13 67.5174 19.3142 -24.9203 20.6371 14 -200.4506 29.8529 89.1446 -27.1511 15 56.4654 226.8676 14.7964 99.3765 16 301.5446 997.5193 130.5628 476.5422 17 203.6134 264.8021 -1.4286 155.6623 18 345.0130 655.4401 -163.1140 279.1130 19 32.7895 -687.0664 -35.9434 -230.0734 20 125.9958 -463.7662 35.8922 -100.6261 21 71.9307 -1001.9596 37.4018 -297.5423 22 -4.4187 121.8291 -35.3534 27.3523 23 1.1348 -16.3336 -19.1697 -11.4562 24 4.6089 -43.7573 92.9233 17.9250 25 103.3982 29.9467 100.2929 77.8793 26 14.7587 -60.4612 -119.8645 -55.1890 27 -6.4213 3.9391 14.2125 3.9101 28 -63.8031 45.3568 75.3902 18.9813 29 -48.6161 8.6382 -7.3855 -15.7878 30 -79.0171 44.0224 46.5705 3.8586 1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>  *]Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 -40.4968 108.0477 55.4679 41.0063 2 -921.0416 1174.5112 103.3024 118.9240 3 -3983.7244 51.7097 20.2610 -1303.9179 4 105.1636 405.2055 633.8536 381.4076 5 -192.7469 135.5241 762.7267 235.1680 6 -152.7115 375.3843 142.9005 121.8577 7 -59.3067 29.9856 204.7883 58.4891 8 -134.5926 -13.2600 1.3294 -48.8410 9 -250.3210 19.1819 -69.2051 -100.1147 10 34.7956 -0.9835 58.4238 30.7453 11 -253.1302 57.2679 92.9583 -34.3013 12 -31.5984 86.0349 161.7910 72.0758 13 -20.3919 30.0474 48.7638 19.4731 14 100.4346 20.0622 -187.9661 -22.4898 15 -8.8416 61.0594 200.2947 84.1708 16 7.5630 667.4533 703.6305 459.5489 17 -102.8088 5.7825 501.6931 134.8889 18 -203.0317 382.0866 662.7221 280.5923 19 -842.2618 -25.2450 130.4381 -245.6896 20 -488.1839 67.6094 96.2655 -108.1030 21 -1158.5235 236.6825 4.4792 -305.7873 22 36.9583 -103.9511 146.0296 26.3456 23 -36.3854 0.3974 0.6566 -11.7771 24 -96.2703 142.4555 -0.5910 15.1981 25 -10.2083 123.1546 115.8002 76.2488 26 -151.4020 -40.1298 20.2467 -57.0950 27 2.7046 9.2629 -1.7826 3.3950 28 72.7134 -14.3758 4.5553 20.9643 29 14.2904 -161.8264 94.7768 -17.5864 30 82.7492 -82.3480 18.8579 6.4197 1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0> *] (Au)state X Y Z Dip. S. Osc.(frdel) 1 -0.0191 -0.0012 -0.0030 0.0234 0.0156 2 -1.1243 -0.0337 -0.0025 1.1605 0.7737 3 -5.1518 -0.0004 -0.0209 5.1731 3.4487 4 -0.0110 -0.0779 -0.0051 0.0940 0.0626 5 -0.0603 -0.0841 -0.0154 0.1598 0.1065 6 -0.0115 -0.1910 -0.0154 0.2178 0.1452 7 -0.1144 -0.0175 -0.0068 0.1386 0.0924 8 -0.1275 -0.0006 -0.0001 0.1281 0.0854 9 -0.0553 -0.0034 -0.0006 0.0593 0.0395 10 -0.0155 -0.0012 -0.0005 0.0172 0.0115 11 -0.0712 -0.0020 -0.0037 0.0770 0.0513 12 -0.0189 -0.0260 -0.0149 0.0598 0.0399 13 -0.0112 -0.0074 -0.0005 0.0191 0.0127 14 -0.1384 -0.0011 -0.0047 0.1441 0.0961 15 -0.0002 -0.0020 -0.0044 0.0066 0.0044 16 -0.0007 -0.0694 -0.0241 0.0942 0.0628 17 -0.0415 -0.0002 -0.0027 0.0444 0.0296 18 -0.0323 -0.0779 -0.0172 0.1274 0.0850 19 -0.3725 -0.0009 -0.0018 0.3752 0.2501 20 -0.1264 -0.0122 -0.0007 0.1393 0.0929 21 -0.4719 -0.0126 0.0000 0.4846 0.3231 22 -0.0087 -0.0017 -0.0026 0.0130 0.0087 23 -0.0078 -0.0038 0.0000 0.0117 0.0078 24 -0.1304 -0.0161 0.0000 0.1465 0.0976 25 -0.0650 -0.0444 -0.0011 0.1105 0.0737 26 -0.0568 -0.0014 -0.0001 0.0583 0.0388 27 -0.0012 -0.0125 0.0000 0.0138 0.0092 28 -0.0430 -0.0221 0.0000 0.0651 0.0434 29 -0.0001 -0.0584 -0.0031 0.0617 0.0411 30 -0.0055 -0.1118 -0.0004 0.1177 0.0784 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.6388 eV 469.85 nm f=0.0180 <S**2>=0.000 600 -> 602 -0.11865 601 -> 602 0.56520 601 -> 604 0.14670 601 -> 606 0.32378 601 -> 607 0.10919 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -8992.61145933 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 2.7443 eV 451.78 nm f=0.7937 <S**2>=0.000 600 -> 608 0.13663 601 -> 602 -0.21751 601 -> 606 0.12806 601 -> 607 0.60271 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 3.0935 eV 400.79 nm f=3.5366 <S**2>=0.000 596 -> 603 0.11729 597 -> 604 0.11136 599 -> 602 0.41203 599 -> 606 0.14637 600 -> 602 -0.33780 600 -> 606 -0.13269 601 -> 607 -0.13260 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 3.2528 eV 381.16 nm f=0.0648 <S**2>=0.000 596 -> 602 0.11535 596 -> 603 0.14067 596 -> 604 -0.10387 598 -> 602 0.36811 598 -> 603 0.14327 598 -> 605 0.20347 599 -> 603 0.10676 599 -> 604 -0.16481 599 -> 605 -0.15500 601 -> 603 0.16839 601 -> 604 -0.19213 601 -> 605 -0.11083 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 3.2825 eV 377.72 nm f=0.1086 <S**2>=0.000 596 -> 602 -0.10964 596 -> 604 0.10068 597 -> 602 -0.20545 598 -> 602 -0.12322 599 -> 602 0.14756 600 -> 602 0.12753 600 -> 603 0.11449 600 -> 605 -0.11789 601 -> 602 0.11583 601 -> 603 0.32967 601 -> 604 -0.32808 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 3.2984 eV 375.89 nm f=0.1497 <S**2>=0.000 596 -> 603 -0.13523 597 -> 602 0.31834 597 -> 604 0.11371 597 -> 605 -0.12690 600 -> 604 -0.19353 601 -> 603 0.29058 601 -> 604 -0.20511 601 -> 605 -0.23785 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 3.3499 eV 370.11 nm f=0.0963 <S**2>=0.000 596 -> 602 0.17925 597 -> 602 0.13648 597 -> 603 -0.10048 598 -> 603 0.11169 598 -> 605 -0.10533 599 -> 602 0.11892 599 -> 603 0.11037 600 -> 602 0.14525 600 -> 607 0.10799 601 -> 603 0.10470 601 -> 605 0.39649 601 -> 606 -0.16577 601 -> 608 0.12943 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.3902 eV 365.71 nm f=0.0869 <S**2>=0.000 596 -> 602 0.14111 598 -> 603 0.10538 598 -> 604 -0.17416 598 -> 605 -0.15296 599 -> 607 0.12272 600 -> 602 -0.11270 600 -> 605 -0.17873 600 -> 606 0.14037 600 -> 607 0.18060 601 -> 603 -0.10698 601 -> 605 -0.25118 601 -> 606 0.15561 601 -> 607 -0.10943 601 -> 608 0.25718 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.4182 eV 362.72 nm f=0.0402 <S**2>=0.000 591 -> 602 0.14849 591 -> 604 0.10404 595 -> 602 0.11694 597 -> 602 -0.14095 597 -> 605 -0.13221 597 -> 606 -0.15961 600 -> 604 -0.12384 600 -> 605 0.14756 600 -> 606 0.16223 601 -> 603 0.15362 601 -> 604 0.28992 601 -> 605 -0.22153 601 -> 606 -0.16288 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.4776 eV 356.52 nm f=0.0117 <S**2>=0.000 585 -> 602 -0.18951 590 -> 602 0.20062 590 -> 606 0.12489 596 -> 604 0.10911 598 -> 602 0.15635 598 -> 606 0.25540 599 -> 604 0.12449 601 -> 603 -0.12684 601 -> 604 -0.18481 Excited state symmetry could not be determined. Excited State 11: Singlet-?Sym 3.4869 eV 355.57 nm f=0.0528 <S**2>=0.000 584 -> 602 0.14440 584 -> 603 -0.11106 593 -> 602 -0.10389 593 -> 604 -0.16671 594 -> 605 0.10038 595 -> 605 0.11918 596 -> 603 0.16043 597 -> 603 0.11886 597 -> 604 0.18755 598 -> 606 -0.10463 599 -> 605 -0.11926 600 -> 606 0.10299 600 -> 607 0.10180 601 -> 603 -0.14361 601 -> 604 -0.16232 601 -> 608 0.13762 Excited state symmetry could not be determined. Excited State 12: Singlet-?Sym 3.4894 eV 355.31 nm f=0.0400 <S**2>=0.000 584 -> 602 0.12367 584 -> 603 -0.11475 585 -> 602 -0.10451 587 -> 602 0.16215 591 -> 602 -0.18339 591 -> 604 -0.12178 593 -> 605 -0.10703 596 -> 603 0.10718 596 -> 604 0.14061 597 -> 603 0.10818 597 -> 605 0.13164 597 -> 606 0.20871 599 -> 603 -0.10990 599 -> 604 -0.12607 601 -> 603 0.15347 601 -> 604 0.22201 601 -> 605 -0.12563 601 -> 606 -0.10827 Excited state symmetry could not be determined. Excited State 13: Singlet-?Sym 3.5002 eV 354.22 nm f=0.0123 <S**2>=0.000 593 -> 605 -0.15832 594 -> 602 0.18152 594 -> 604 0.25918 594 -> 605 0.43874 594 -> 606 -0.23922 Excited state symmetry could not be determined. Excited State 14: Singlet-?Sym 3.5198 eV 352.25 nm f=0.0969 <S**2>=0.000 588 -> 603 0.12420 590 -> 602 0.15666 590 -> 604 0.10421 590 -> 605 0.17682 592 -> 604 -0.11452 593 -> 605 0.24763 594 -> 605 0.16407 595 -> 604 -0.18378 595 -> 605 -0.18968 595 -> 606 0.15321 599 -> 606 -0.11273 600 -> 607 -0.12032 601 -> 608 -0.12814 Excited state symmetry could not be determined. Excited State 15: Singlet-?Sym 3.5311 eV 351.12 nm f=0.0038 <S**2>=0.000 588 -> 602 0.29145 588 -> 603 0.38596 588 -> 604 -0.25715 588 -> 606 -0.14173 592 -> 603 0.10811 595 -> 604 0.10446 595 -> 605 0.14760 Excited state symmetry could not be determined. Excited State 16: Singlet-?Sym 3.5408 eV 350.16 nm f=0.0610 <S**2>=0.000 585 -> 603 0.16234 586 -> 602 -0.15923 586 -> 603 0.21023 586 -> 604 0.12821 587 -> 602 -0.22785 587 -> 603 0.27225 587 -> 604 0.18601 587 -> 606 0.12264 588 -> 603 -0.10258 591 -> 602 -0.10867 591 -> 604 0.10995 592 -> 603 0.17808 593 -> 602 -0.11763 595 -> 605 0.12019 Excited state symmetry could not be determined. Excited State 17: Singlet-?Sym 3.5432 eV 349.92 nm f=0.0299 <S**2>=0.000 584 -> 603 -0.10788 585 -> 602 -0.19334 585 -> 603 -0.11424 585 -> 604 0.16792 586 -> 603 0.13927 587 -> 603 0.22694 588 -> 602 0.13989 588 -> 603 0.17745 588 -> 604 -0.12380 591 -> 603 0.13722 592 -> 602 -0.16745 592 -> 603 -0.14099 592 -> 604 0.10552 595 -> 605 -0.12770 Excited state symmetry could not be determined. Excited State 18: Singlet-?Sym 3.5545 eV 348.81 nm f=0.0861 <S**2>=0.000 584 -> 602 0.10119 585 -> 603 0.19827 586 -> 602 -0.10658 586 -> 603 0.14512 593 -> 602 0.12643 593 -> 604 0.21921 593 -> 605 -0.18319 595 -> 604 0.13353 595 -> 605 -0.16489 597 -> 604 0.12219 597 -> 605 -0.11230 601 -> 602 0.10048 601 -> 603 -0.17261 601 -> 604 -0.11909 Excited state symmetry could not be determined. Excited State 19: Singlet-?Sym 3.5680 eV 347.49 nm f=0.2562 <S**2>=0.000 584 -> 602 0.10619 584 -> 603 -0.12978 585 -> 603 0.19220 591 -> 603 -0.17232 592 -> 602 0.20332 592 -> 603 -0.12585 592 -> 604 -0.14138 596 -> 603 -0.10866 601 -> 602 -0.18113 601 -> 603 0.23808 601 -> 604 0.10275 601 -> 605 0.10391 601 -> 606 0.24309 Excited state symmetry could not be determined. Excited State 20: Singlet-?Sym 3.5907 eV 345.29 nm f=0.0944 <S**2>=0.000 591 -> 602 -0.13589 592 -> 603 0.23329 593 -> 604 0.17575 595 -> 605 -0.15996 596 -> 602 -0.14883 597 -> 604 0.15005 597 -> 605 -0.10690 599 -> 605 -0.11221 601 -> 602 -0.16409 601 -> 603 0.18207 601 -> 605 0.13934 601 -> 606 0.26311 Excited state symmetry could not be determined. Excited State 21: Singlet-?Sym 3.6246 eV 342.06 nm f=0.3284 <S**2>=0.000 592 -> 602 0.11203 595 -> 602 -0.13190 596 -> 603 -0.12489 596 -> 605 -0.10742 598 -> 604 0.14587 598 -> 605 0.17703 599 -> 606 0.21056 600 -> 607 0.23572 601 -> 603 -0.11025 601 -> 606 -0.14413 601 -> 608 0.27917 Excited state symmetry could not be determined. Excited State 22: Singlet-?Sym 3.6266 eV 341.87 nm f=0.0085 <S**2>=0.000 589 -> 602 -0.17827 589 -> 604 -0.39527 589 -> 605 0.40175 589 -> 606 0.20409 Excited state symmetry could not be determined. Excited State 23: Singlet-?Sym 3.7533 eV 330.33 nm f=0.0078 <S**2>=0.000 599 -> 602 0.30098 599 -> 606 0.13729 600 -> 602 0.42700 600 -> 606 0.17192 601 -> 605 -0.16658 601 -> 606 0.22202 601 -> 607 -0.10588 Excited state symmetry could not be determined. Excited State 24: Singlet-?Sym 3.9832 eV 311.27 nm f=0.0997 <S**2>=0.000 599 -> 608 0.10962 600 -> 606 0.16233 600 -> 607 0.37476 600 -> 608 0.15600 600 -> 619 0.10830 601 -> 608 -0.32336 601 -> 612 0.10656 601 -> 614 0.12030 601 -> 619 -0.21401 Excited state symmetry could not be determined. Excited State 25: Singlet-?Sym 4.0559 eV 305.69 nm f=0.0746 <S**2>=0.000 578 -> 602 -0.12373 582 -> 602 0.22570 582 -> 606 0.12729 585 -> 602 0.16703 590 -> 602 -0.13980 598 -> 602 0.15491 598 -> 606 0.15869 600 -> 607 -0.16850 600 -> 608 0.13996 601 -> 608 0.17089 601 -> 619 -0.13852 Excited state symmetry could not be determined. Excited State 26: Singlet-?Sym 4.0771 eV 304.10 nm f=0.0396 <S**2>=0.000 582 -> 602 -0.14018 598 -> 606 -0.11965 600 -> 603 0.11494 600 -> 607 -0.15937 600 -> 608 0.23058 601 -> 608 0.11903 601 -> 612 0.16707 601 -> 614 0.16332 601 -> 615 0.11516 601 -> 619 -0.22484 Excited state symmetry could not be determined. Excited State 27: Singlet-?Sym 4.1201 eV 300.93 nm f=0.0091 <S**2>=0.000 599 -> 603 0.11671 599 -> 604 -0.11482 599 -> 606 -0.15363 599 -> 607 -0.31621 600 -> 602 0.10402 600 -> 603 0.31934 600 -> 604 -0.28815 600 -> 605 -0.15727 600 -> 607 0.18622 Excited state symmetry could not be determined. Excited State 28: Singlet-?Sym 4.1232 eV 300.70 nm f=0.0448 <S**2>=0.000 599 -> 606 0.15268 599 -> 607 0.43808 600 -> 603 0.24292 600 -> 604 -0.22424 600 -> 605 -0.10656 601 -> 608 -0.14615 Excited state symmetry could not be determined. Excited State 29: Singlet-?Sym 4.1997 eV 295.22 nm f=0.0409 <S**2>=0.000 579 -> 602 0.15535 581 -> 602 -0.11761 584 -> 602 -0.13598 590 -> 602 0.13242 597 -> 602 0.13129 600 -> 605 0.27376 600 -> 606 -0.18706 600 -> 607 0.12247 601 -> 606 0.10386 Excited state symmetry could not be determined. Excited State 30: Singlet-?Sym 4.2274 eV 293.29 nm f=0.0795 <S**2>=0.000 579 -> 602 -0.13399 586 -> 602 -0.13179 586 -> 604 -0.10025 597 -> 606 -0.12941 599 -> 605 0.10764 600 -> 603 0.17501 600 -> 605 0.33251 601 -> 606 0.11740 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 550. Leave Link 914 at Tue Dec 13 05:30:19 2016, MaxMem= 5368709120 cpu: 3908657.8 Internal input file was deleted! Error termination via Lnk1e at Tue Dec 13 05:30:26 2016. 部分输入文件： %nproc=16 %mem=30gb #p CAM-B3LYP/6-31g(d) td(singlet,direct,nstates=20) field=Z-10 nosymm test title 0 1 C,10.9193308221,-2.078192167,0.3847191085 C,9.6474468992,-2.6157397669,0.659670526 C,8.7146410499,-1.5080381427,0.8722963793 C,9.4222488283,-0.2967474604,0.7572393856 C,10.8797945962,-0.6029532172,0.6409552096 C,11.9314903316,0.2409829357,0.8200919237 C,13.3804583623,-0.0560633813,0.6222474602 C,14.0311790505,1.134085328,0.2377705828 C,13.1027762578,2.250093251,0.4480309597 C,11.8975863277,1.7283980975,0.961647884 C,14.1580386135,-1.1840510044,0.8526024618 |
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2楼2017-03-07 15:24:58