An example .com file for interpnictogen compounds
Be sure there is at least one blank line at the very bottom of your .com file!
LANL2DZ basis set with added diffuse and polarization functions
See Check et al., J. Phys. Chem. A 2001, 105, 8111-8116.
1 1
As -4.14529922 0.59829059 0.00000000
Sb -3.27195077 1.83335905 2.13922144
Cl -2.87132252 4.19893357 2.07960417
Cl -2.87256518 0.59914497 4.15843087
C -6.12529922 0.59831499 0.00000000
H -6.48195314 1.60712517 0.00005999
H -6.48197179 0.09396822 -0.87368130
H -6.48197229 0.09386473 0.87362135
C -3.48532188 -1.26847932 0.00000000
H -3.90538532 -1.79528861 0.83121518
H -3.77565014 -1.74942207 -0.91066106
H -2.41827584 -1.26953685 0.07944589
C -3.48528780 1.53166294 -1.61666353
H -3.78159424 0.98718087 -2.48881132
H -3.89985472 2.51739501 -1.65363054
H -2.41774171 1.59481092 -1.58119986
-H 0
S 3 1.00
19.2384000 0.0328280
2.8987000 0.2312040
0.6535000 0.8172260
S 1 1.00
0.1776000 1.0000000
S 1 1.00
0.0498000 1.0000000
P 1 1.00
0.3560000 1.0000000
****
-C 0
S 7 1.00
4233.0000000 0.0012200
634.9000000 0.0093420
146.1000000 0.0454520
42.5000000 0.1546570
14.1900000 0.3588660
5.1480000 0.4386320
1.9670000 0.1459180
S 2 1.00
5.1480000 -0.1683670
0.4962000 1.0600910
S 1 1.00
0.1533000 1.0000000
P 4 1.00
18.1600000 0.0185390
3.9860000 0.1154360
1.1430000 0.3861880
0.3594000 0.6401140
P 1 1.00
0.1146000 1.0000000
P 1 1.00
0.0311000 1.0000000
D 1 1.00
0.5870000 1.0000000
****
-Cl 0
S 2 1.00
2.2310000 -0.4900589
0.4720000 1.2542684
S 1 1.00
0.1631000 1.0000000
P 2 1.00
6.2960000 -0.0635641
0.6333000 1.0141355
P 1 1.00
0.1819000 1.0000000
****
-N 0
S 7 1.00
5909.0000000 0.0011900
887.5000000 0.0090990
204.7000000 0.0441450
59.8400000 0.1504640
20.0000000 0.3567410
7.1930000 0.4465330
2.6860000 0.1456030
S 2 1.00
7.1930000 -0.1604050
0.7000000 1.0582150
S 1 1.00
0.2133000 1.0000000
P 4 1.00
26.7900000 0.0182540
5.9560000 0.1164610
1.7070000 0.3901780
0.5314000 0.6371020
P 1 1.00
0.1654000 1.0000000
P 1 1.00
0.0533000 1.0000000
D 1 1.00
0.7360000 1.0000000
****
-P 0
S 2 1.00
1.5160000 -0.5862089
0.3369000 1.2994376
S 1 1.00
0.1211000 1.0000000
P 2 1.00
3.7050000 -0.0691472
0.3934000 1.0161988
P 1 1.00
0.1190000 1.0000000
P 1 1.00
0.0298000 1.0000000
D 1 1.00
0.3640000 1.0000000
****
-As 0
S 2 1.00
0.9635000 -2.6709549
0.5427000 2.9387892
S 1 1.00
0.1407000 1.0000000
P 2 1.00
2.0840000 -0.1137100
0.3224000 1.0380266
P 1 1.00
0.1020000 1.0000000
P 1 1.00
0.0263000 1.0000000
D 1 1.00
0.2860000 1.0000000
****
-Sb 0
S 2 1.00
0.5863000 -4.7537662
0.4293000 5.1096593
S 1 1.00
0.1078000 1.0000000
P 2 1.00
1.1110000 -0.1811707
0.2365000 1.0791649
P 1 1.00
0.0800000 1.0000000
P 1 1.00
0.0220000 1.0000000
D 1 1.00
0.2070000 1.0000000
****
-Bi 0
S 2 1.00
0.5744000 -3.2278875
0.3851000 3.7637689
S 1 1.00
0.1050000 1.0000000
P 2 1.00
0.9105000 -0.2164189
0.2194000 1.1041867
P 1 1.00
0.0745000 1.0000000
P 1 1.00
0.0204000 1.0000000
D 1 1.00
0.1920000 1.0000000
****
-P 0
P-ECP 2 10
d potential
5
1 462.1211423 -10.0000000
2 93.6863701 -79.4864658
2 21.2349094 -28.3668251
2 6.3388415 -9.8577589
2 2.0620684 -1.0163783
s-d potential
5
0 78.0831823 3.0000000
1 58.9576810 12.9104154
2 36.0571255 150.0250298
2 11.2464453 71.7083146
2 2.6757561 23.0397012
p-d potential
6
0 75.1617880 5.0000000
1 57.4544041 6.3446507
2 47.9481748 198.5585104
2 18.4588360 111.1470820
2 5.9414190 40.3944144
2 1.8487507 6.4483233
-CL 0
CL-ECP 2 10
d potential
5
1 94.8130000 -10.0000000
2 165.6440000 66.2729170
2 30.8317000 -28.9685950
2 10.5841000 -12.8663370
2 3.7704000 -1.7102170
s-d potential
5
0 128.8391000 3.0000000
1 120.3786000 12.8528510
2 63.5622000 275.6723980
2 18.0695000 115.6777120
2 3.8142000 35.0606090
p-d potential
6
0 216.5263000 5.0000000
1 46.5723000 7.4794860
2 147.4685000 613.0320000
2 48.9869000 280.8006850
2 13.2096000 107.8788240
2 3.1831000 15.3439560
-AS 0
AS-ECP 3 28
f potential
5
1 375.4748803 -28.0000000
2 72.6554769 -198.3687357
2 15.9162677 -60.4563798
2 4.6420251 -22.3188274
2 1.4789182 -2.1638290
s-f potential
5
0 105.8853870 3.0000000
1 62.5951846 31.8486777
2 34.5017431 200.9958215
2 10.3758594 102.6387604
2 2.5379347 34.1845359
p-f potential
5
0 37.6471440 5.0000000
1 17.2034665 24.2505747
2 18.9075709 48.9174963
2 6.8153452 66.5332259
2 2.0611853 19.6577666
d-f potential
5
0 52.0731335 3.0000000
1 28.0037824 23.3460712
2 14.7051208 80.7854919
2 4.7973194 40.2681347
2 1.1062763 4.8332790
-SB 0
SB-ECP 3 46
f potential
6
0 227.2723558 -0.0692261
1 77.1429882 -31.5434712
2 26.0116501 -115.8407306
2 9.1421159 -42.0224212
2 2.9281082 -20.0463938
2 0.9231136 -2.8796028
s-f potential
5
0 116.0010888 2.9331303
1 59.6755065 44.1104819
2 27.6135849 228.0198050
2 7.8045081 92.5610162
2 1.6934418 31.2537244
p-f potential
5
0 27.8050796 4.9947369
1 10.3929685 38.0223860
2 3.6381067 62.0520654
2 1.9839681 -49.5489389
2 1.5546562 51.3666000
d-f potential
5
0 83.2183030 2.9738470
1 30.3070501 41.6495825
2 13.2014120 104.5919562
2 3.6961611 42.3187857
2 0.7711144 7.9413503
-BI 0
BI-ECP 4 78
g potential
6
0 223.3091971 -0.1833520
1 86.4699216 -53.3389492
2 26.8492203 -201.9117841
2 9.3823622 -76.3115295
2 2.7614708 -24.2578468
2 0.9423923 -4.0319700
s-g potential
6
0 155.9783914 2.7916510
1 54.4591139 71.8553817
2 20.1794558 252.4327444
2 6.1273104 89.6045109
2 1.1805983 61.1744136
2 0.9932464 -33.0471906
p-g potential
6
0 74.5091386 4.8462914
1 28.0487647 65.6883396
2 12.0168508 166.2619673
2 3.6914327 54.1393329
2 0.9080824 28.6204880
2 0.7394617 -12.3452204
d-g potential
6
0 68.0856679 3.2183832
1 23.7250355 54.8952681
2 9.2437053 116.5540708
2 1.8452292 69.0760662
2 1.2209859 -72.6410870
2 0.8740861 38.9400055
f-g potential
6
0 134.3538983 3.9864075
1 51.5812797 63.0262078
2 54.9307284 92.5259959
2 17.0475346 240.9973672
2 3.7702824 62.1844577
2 0.7670500 -1.7251134