📄 outputse+24
字号:
ke for core Se+24a6.9204k (2p) 1k 0.000 0.000 0.000 0.000 875.840 ke for core Se+24a6.9204k (2p) 3k 0.000 0.000 0.000 0.000 875.840 ke for core Se+24a6.9204k (2p) 3i 0.000 0.000 0.000 0.000 526.681 ke for core Se+24a6.9204k (2p) 3l 0.000 0.000 0.000 0.000 526.681 g-values 1.143 1.014 1.015 1.072 0.934 1.143 eigenvectors ( ls coupling) 1 6.9204h 6.9204k 6.9204k 6.9204k 6.9204k sp6 9i (2p) 3i (2p) 1k (2p) 3k (2p) 3i (2p) 3l (2s) 3i 1:sp6 9i (2s) 3i 1 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 2:6.9204h (2p) 3i 2 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3:6.9204k (2p) 3l 3 0.00000 -0.35896 -0.40350 -0.27092 0.79683 0.00000 3:6.9204k (2p) 3k 4 0.00000 -0.04716 0.81147 0.30800 0.49439 0.00000 3:6.9204k (2p) 3i 5 0.00000 0.46115 -0.41024 0.74492 0.25327 0.00000 3:6.9204k (2p) 1k 6 0.00000 0.81010 0.10197 -0.52615 0.23769 0.00000 purity=0.751 1.00000 0.65627 0.65849 0.55490 0.63494 1.00000 eigenvectors ( jj coupling) 1:sp6 9i (2s 0.5) 1 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 2:6.9204h (2p 1.5) 2 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3:6.9204k (2p 1.5) 3 0.00000 0.82909 -0.55911 0.00000 0.00000 0.00000 3:6.9204k (2p 1.5) 4 0.00000 0.55911 0.82909 0.00000 0.00000 0.00000 3:6.9204k (2p 0.5) 5 0.00000 0.00000 0.00000 0.92321 0.38430 0.00000 3:6.9204k (2p 0.5) 6 0.00000 0.00000 0.00000 -0.38430 0.92321 0.00000 purity=0.847 1.00000 0.68739 0.68739 0.85231 0.85231 1.00000 time= 0.093 min aa(units of 10**13/sec) 6.9204h (2p) 3i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 6.9204k (2p) 1k 0.0000 0.0000 0.0000 0.0000 0.0000 0.0736 6.9204k (2p) 3k 0.0000 0.0000 0.0000 0.0000 0.0000 0.0582 6.9204k (2p) 3i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1920 6.9204k (2p) 3l 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 tot, e.lt.-8000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3486 tot, e.lt.-4000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3486 sumgaa= 1.81272E+14 sumgaat= 1.81272E+14 exc gaaxc 2 -116.3865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0387 2 232.7730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -116.3865 0.0000 0.0000 0.0000 0.0000 0.0000 1.9773 3 232.7730 0.0000 0.0000 0.0000 0.0000 0.0000 3.21310aveeig,rms,alf3= -6962.860 3858.872 1.7319 avedel,rms= 2244.568 3831.998 time, diagtime= 0.094 0.00000 min -------------------------------------------------------------------1 energy matrix ( ls coupling) j= 8.0 Se+24 sp6 9i config 1 s 1 p 6 i 1 s 0 s 0 s 0 s 0 s 0 Se+24a6.9204h 2 s 2 p 5 h 1 s 0 s 0 s 0 s 0 s 0 Se+24a6.9204k 3 s 2 p 5 k 1 s 0 s 0 s 0 s 0 s 00 3 3 3 (2p) 3l (2p) 3k (2p) 1l 1 2 3 3:6.9204k (2p) 3l 1 -8485.452 115.474 -123.447 3:6.9204k (2p) 3k 2 115.474-8514.548 -108.870 3:6.9204k (2p) 1l 3 -123.447 -108.870-8500.000 time= 0.094 min0 eigenvalues (j= 8.0) -8616.387-8616.387-8267.227 config. no. 3 3 3 g-values 1.015 1.082 1.042 eigenvectors ( ls coupling) 1 6.9204k 6.9204k 6.9204k (2p) 3l (2p) 3k (2p) 3l 3:6.9204k (2p) 3l 1 0.76923 -0.18242 0.61237 3:6.9204k (2p) 3k 2 -0.23853 0.80712 0.54006 3:6.9204k (2p) 1l 3 0.59278 0.56150 -0.57735 purity=0.539 0.59172 0.65144 0.37500 eigenvectors ( jj coupling) 3:6.9204k (2p 1.5) 1 -0.17772 0.98408 0.00000 3:6.9204k (2p 1.5) 2 0.98408 0.17772 0.00000 3:6.9204k (2p 0.5) 3 0.00000 0.00000 1.00000 purity=0.979 0.96842 0.96842 1.00000 time= 0.095 min0aveeig,rms,alf3= -8500.000 164.595 0.7071 avedel,rms= 174.580 174.580 time, diagtime= 0.095 0.00000 min -------------------------------------------------------------------1 energy matrix ( ls coupling) j= 9.0 Se+24 sp6 9i config 1 s 1 p 6 i 1 s 0 s 0 s 0 s 0 s 0 Se+24a6.9204h 2 s 2 p 5 h 1 s 0 s 0 s 0 s 0 s 0 Se+24a6.9204k 3 s 2 p 5 k 1 s 0 s 0 s 0 s 0 s 00 3 (2p) 3l 1 3:6.9204k (2p) 3l 1 -8616.387 time= 0.096 min0 eigenvalues (j= 9.0) -8616.387 config. no. 3 g-values 1.111 eigenvectors ( ls coupling) 1 6.9204k (2p) 3l 3:6.9204k (2p) 3l 1 1.00000 time= 0.096 min ave purities ls jj jjjk lslk lsjk lsjlks lsjlsj Se+24 s2 p5 9i --- 0.545 0.956 0.000 0.000 0.000 0.000 0.000 eav= 0.0000 aveig= 0.0000 Se+24 sp6 9i ---Se+24a6.9204k 0.622 0.871 0.000 0.000 0.000 0.000 0.000 eav=-7418.8635 aveig=-7418.8635 -------------------------------------------------------------------1 elec dip spectrum 1 Se+24 s2 p5 9i 1 Se+24 sp6 9i ( 2s//r1// 2p)= 0.17149 frac=-0.9900 hr 1 Se+24 s2 p5 9i 2 Se+24a6.9204h ( 9i//r1//99h)= 0.00000 frac= 0.0011 hr 1 Se+24 s2 p5 9i 3 Se+24a6.9204k ( 9i//r1//99k)= 0.00000 frac= 0.0110 hr no. of lines j jp j-jp total klam ilost dmin i0 i0n i0x itrunc ntkev 4.0 3.0 0 0 10000 0 0.000000 0 0 0 0 0 4.0 4.0 0 0 10000 0 0.000000 0 0 0 0 0 4.0 5.0 1 1 10000 0 0.000000 0 0 0 0 0 5.0 4.0 0 1 10000 0 0.000000 0 0 0 1 0 5.0 5.0 3 4 10000 0 0.000000 0 0 0 1 0 5.0 6.0 6 10 10000 0 0.000000 0 0 0 4 0 6.0 5.0 4 14 10000 0 0.000000 0 0 0 10 0 6.0 6.0 8 22 10000 0 0.000000 0 0 0 14 0 6.0 7.0 4 26 10000 0 0.000000 0 0 0 22 0 7.0 6.0 6 32 10000 0 0.000000 0 0 0 26 0 7.0 7.0 3 35 10000 0 0.000000 0 0 0 32 0 7.0 8.0 0 35 10000 0 0.000000 0 0 0 35 0 8.0 7.0 1 36 10000 0 0.000000 0 0 0 35 0 8.0 8.0 0 36 10000 0 0.000000 0 0 0 36 0 8.0 9.0 0 36 10000 0 0.000000 0 0 0 36 01 elec dip spectrum (energies in units of 1000.0 cm-1 = 0.12 ev) 1 Se+24 s2 p5 9i --- Se+24 sp6 9i 2 --- Se+24a6.9204h 3 --- Se+24a6.9204k 0 e j conf ep jp confp delta e lambda(a) s/pmax**2 gf log gf ga(sec-1) cf,brnch 1 -116.4935 4.0 1 (2p) 3h 1606.3753 5.0 1 (2s) 3i 1722.8687 58.0427 3.000 0.4617 -0.336 9.141E+11 -1.0000 2 -116.4215 5.0 1 (2p) 3h 1606.3753 5.0 1 (2s) 3i 1722.7968 58.0452 0.555 0.0855 -1.068 1.692E+11 -1.0000 3 -116.3854 5.0 1 (2p) 3i 1606.3753 5.0 1 (2s) 3i 1722.7607 58.0464 2.092 0.3219 -0.492 6.373E+11 1.0000 4 -116.3674 6.0 1 (2p) 3i 1606.3753 5.0 1 (2s) 3i 1722.7426 58.0470 1.678 0.2583 -0.588 5.112E+11 1.0000 5 -116.3127 6.0 1 (2p) 1i 1606.3753 5.0 1 (2s) 3i 1722.6879 58.0488 0.008 0.0012 -2.926 2.348E+09 0.0490 6 232.7314 5.0 1 (2p) 3i 1606.3753 5.0 1 (2s) 3i 1373.6439 72.7991 1.019 0.1251 -0.903 1.574E+11 0.5627 7 232.7314 6.0 1 (2p) 3k 1606.3753 5.0 1 (2s) 3i 1373.6439 72.7991 2.647 0.3249 -0.488 4.088E+11 -0.7828 8 232.8087 6.0 1 (2p) 3h 1606.3753 5.0 1 (2s) 3i 1373.5665 72.8032 0.000 0.0000 -9.143 9.048E+02 0.0000 1606.375 5.0 sumfi= 0.0000 -0.1435 = -0.1435 rad. lifetime= 3.928E-12 sec sumga= 2.800E+12 brion= 9.319E-01 tot. lifetime= 2.673E-13 sec gaatot= 3.835E+13 9 -116.4685 7.0 1 (2p) 1k 1606.3753 6.0 1 (2s) 3i 1722.8438 58.0436 4.975 0.7656 -0.116 1.516E+12 -1.0000 10 -116.4215 5.0 1 (2p) 3h 1606.3753 6.0 1 (2s) 3i 1722.7968 58.0452 0.214 0.0329 -1.482 6.518E+10 -0.0624 11 -116.3854 5.0 1 (2p) 3i 1606.3753 6.0 1 (2s) 3i 1722.7607 58.0464 0.805 0.1239 -0.907 2.453E+11 0.5206 12 -116.3674 6.0 1 (2p) 3i 1606.3753 6.0 1 (2s) 3i 1722.7427 58.0470 2.635 0.4056 -0.392 8.028E+11 0.7553 13 -116.3127 6.0 1 (2p) 1i 1606.3753 6.0 1 (2s) 3i 1722.6879 58.0488 0.012 0.0019 -2.732 3.665E+09 0.0040 14 -116.2899 7.0 1 (2p) 3i 1606.3753 6.0 1 (2s) 3i 1722.6652 58.0496 0.025 0.0039 -2.412 7.668E+09 0.0131 15 232.7314 5.0 1 (2p) 3i 1606.3753 6.0 1 (2s) 3i 1373.6439 72.7991 2.647 0.3249 -0.488 4.088E+11 -1.0000 16 232.7314 6.0 1 (2p) 3k 1606.3753 6.0 1 (2s) 3i 1373.6439 72.7991 1.686 0.2069 -0.684 2.604E+11 1.0000 17 232.8087 6.0 1 (2p) 3h 1606.3753 6.0 1 (2s) 3i 1373.5665 72.8032 0.000 0.0000 -8.388 5.154E+03 0.0000 18 232.8087 7.0 1 (2p) 3k 1606.3753 6.0 1 (2s) 3i 1373.5665 72.8032 0.000 0.0000 -8.732 2.330E+03 0.0000 1606.375 6.0 sumfi= 0.0000 -0.1435 = -0.1435 rad. lifetime= 3.928E-12 sec sumga= 3.310E+12 brion= 9.319E-01 tot. lifetime= 2.673E-13 sec gaatot= 4.532E+13 19 -116.4685 7.0 1 (2p) 1k 1606.4526 7.0 1 (2s) 3i 1722.9211 58.0410 0.016 0.0024 -2.621 4.742E+09 0.1479 20 -116.3918 8.0 1 (2p) 3k 1606.4526 7.0 1 (2s) 3i 1722.8445 58.0435 5.667 0.8721 -0.059 1.727E+12 -1.0000 21 -116.3674 6.0 1 (2p) 3i 1606.4526 7.0 1 (2s) 3i 1722.8200 58.0444 0.006 0.0009 -3.059 1.727E+09 0.0215 22 -116.3127 6.0 1 (2p) 1i 1606.4526 7.0 1 (2s) 3i 1722.7653 58.0462 1.233 0.1898 -0.722 3.757E+11 -0.6360 23 -116.2899 7.0 1 (2p) 3i 1606.4526 7.0 1 (2s) 3i 1722.7425 58.0470 3.079 0.4738 -0.324 9.379E+11 0.7850 24 232.7314 6.0 1 (2p) 3k 1606.4526 7.0 1 (2s) 3i 1373.7212 72.7950 0.000 0.0000 -9.298 6.334E+02 0.0000 25 232.8087 6.0 1 (2p) 3h 1606.4526 7.0 1 (2s) 3i 1373.6439 72.7991 3.094 0.3797 -0.421 4.779E+11 -1.0000 26 232.8087 7.0 1 (2p) 3k 1606.4526 7.0 1 (2s) 3i 1373.6439 72.7991 1.906 0.2338 -0.631 2.943E+11 1.0000 1606.453 7.0 sumfi= 0.0000 -0.1435 = -0.1435 rad. lifetime= 3.928E-12 sec sumga= 3.819E+12 brion= 9.319E-01 tot. lifetime= 2.673E-13 sec gaatot= 5.229E+13 27 -116.4685 7.0 1 (2p) 1k 1606.4526 6.0 1 (2s) 1i 1722.9211 58.0410 0.010 0.0015 -2.830 2.929E+09 -0.0019 28 -116.4215 5.0 1 (2p) 3h 1606.4526 6.0 1 (2s) 1i 1722.8741 58.0425 2.897 0.4459 -0.351 8.828E+11 0.8823 29 -116.3854 5.0 1 (2p) 3i 1606.4526 6.0 1 (2s) 1i 1722.8380 58.0438 0.769 0.1184 -0.927 2.344E+11 0.4675 30 -116.3674 6.0 1 (2p) 3i 1606.4526 6.0 1 (2s) 1i 1722.8200 58.0444 0.014 0.0022 -2.664 4.287E+09 -0.0042 31 -116.3127 6.0 1 (2p) 1i 1606.4526 6.0 1 (2s) 1i 1722.7653 58.0462 3.080 0.4740 -0.324 9.384E+11 1.0000 32 -116.2899 7.0 1 (2p) 3i 1606.4526 6.0 1 (2s) 1i 1722.7425 58.0470 1.896 0.2918 -0.535 5.776E+11 -1.0000 33 232.7314 5.0 1 (2p) 3i 1606.4526 6.0 1 (2s) 1i 1373.7212 72.7950 0.000 0.0000 -8.944 1.431E+03 0.0000 34 232.7314 6.0 1 (2p) 3k 1606.4526 6.0 1 (2s) 1i 1373.7212 72.7950 0.000 0.0000 -8.299 6.329E+03 0.0000 35 232.8087 6.0 1 (2p) 3h 1606.4526 6.0 1 (2s) 1i 1373.6439 72.7991 1.239 0.1520 -0.818 1.913E+11 -0.5885 36 232.8087 7.0 1 (2p) 3k 1606.4526 6.0 1 (2s) 1i 1373.6439 72.7991 3.094 0.3797 -0.421 4.779E+11 0.7805 1606.453 6.0 sumfi= 0.0000 -0.1435 = -0.1435 rad. lifetime= 3.928E-12 sec sumga= 3.310E+12 brion= 9.319E-01 tot. lifetime= 2.673E-13 sec gaatot= 4.532E+13 gm*frbar= 1.2337E+13 gm*fabar= 0.0000E+00 exc brnchx 2-116.39 2 232.77 3-116.39 3 232.77 2 Se+24a6.9204 -116.3865 5.28E+09 8.67E+08 4.14E+11 4.11E+11 2 Se+24a6.9204 232.7730 8.67E+08 2.20E+09 4.11E+11 1.66E+09 3 Se+24a6.9204 -116.3865 4.14E+11 4.11E+11 8.96E+13 2.13E+13 3 Se+24a6.9204 232.7730 4.11E+11 1.66E+09 2.13E+13 3.42E+13 exc brnchx 2-116.39 2 232.77 2 Se+24a6.9204 -116.3865 4.20E+11 4.12E+11 2 Se+24a6.9204 232.7730 4.12E+11 3.87E+09 3 Se+24a6.9204 -116.3865 9.01E+13 2.17E+13 3 Se+24a6.9204 232.7730 2.17E+13 3.42E+13 exc brnchx 2 6.920 2 Se+24a6.9204 -116.3865 8.32E+11 2 Se+24a6.9204 232.7730 4.16E+11 3 Se+24a6.9204 -116.3865 1.12E+14 3 Se+24a6.9204 232.7730 5.59E+13 time= 0.106 min (abs time= 56.460) for pmax= 0.17149, 52.000052.00000 sums2,sumgf= 52.000052.00000 7.4620 sumf=0.5740 sumgar= 1.3238E+13 s2min=0.00000 0 lines omitted, with max s2=0.00000 0 lines omitted, with lambda.gt. 500000.0000 0 lines omitted, with lambda.lt. 0.0010 0 lines omitted, insuff storage 0 lines omitted, conf serial nos .gt. 50, 50 ave purities ls jj jjjk lslk lsjklsjlks lsjlsj Se+24 s2 p5 9i --- 0.545 0.956 0.000 0.000 0.0000.000 0.000 eav= 0.0000aveig= 0.0000 Se+24 sp6 9i ---Se+24a6.9204k 0.622 0.871 0.000 0.000 0.0000.000 0.000 eav=-7418.8635aveig=-7418.8635 *************************************************** * Note that sums2 is only 52 rather than 76 * * because radiative transitions involving * * the continuum states have been excluded. * ***************************************************⌨️ 快捷键说明
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