ing11k

一套应用很广的光谱程序

    3   72
   s   0   1   1           1   1
1s
1s    -1  1 1.0
   s   1   1   1           1   1
1s
2s    -1  1 1.0
   s   2   1   1           1   1
2s
1s    -1  1 1.0
   p   0   1   1           1   1
1s
1s    -1  1 1.0
   p   1   1   1           1   1
1s
2p    -1  1 1.0
   p   2   3   1           3   1
2p
1s    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 p 2   1
1d    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 p 2   2
3p    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 p 2   3
   p   3   3   3           3   3
1s  1d  3p
2p    -1  1  .4714045208  2 -.5270462767  3 -.7071067812  0  .0000000000 p 3   1
2d    -1  2 -.7071067812  3  .7071067812  0  .0000000000  0  .0000000000 p 3   2
4s    -1  3 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 p 3   3
   p   4   3   3           3   3
2p  2d  4s
1s    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 p 4   1
1d    -1  1 -.5000000000  2 -.8660254038  0  .0000000000  0  .0000000000 p 4   2
3p    -1  1 -.5000000000  2  .6454972244  3 -.5773502692  0  .0000000000 p 4   3
   p   5   1   3           1   3
1s  1d  3p
2p    -1  1  .2581988897  2  .5773502692  3  .7745966692  0  .0000000000 p 5   1
   p   6   1   1           1   1
2p
1s    -1  1 1.0
   d   0   1   1           1   1
1s
1s    -1  1 1.0
   d   1   1   1           1   1
1s
2d    -1  1 1.0
   d   2   5   1           5   1
2d
1s    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 d 2   1
1d    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 d 2   2
1g    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 d 2   3
3p    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 d 2   4
3f    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 d 2   5
   d   3   8   5           8   5
1d  3p  3f  1s  1g
2p    -1  1  .7071067812  2  .4830458915  3 -.5163977795  0  .0000000000 d 3   1
2d1    1  1 -.2886751346  2 -.3872983346  3 -.5916079783  4  .5163977795 d 3   2
2d1   -2  5 -.3872983346  0  .0000000000  0  .0000000000  0  .0000000000 d 3   2
2d2   -1  1  .5669467095  2 -.5916079783  3  .3872983346  5 -.4225771274 d 3   3
2f    -1  1 -.3779644730  2  .6324555320  3  .3162277660  5 -.5976143047 d 3   4
2g    -1  1 -.4879500365  3  .7071067812  5  .5117663157  0  .0000000000 d 3   5
2h    -1  3 -.7071067812  5  .7071067812  0  .0000000000  0  .0000000000 d 3   6
4p    -1  2 -.7302967433  3 -.6831300511  0  .0000000000  0  .0000000000 d 3   7
4f    -1  2 -.4472135955  3  .8944271910  0  .0000000000  0  .0000000000 d 3   8
   d   4  16   8          16   8
2d1 2d2 2p  2f  2g  2h  4p  4f
1s1   -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 d 4   1
1s2   -1  2 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 d 4   2
1d1    1  1  .6123724357  2  .4008918629  3 -.3872983346  4  .3162277660 d 4   3
1d1   -2  5 -.4629100499  0  .0000000000  0  .0000000000  0  .0000000000 d 4   3
1d2   -1  2  .3779644730  3  .5477225575  4  .6708203932  5  .3273268354 d 4   4
1f     1  2  .5976143047  3  .4629100499  4 -.4330127019  5 -.0731925055 d 4   5
1f    -2  6 -.4855041562  0  .0000000000  0  .0000000000  0  .0000000000 d 4   5
1g1    1  1  .6123724357  2 -.2227177016  4  .3726779962  5  .3618734322 d 4   6
1g1   -2  6 -.5527707984  0  .0000000000  0  .0000000000  0  .0000000000 d 4   6
1g2   -1  2  .2954684201  4  .6180165406  5 -.7092081433  6 -.1666666667 d 4   7
1i    -1  5  .5477225575  6  .8366600265  0  .0000000000  0  .0000000000 d 4   8
3p1    1  1  .6123724357  2 -.3118047822  3 -.1972026594  4 -.3944053189 d 4   9
3p1   -2  7 -.4216370214  8 -.3944053189  0  .0000000000  0  .0000000000 d 4   9
3p2    1  2  .3333333333  3  .5270462767  4 -.5270462767  7 -.3944053189 d 4  10
3p2   -2  8  .4216370214  0  .0000000000  0  .0000000000  0  .0000000000 d 4  10
3d     1  2  .5345224838  3 -.2581988897  4 -.3162277660  5  .4629100499 d 4  11
3d    -2  7  .4830458915  8 -.3162277660  0  .0000000000  0  .0000000000 d 4  11
3f1    1  1  .6123724357  2  .1336306210  3  .1380131119  4 -.1290994449 d 4  12
3f1   -2  5  .3273268354  6  .3618734322  7 -.2581988897  8  .5163977795 d 4  12
3f2    1  2  .2672612419  3 -.3450327797  4 -.3227486122  5 -.4909902530 d 4  13
3f2   -2  6  .3618734322  7 -.5163977795  8 -.2581988897  0  .0000000000 d 4  13
3g     1  2  .3450327797  4  .4330127019  5  .4204589329  6  .4281744193 d 4  14
3g    -2  8 -.5773502692  0  .0000000000  0  .0000000000  0  .0000000000 d 4  14
3h    -1  4  .2886751346  5 -.3872983346  6  .6582805886  8  .5773502692 d 4  15
5d    -1  7  .5477225575  8  .8366600265  0  .0000000000  0  .0000000000 d 4  16
   d   5  16  16          16  16
1d2 3d  1d1 1f  3p1 3p2 3f1 3f2 1s1 1g1 1s2 1g2 3g  3h  1i  5d
2s    -1  1 -.6324555320  2  .7745966692  0  .0000000000  0  .0000000000 d 5   1
2p     1  1  .3162277660  2  .2581988897  3  .4472135955  4 -.3162277660 d 5   2
2p    -2  5  .3055050463  6  .4082482905  7 -.3265986324  8 -.4082482905 d 5   2
2d1    1  3 -.3162277660  5 -.4242640687  7 -.6480740698  9  .3464101615 d 5   3
2d1   -2 10 -.4242640687  0  .0000000000  0  .0000000000  0  .0000000000 d 5   3
2d2    1  1 -.1690308509  2  .4140393356  3  .3585685828  4  .3162277660 d 5   4
2d2    2  5 -.3741657387  6 -.2000000000  7  .2449489743  8 -.2449489743 d 5   4
2d2   -3 10 -.2672612419 11 -.2000000000 12 -.1772810521 13  .3585685828 d 5   4
2d3    1  1  .3585685828  2  .2927700219  4  .2236067977  6  .4242640687 d 5   5
2d3   -2  8  .5196152423 11 -.2828427125 12  .3760699023 13  .2535462764 d 5   5
2f1    1  1  .2535462764  2  .2070196678  3 -.2390457219  4  .1936491673 d 5   6
2f1    2  5  .4000000000  6 -.2672612419  7  .2000000000  8 -.2500000000 d 5   6
2f1   -3 10 -.3779644730 12  .3133915853 13 -.3803194146 14  .2803059553 d 5   6
2f2    1  1 -.1889822365  2  .4629100499  4 -.4330127019  6  .3585685828 d 5   7
2f2   -2  8 -.3354101966 12  .4204589329 13 -.0566946710 14 -.3760699023 d 5   7
2g1    1  1 -.1091089451  2  .2672612419  3 -.3086066999  4 -.0288675135 d 5   8
2g1    2  7  .4472135955  8  .3354101966 10  .3236694375 12  .3171675237 d 5   8
2g1   -3 13  .3256860890 14  .3316624790 15 -.2943920289  0  .0000000000 d 5   8
2g2    1  1  .2803059553  2  .2288688541  4 -.3708099244  8  .4787135539 d 5   9
2g2   -2 12 -.2564112970 13 -.5493502656 14 -.1290994449 15 -.3437758255 d 5   9
2h     1  4  .1732050808  7 -.4472135955  8  .2236067977 10  .4472135955 d 5  10
2h    -2 12 -.0674199862 13 -.3000000000 14  .5099019514 15  .4067610422 d 5  10
2i    -1 12 -.2860387768 13  .4242640687 14  .6480740698 15 -.5640760748 d 5  11
4p     1  2  .3415650255  5 -.4618802154  6  .2160246899  7 -.4320493799 d 5  12
4p    -2  8  .4320493799 16 -.5000000000  0  .0000000000  0  .0000000000 d 5  12
4d     1  2 -.4391550328  6  .4242640687  8 -.3464101615 13  .5070925528 d 5  13
4d    -2 16 -.5000000000  0  .0000000000  0  .0000000000  0  .0000000000 d 5  13
4f     1  2 -.1463850109  5 -.2828427125  6 -.1511857892  7  .5656854249 d 5  14
4f    -2  8  .1414213562 13 -.3585685828 14 -.3964124836 16 -.5000000000 d 5  14
4g     1  2  .2439750182  8 -.4082482905 13 -.3964124836 14  .6055300708 d 5  15
4g    -2 16 -.5000000000  0  .0000000000  0  .0000000000  0  .0000000000 d 5  15
6s    -1 16 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 d 5  16
   d   6  16  16          16  16
2s  2p  2d1 2d2 2d3 2f1 2f2 2g1 2g2 2h  2i  4p  4d  4f  4g  6s
1d2    1  1 -.3651483717  2  .3162277660  4  .2182178902  5  .4629100499 d 6   1
1d2   -2  6  .3872983346  7  .2886751346  8  .1889822365  9  .4855041562 d 6   1
3d     1  1 -.2581988897  2 -.1490711985  4  .3086066999  5 -.2182178902 d 6   2
3d     2  6 -.1825741858  7  .4082482905  8  .2672612419  9 -.2288688541 d 6   2
3d    -3 12  .2788866755 13 -.4629100499 14 -.1825741858 15  .3450327797 d 6   2
1d1    1  2  .4472135955  3 -.4082482905  4 -.4629100499  6 -.3651483717 d 6   3
1d1   -2  8  .5345224838  0  .0000000000  0  .0000000000  0  .0000000000 d 6   3
1f     1  2  .2672612419  4  .3450327797  5 -.2439750182  6 -.2500000000 d 6   4
1f    -2  7 -.5590169944  8 -.0422577127  9  .5428101483 10 -.2803059553 d 6   4
3p1    1  2  .2277100170  3 -.4082482905  4  .3600411499  6  .4554200340 d 6   5
3p1   -2 12  .4868644956 14  .4554200340  0  .0000000000  0  .0000000000 d 6   5
3p2    1  2  .3042903097  4  .1924500897  5  .4082482905  6 -.3042903097 d 6   6
3p2   -2  7 -.4082482905 12 -.2277100170 13 -.5773502692 14  .2434322478 d 6   6
3f1    1  2 -.1593638146  3 -.4082482905  4 -.1543033500  6  .1490711985 d 6   7
3f1   -2  8 -.3779644730 10 -.4178554470 12  .2981423970 14 -.5962847940 d 6   7
3f2    1  2 -.1992047682  4  .1543033500  5  .3273268354  6 -.1863389981 d 6   8
3f2    2  7  .2500000000  8 -.2834733548  9  .4045867969 10  .2089277235 d 6   8
3f2   -3 12 -.2981423970 13  .3086066999 14 -.1490711985 15  .4879500365 d 6   8
1s1   -1  3 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 d 6   9
1g1    1  3 -.4082482905  4  .2571722499  6 -.4303314829  8 -.4178554470 d 6  10
1g1   -2 10  .6382847385  0  .0000000000  0  .0000000000  0  .0000000000 d 6  10
1s2   -1  4  .5773502692  5 -.8164965809  0  .0000000000  0  .0000000000 d 6  11
1g2    1  4  .1705887719  5  .3618734322  6  .3568120161  7 -.4787135539 d 6  12
1g2   -2  8 -.4094615124  9 -.3310255611 10 -.0962250449 11 -.4438126823 d 6  12
3g     1  4  .1992047682  5 -.1408590425  6  .2500000000  7 -.0372677996 d 6  13
3g     2  8  .2427520781  9  .4094615124 10  .2472066162 11 -.3800584750 d 6  13
3g    -3 13  .3984095364 14 -.3333333333 15 -.4178554470  0  .0000000000 d 6  13
3h     1  6  .1666666667  7  .2236067977  8 -.2236067977  9 -.0870388280 d 6  14
3h    -2 10  .3800584750 11  .5251262474 14  .3333333333 15 -.5773502692 d 6  14
1i    -1  8  .3162277660  9 -.3692744729 10  .4830458915 11 -.7282190813 d 6  15
5d     1 12  .3162277660 13  .4082482905 14  .4830458915 15  .5477225575 d 6  16
5d    -2 16  .4472135955  0  .0000000000  0  .0000000000  0  .0000000000 d 6  16
   d   7   8  16           8  16
1s1 1s2 1d1 1d2 1f  1g1 1g2 1i  3p1 3p2 3d  3f1 3f2 3g  3h  5d
2d1    1  1  .2390457219  3  .3273268354  6  .4391550328  9  .4391550328 d 7   1
2d1   -2 12  .6708203932  0  .0000000000  0  .0000000000  0  .0000000000 d 7   1
2d2    1  2  .2390457219  3  .2142857143  4  .2020305089  5 -.3779644730 d 7   2
2d2    2  6 -.1597191412  7  .2118913853  9 -.2236067977 10  .2390457219 d 7   2
2d2   -3 11 -.4948716593 12  .1463850109 13  .2927700219 14 -.4285714286 d 7   2
2p     1  3  .2672612419  4 -.3779644730  5  .3779644730  9  .1825741858 d 7   3
2p    -2 10 -.4879500365 11 -.3086066999 12 -.1951800146 13  .4879500365 d 7   3
2f     1  3 -.1428571429  4 -.3030457634  5 -.2314550249  6 -.2258769757 d 7   4
2f     2  7 -.3745745886  9  .2390457219 10  .3194382825 11 -.2474358297 d 7   4
2f    -3 12  .1195228609 13  .2988071523 14  .4545686450 15 -.3350296971 d 7   4
2g     1  3 -.1844277784  4  .1304101327  5  .0345032780  6  .1934294858 d 7   5
2g     2  7 -.3790876983  8  .3518657753 11 -.3194382825 12  .2672612419 d 7   5
2g    -3 13 -.4008918629 14 -.3892693312 15 -.3964124836  0  .0000000000 d 7   5
2h     1  5 -.2070196678  6  .2672612419  7  .0805822964  8 -.4861724348 d 7   6
2h    -2 12 -.2672612419 13 -.2672612419 14  .3585685828 15 -.6094494002 d 7   6
4p     1  9 -.2760262237 10 -.2581988897 11 -.4082482905 12 -.2581988897 d 7   7
4p    -2 13 -.5163977795 16  .5976143047  0  .0000000000  0  .0000000000 d 7   7
4f     1  9 -.1690308509 10  .1807015806 11  .1749635531 12  .3380617019 d 7   8
4f    -2 13 -.1690308509 14  .4285714286 15  .4738035415 16  .5976143047 d 7   8
   d   8   5   8           5   8
2p  2d1 2d2 2f  2g  2h  4p  4f
1d     1  1 -.4743416490  2 -.2500000000  3  .4909902530  4  .3872983346 d 8   1
1d    -2  5 -.5669467095  0  .0000000000  0  .0000000000  0  .0000000000 d 8   1
3p     1  1 -.2415229458  2 -.2500000000  3 -.3818813079  4 -.4830458915 d 8   2
3p    -2  7 -.5163977795  8 -.4830458915  0  .0000000000  0  .0000000000 d 8   2