[Gabedit Format] Cart [Atoms] Angs LI 1 3 0.0000000000 0.0000000000 -0.1328882996 H 2 1 0.0000000000 0.0000000000 0.9151117004 [Basis] 1 0 s 3 1.00 0.1732897100D+03 0.8707510473D-01 0.4783443600D+02 0.2740009468D+00 0.1475362700D+02 0.7226955624D+00 s 1 1.00 0.5052147000D+01 0.1000000000D+01 s 1 1.00 0.1901550000D+01 0.1000000000D+01 s 1 1.00 0.7755150000D+00 0.1000000000D+01 s 1 1.00 0.3363550000D+00 0.1000000000D+01 s 1 1.00 0.1516590000D+00 0.1000000000D+01 s 1 1.00 0.6929600000D-01 0.1000000000D+01 p 1 1.00 0.3778640000D+00 0.1000000000D+01 p 1 1.00 0.1595540000D+00 0.1000000000D+01 d 1 1.00 0.5604930000D+00 0.1000000000D+01 d 1 1.00 0.2373780000D+00 0.1000000000D+01 f 1 1.00 0.4684260000D+00 0.1000000000D+01 2 0 s 3 1.00 0.1300773000D+02 0.3349479615D-01 0.1962079000D+01 0.2347283746D+00 0.4445290000D+00 0.8137560656D+00 s 1 1.00 0.1219492000D+00 0.1000000000D+01 p 1 1.00 0.1100000000D+01 0.1000000000D+01 [MO] Ene= -2.4212 Spin= Alpha Occup= 2.000000 1 0.112340 2 0.276323 3 0.346448 4 0.364104 5 0.030505 6 0.018864 7 -0.004736 8 0.000000 9 0.000000 10 -0.015467 11 0.000000 12 0.000000 13 0.000844 14 0.000071 15 0.000071 16 -0.000141 17 0.000000 18 0.000000 19 0.000000 20 0.000436 21 0.000436 22 -0.000871 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 -0.000040 29 0.000000 30 0.000000 31 0.000297 32 0.000000 33 0.000000 34 0.000297 35 0.000000 36 0.028958 37 -0.002051 38 0.000000 39 0.000000 40 -0.005596 Ene= -0.3158 Spin= Alpha Occup= 2.000000 1 -0.020099 2 -0.056030 3 -0.068570 4 -0.165984 5 0.049901 6 -0.161527 7 0.254619 8 0.000000 9 0.000000 10 0.113328 11 0.000000 12 0.000000 13 0.026886 14 -0.001695 15 -0.001695 16 0.003390 17 0.000000 18 0.000000 19 0.000000 20 0.002796 21 0.002796 22 -0.005591 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 -0.000035 29 0.000000 30 0.000000 31 0.000264 32 0.000000 33 0.000000 34 0.000264 35 0.000000 36 0.440380 37 0.517971 38 0.000000 39 0.000000 40 -0.008561 Ene= 0.0611 Spin= Alpha Occup= 0.000000 1 -0.007360 2 -0.028669 3 0.007306 4 -0.182387 5 0.327843 6 -0.713830 7 2.006495 8 0.000000 9 0.000000 10 -0.065302 11 0.000000 12 0.000000 13 0.038416 14 0.003528 15 0.003528 16 -0.007057 17 0.000000 18 0.000000 19 0.000000 20 -0.012435 21 -0.012435 22 0.024871 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000090 29 0.000000 30 0.000000 31 -0.000675 32 0.000000 33 0.000000 34 -0.000675 35 0.000000 36 -0.127168 37 -0.997257 38 0.000000 39 0.000000 40 0.005712 Ene= 0.2289 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 -0.125784 10 0.000000 11 0.000000 12 1.094662 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.018026 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 -0.068706 26 0.000000 27 -0.000081 28 0.000000 29 0.000000 30 -0.000403 31 0.000000 32 0.000000 33 0.001611 34 0.000000 35 0.000000 36 0.000000 37 0.000000 38 0.000000 39 0.006415 40 0.000000 Ene= 0.2289 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -0.125784 9 0.000000 10 0.000000 11 1.094662 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.018026 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -0.068706 25 0.000000 26 -0.000081 27 0.000000 28 0.000000 29 -0.000403 30 0.000000 31 0.000000 32 0.001611 33 0.000000 34 0.000000 35 0.000000 36 0.000000 37 0.000000 38 0.006415 39 0.000000 40 0.000000 Ene= 0.3337 Spin= Alpha Occup= 0.000000 1 0.024650 2 0.025601 3 0.254511 4 -0.463032 5 1.933139 6 -3.823420 7 2.760136 8 0.000000 9 0.000000 10 -0.102530 11 0.000000 12 0.000000 13 0.901314 14 -0.002301 15 -0.002301 16 0.004602 17 0.000000 18 0.000000 19 0.000000 20 0.007733 21 0.007733 22 -0.015467 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000223 29 0.000000 30 0.000000 31 -0.001670 32 0.000000 33 0.000000 34 -0.001670 35 0.000000 36 -0.126629 37 -0.669738 38 0.000000 39 0.000000 40 0.016972 Ene= 0.4300 Spin= Alpha Occup= 0.000000 1 0.010264 2 0.006100 3 0.126538 4 -0.276776 5 1.131787 6 -2.909332 7 -0.720835 8 0.000000 9 0.000000 10 0.172277 11 0.000000 12 0.000000 13 -2.033841 14 -0.003124 15 -0.003124 16 0.006249 17 0.000000 18 0.000000 19 0.000000 20 0.011859 21 0.011859 22 -0.023718 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 -0.000535 29 0.000000 30 0.000000 31 0.004015 32 0.000000 33 0.000000 34 0.004015 35 0.000000 36 -0.089421 37 3.438120 38 0.000000 39 0.000000 40 0.028428 Ene= 0.5845 Spin= Alpha Occup= 0.000000 1 0.006614 2 0.004444 3 0.076850 4 -0.152934 5 0.608147 6 -0.863406 7 1.249485 8 0.000000 9 0.000000 10 0.321713 11 0.000000 12 0.000000 13 0.150632 14 0.017690 15 0.017690 16 -0.035381 17 0.000000 18 0.000000 19 0.000000 20 -0.092118 21 -0.092118 22 0.184236 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000113 29 0.000000 30 0.000000 31 -0.000846 32 0.000000 33 0.000000 34 -0.000846 35 0.000000 36 0.365386 37 -1.474233 38 0.000000 39 0.000000 40 -0.007882 Ene= 0.6463 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.050792 9 0.000000 10 0.000000 11 0.016873 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 -0.224041 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 1.150493 25 0.000000 26 0.000051 27 0.000000 28 0.000000 29 0.000254 30 0.000000 31 0.000000 32 -0.001015 33 0.000000 34 0.000000 35 0.000000 36 0.000000 37 0.000000 38 -0.001814 39 0.000000 40 0.000000 Ene= 0.6463 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.050792 10 0.000000 11 0.000000 12 0.016873 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.224041 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 1.150493 26 0.000000 27 0.000051 28 0.000000 29 0.000000 30 0.000254 31 0.000000 32 0.000000 33 -0.001015 34 0.000000 35 0.000000 36 0.000000 37 0.000000 38 0.000000 39 -0.001814 40 0.000000 Ene= 0.6625 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 -0.239239 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 1.161143 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 -0.024231 36 0.000000 37 0.000000 38 0.000000 39 0.000000 40 0.000000 Ene= 0.6625 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 -0.039873 15 0.039873 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.193524 21 -0.193524 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -0.004038 32 0.000000 33 0.000000 34 0.004038 35 0.000000 36 0.000000 37 0.000000 38 0.000000 39 0.000000 40 0.000000 Ene= 0.9660 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 -1.650070 10 0.000000 11 0.000000 12 1.248107 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.026708 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.025075 26 0.000000 27 0.000043 28 0.000000 29 0.000000 30 0.000216 31 0.000000 32 0.000000 33 -0.000865 34 0.000000 35 0.000000 36 0.000000 37 0.000000 38 0.000000 39 -0.019871 40 0.000000 Ene= 0.9660 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -1.650070 9 0.000000 10 0.000000 11 1.248107 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.026708 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.025075 25 0.000000 26 0.000043 27 0.000000 28 0.000000 29 0.000216 30 0.000000 31 0.000000 32 -0.000865 33 0.000000 34 0.000000 35 0.000000 36 0.000000 37 0.000000 38 -0.019871 39 0.000000 40 0.000000 Ene= 1.0847 Spin= Alpha Occup= 0.000000 1 0.007172 2 0.043700 3 -0.056072 4 0.347711 5 -0.331364 6 -0.934717 7 -1.424801 8 0.000000 9 0.000000 10 1.853937 11 0.000000 12 0.000000 13 -3.118748 14 -0.015375 15 -0.015375 16 0.030750 17 0.000000 18 0.000000 19 0.000000 20 0.096019 21 0.096019 22 -0.192037 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000895 29 0.000000 30 0.000000 31 -0.006710 32 0.000000 33 0.000000 34 -0.006710 35 0.000000 36 0.252217 37 2.800408 38 0.000000 39 0.000000 40 0.094960 Ene= 1.2734 Spin= Alpha Occup= 0.000000 1 0.032729 2 0.218264 3 -0.366729 4 2.720798 5 -6.446926 6 6.184161 7 -1.502539 8 0.000000 9 0.000000 10 -0.079006 11 0.000000 12 0.000000 13 0.859931 14 0.022790 15 0.022790 16 -0.045581 17 0.000000 18 0.000000 19 0.000000 20 -0.062900 21 -0.062900 22 0.125801 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 -0.002595 29 0.000000 30 0.000000 31 0.019459 32 0.000000 33 0.000000 34 0.019459 35 0.000000 36 -0.437548 37 -0.877829 38 0.000000 39 0.000000 40 -0.131125 Ene= 1.4909 Spin= Alpha Occup= 0.000000 1 0.018058 2 0.118470 3 -0.173011 4 1.202447 5 -2.330006 6 1.300113 7 -0.450825 8 0.000000 9 0.000000 10 -0.536454 11 0.000000 12 0.000000 13 -0.131307 14 -0.040176 15 -0.040176 16 0.080352 17 0.000000 18 0.000000 19 0.000000 20 0.074655 21 0.074655 22 -0.149310 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.007475 29 0.000000 30 0.000000 31 -0.056060 32 0.000000 33 0.000000 34 -0.056060 35 0.000000 36 0.918649 37 -0.096895 38 0.000000 39 0.000000 40 0.242292 Ene= 1.8765 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 -0.031964 10 0.000000 11 0.000000 12 0.001771 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.046610 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 -0.041939 26 0.000000 27 -0.010219 28 0.000000 29 0.000000 30 -0.051094 31 0.000000 32 0.000000 33 0.204375 34 0.000000 35 0.000000 36 0.000000 37 0.000000 38 0.000000 39 0.056633 40 0.000000 Ene= 1.8765 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -0.031964 9 0.000000 10 0.000000 11 0.001771 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.046610 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -0.041939 25 0.000000 26 -0.010219 27 0.000000 28 0.000000 29 -0.051094 30 0.000000 31 0.000000 32 0.204375 33 0.000000 34 0.000000 35 0.000000 36 0.000000 37 0.000000 38 0.056633 39 0.000000 40 0.000000 Ene= 1.9215 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 -0.079737 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.073800 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.998398 36 0.000000 37 0.000000 38 0.000000 39 0.000000 40 0.000000 Ene= 1.9215 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 -0.013290 15 0.013290 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.012300 21 -0.012300 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.166400 32 0.000000 33 0.000000 34 -0.166400 35 0.000000 36 0.000000 37 0.000000 38 0.000000 39 0.000000 40 0.000000 Ene= 1.9252 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 -0.013608 28 0.000000 29 0.000000 30 0.204124 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 36 0.000000 37 0.000000 38 0.000000 39 0.000000 40 0.000000 Ene= 1.9252 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.013608 27 0.000000 28 0.000000 29 -0.204124 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 36 0.000000 37 0.000000 38 0.000000 39 0.000000 40 0.000000 Ene= 2.1719 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 -0.003551 10 0.000000 11 0.000000 12 -0.039591 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 1.384398 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 -0.930013 26 0.000000 27 0.001495 28 0.000000 29 0.000000 30 0.007476 31 0.000000 32 0.000000 33 -0.029902 34 0.000000 35 0.000000 36 0.000000 37 0.000000 38 0.000000 39 0.184938 40 0.000000 Ene= 2.1719 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -0.003551 9 0.000000 10 0.000000 11 -0.039591 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 1.384398 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -0.930013 25 0.000000 26 0.001495 27 0.000000 28 0.000000 29 0.007476 30 0.000000 31 0.000000 32 -0.029902 33 0.000000 34 0.000000 35 0.000000 36 0.000000 37 0.000000 38 0.184938 39 0.000000 40 0.000000 Ene= 2.2136 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 1.443376 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 -0.890633 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.051139 36 0.000000 37 0.000000 38 0.000000 39 0.000000 40 0.000000 Ene= 2.2136 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.240563 15 -0.240563 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 -0.148439 21 0.148439 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.008523 32 0.000000 33 0.000000 34 -0.008523 35 0.000000 36 0.000000 37 0.000000 38 0.000000 39 0.000000 40 0.000000 Ene= 2.2141 Spin= Alpha Occup= 0.000000 1 -0.000693 2 0.011183 3 -0.059230 4 0.214032 5 -0.103560 6 -0.899469 7 -0.644171 8 0.000000 9 0.000000 10 0.141964 11 0.000000 12 0.000000 13 -1.255976 14 -0.125907 15 -0.125907 16 0.251814 17 0.000000 18 0.000000 19 0.000000 20 0.133569 21 0.133569 22 -0.267139 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 -0.009485 29 0.000000 30 0.000000 31 0.071138 32 0.000000 33 0.000000 34 0.071138 35 0.000000 36 0.591071 37 1.494880 38 0.000000 39 0.000000 40 -0.090623 Ene= 2.9241 Spin= Alpha Occup= 0.000000 1 -0.012148 2 -0.028068 3 -0.118863 4 0.170640 5 -0.681525 6 2.167084 7 -0.011482 8 0.000000 9 0.000000 10 0.207028 11 0.000000 12 0.000000 13 1.498373 14 -0.026514 15 -0.026514 16 0.053028 17 0.000000 18 0.000000 19 0.000000 20 -0.100832 21 -0.100832 22 0.201665 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.019465 29 0.000000 30 0.000000 31 -0.145987 32 0.000000 33 0.000000 34 -0.145987 35 0.000000 36 -2.158967 37 -0.835785 38 0.000000 39 0.000000 40 -0.483479 Ene= 3.4950 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -0.289883 9 0.000000 10 0.000000 11 -0.061971 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 -0.559107 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -0.130717 25 0.000000 26 0.007724 27 0.000000 28 0.000000 29 0.038622 30 0.000000 31 0.000000 32 -0.154488 33 0.000000 34 0.000000 35 0.000000 36 0.000000 37 0.000000 38 1.381831 39 0.000000 40 0.000000 Ene= 3.4950 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 -0.289883 10 0.000000 11 0.000000 12 -0.061971 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.559107 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 -0.130717 26 0.000000 27 0.007724 28 0.000000 29 0.000000 30 0.038622 31 0.000000 32 0.000000 33 -0.154488 34 0.000000 35 0.000000 36 0.000000 37 0.000000 38 0.000000 39 1.381831 40 0.000000 Ene= 3.9420 Spin= Alpha Occup= 0.000000 1 -0.115717 2 0.146544 3 -3.013616 4 6.979968 5 -7.168098 6 3.616367 7 -1.013931 8 0.000000 9 0.000000 10 -0.486196 11 0.000000 12 0.000000 13 -0.108126 14 0.030910 15 0.030910 16 -0.061819 17 0.000000 18 0.000000 19 0.000000 20 0.017021 21 0.017021 22 -0.034042 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 -0.004855 29 0.000000 30 0.000000 31 0.036412 32 0.000000 33 0.000000 34 0.036412 35 0.000000 36 0.948610 37 -0.100087 38 0.000000 39 0.000000 40 -0.193062 Ene= 4.9317 Spin= Alpha Occup= 0.000000 1 -0.021435 2 -0.022172 3 -0.335981 4 -0.550995 5 2.718431 6 0.099833 7 -0.145220 8 0.000000 9 0.000000 10 2.764828 11 0.000000 12 0.000000 13 -0.101664 14 -0.179081 15 -0.179081 16 0.358162 17 0.000000 18 0.000000 19 0.000000 20 -0.024358 21 -0.024358 22 0.048716 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.016896 29 0.000000 30 0.000000 31 -0.126719 32 0.000000 33 0.000000 34 -0.126719 35 0.000000 36 -3.924630 37 0.386409 38 0.000000 39 0.000000 40 1.921912 Ene= 11.6893 Spin= Alpha Occup= 0.000000 1 -0.068832 2 -2.594700 3 5.488423 4 -5.600734 5 3.899953 6 -2.067511 7 0.561595 8 0.000000 9 0.000000 10 -0.131314 11 0.000000 12 0.000000 13 0.001711 14 0.008976 15 0.008976 16 -0.017952 17 0.000000 18 0.000000 19 0.000000 20 -0.000682 21 -0.000682 22 0.001363 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 -0.000549 29 0.000000 30 0.000000 31 0.004117 32 0.000000 33 0.000000 34 0.004117 35 0.000000 36 0.144857 37 0.033260 38 0.000000 39 0.000000 40 -0.128477 Ene= 50.9041 Spin= Alpha Occup= 0.000000 1 1.779415 2 -3.183143 3 3.456294 4 -2.873184 5 1.950292 6 -1.034469 7 0.284799 8 0.000000 9 0.000000 10 -0.042709 11 0.000000 12 0.000000 13 -0.000066 14 0.003102 15 0.003102 16 -0.006205 17 0.000000 18 0.000000 19 0.000000 20 -0.000626 21 -0.000626 22 0.001252 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 -0.000140 29 0.000000 30 0.000000 31 0.001051 32 0.000000 33 0.000000 34 0.001051 35 0.000000 36 0.039438 37 0.020629 38 0.000000 39 0.000000 40 -0.047607 [AO] Atom= H Ene= -0.4993 Spin= Alpha Occup= 1.000000 1 0.587784 2 0.501104 3 0.000000 4 0.000000 5 0.000000 Atom = Li Ene= -2.4538 Spin= Alpha Occup= 2.000000 1 0.112811 2 0.277397 3 0.349454 4 0.360712 5 0.035676 6 0.023031 7 -0.006019 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Atom = Li Ene= -0.1907 Spin= Alpha Occup= 1.000000 1 -0.018813 2 -0.056964 3 -0.047477 4 -0.223595 5 0.186099 6 -0.488515 7 1.369326 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 [FREQ] 3664.260500 [INT] 39.868300 25.949900 [FR-COORD] Li 0.000000 0.000000 0.495108 H 0.000000 0.000000 -1.485325 [FR-NORM-COORD] vibration 1 0.000000 0.000000 0.140000 0.000000 0.000000 -0.990000
distrib
>
Mandriva
>
2010.2
>
i586
>
media
>
contrib-release
>
by-pkgid
>
3d4feffc09bf53cc7a90c5c66529b5c2
>
files
>
89
