ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 05:25:44 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 138.9192 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:1.4,2.1,3.1,4.1,5.1/rA:5nAs4O1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.7504;.7457,1.2916,1.2774;0,0,-.8315;.7457,-1.2916,1.2774;-1.4914,0,1.2774; PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.As ADF 2019 Mar05-2024 05:25:42 1 1 Arsenic TZP 3p t21.O ADF 2019 Mar05-2024 05:25:42 1 1 Oxygen TZP 1s 1 1 -1.43053695 0.26587070 0.00100000 F 0.13761120 0.00066667 F 0.26587070 0.13761120 0.11863891 0.01000000 F 0.06110393 0.00666667 F Cartesian 138.9192 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:1.4,2.1,3.1,4.1,5.1/rA:5nAs4O1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.7498;.8014,1.388,1.3172;0,0,-.9501;.8014,-1.388,1.3172;-1.6028,0,1.3172; 2 2 -1.49929407 0.04073914 0.00100000 F 0.02098690 0.00066667 F 0.04073914 0.02098690 0.02114659 0.01000000 F 0.01099657 0.00666667 F Cartesian 138.9192 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:1.4,2.1,3.1,4.1,5.1/rA:5nAs4O1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.7501;.8115,1.4055,1.3241;0,0,-.9713;.8115,-1.4055,1.3241;-1.6229,0,1.3241; 3 3 -1.50196408 0.01392440 0.00100000 F 0.00715836 0.00066667 F 0.01392440 0.00715836 0.01095602 0.01000000 F 0.00569234 0.00666667 T Cartesian 138.9192 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:1.4,2.1,3.1,4.1,5.1/rA:5nAs4O1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.7502;.8167,1.4145,1.3277;0,0,-.9822;.8167,-1.4145,1.3277;-1.6334,0,1.3277; 4 4 -1.50247940 0.00132020 0.00100000 F 0.00067055 0.00066667 F 0.00132020 0.00067055 0.00214412 0.01000000 T 0.00112336 0.00666667 T Cartesian 138.9192 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:1.4,2.1,3.1,4.1,5.1/rA:5nAs4O1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.7503;.8177,1.4163,1.3284;0,0,-.9844;.8177,-1.4163,1.3284;-1.6354,0,1.3284; 5 5 -1.50251732 0.00108178 0.00100000 F 0.00056492 0.00066667 T 0.00108178 0.00056492 0.00026630 0.01000000 T 0.00014195 0.00666667 T Cartesian 138.9192 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:1.4,2.1,3.1,4.1,5.1/rA:5nAs4O1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.7503;.8176,1.4161,1.3283;0,0,-.9841;.8176,-1.4161,1.3283;-1.6352,0,1.3283; 6 6 CONVERGED -1.50251367 0.00079372 0.00100000 T 0.00040969 0.00066667 T 0.00079372 0.00040969 0.00071116 0.01000000 T 0.00037322 0.00666667 T C(3V) -3 As O O O O 74.92159600 15.99491400 15.99491400 15.99491400 15.99491400 45.68 14.28 62.73 0.273933 273.025 273.025 336.554 336.554 336.941 703.725 719.296 719.858 719.858 As O O O O -0.000 0.000 0.000 -0.361 0.286 -0.191 0.499 -0.053 0.000 -0.300 -0.286 -0.278 0.165 0.053 0.470 0.000 0.000 0.000 -0.251 -0.030 0.432 -0.053 -0.499 0.000 0.321 0.031 -0.382 -0.018 0.496 -0.050 -0.061 0.245 0.000 0.398 -0.099 0.183 0.136 -0.548 0.000 -0.211 0.053 -0.244 -0.038 -0.551 0.061 -0.245 -0.061 0.000 0.299 -0.299 -0.177 0.548 0.136 0.000 0.451 0.310 -0.070 -0.153 0.137 0.247 0.000 -0.000 0.252 0.128 0.221 -0.476 -0.000 0.000 0.247 0.128 -0.221 -0.476 -0.255 0.000 -0.476 0.000 0.000 -0.001 -0.235 -0.408 -0.166 -0.000 0.000 0.503 -0.235 0.408 -0.166 0.471 -0.000 -0.166 0.000 -0.000 0.238 -0.133 -0.231 -0.092 0.000 -0.000 -0.839 -0.133 0.231 -0.092 0.267 -0.000 -0.092 0.005 0.238 0.000 -0.328 -0.566 -0.232 0.000 0.002 -0.000 0.321 -0.554 0.227 -0.014 0.003 0.005 -0.238 0.005 0.000 0.178 0.314 0.128 -0.002 0.000 -0.000 0.191 -0.336 0.137 0.747 0.000 -0.265 273.025495 273.025495 336.554091 336.554091 336.940890 703.725161 719.296211 719.857864 719.857864 0.000022 0.000022 1672.713534 1672.713534 1679.173154 0.040977 2262.522752 2263.752570 2263.752570 0.000001 0.000001 141.108935 141.108935 141.816666 0.007228 407.923568 408.463995 408.463995 1.000000 298.150000 458.1678 458.1678 458.1751 3 C(3V 298.15 40.698 23.884 7.990 72.571 0.889 0.889 7.864 9.641 2.981 2.981 11.451 17.413 138.9192 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3,4,5)/CRV:1.4,2.1,3.1,4.1,5.1/rA:5nAs4O1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.7503;.8176,1.4161,1.3283;0,0,-.9841;.8176,-1.4161,1.3283;-1.6352,0,1.3283; 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 2 3 4 5 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.000 0.000 0.000 0.000 0.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -39.159 -22.057 -19.939 -11.048 -7.430 -4.902 1.105 2.530 5.710 5.921 9.527 12.329 17.559 20.125 26.784 35.487 -3.932 16.038 33.339 37.737 118.040 -39.150 -39.058 -19.939 -7.430 -5.068 -4.902 -3.932 2.531 5.711 9.528 11.362 14.183 16.039 17.559 20.124 26.784 33.339 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 A2 A2 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 A1 E1 E1 A1 E1 A1 A1 E1 A1 E1 A1 E1 A2 E1 A1 A1 E1 A1 E1 A1 A1 E1 E1 A1 E1 A2 E1 A1 E1 E1 A1 A1 E1 A2 E1 E1 E1 A1 A2 E1 A1 E1 A1 A1 E1 E1 A1 A1 E1 A1 E1 A1 E1 E1 E1 A2 A1 A1 E1 A1 E1 E1 E1 A1 A1 A1 E1 1 1 2 2 3 3 4 4 5 5 6 6 1 7 7 8 8 9 9 10 11 10 11 12 12 2 13 13 14 15 14 15 16 3 17 18 19 16 4 20 17 21 18 19 22 23 20 21 24 22 25 23 26 27 28 5 24 25 29 26 30 31 32 27 28 29 33 2.00 4.00 4.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 2.00 4.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -39.1585 -39.1503 -39.0584 -22.0575 -19.9394 -19.9391 -11.0483 -7.4300 -7.4299 -5.0684 -4.9023 -4.9022 -3.9325 -3.9323 1.1054 2.5303 2.5309 5.7100 5.7105 5.9212 9.5272 9.5277 11.3618 12.3292 14.1833 16.0380 16.0389 17.5591 17.5594 20.1240 20.1247 26.7840 26.7843 33.3390 33.3394 33.7411 35.4868 35.4874 37.7374 37.7378 43.5686 43.5772 45.5188 49.0061 49.0104 52.8400 53.8984 65.1193 65.1199 66.7268 73.9308 77.1655 77.1794 112.2268 118.0396 118.0398 118.9233 122.0071 122.0076 129.7752 129.7759 435.8614 438.0956 438.1304 903.4652 915.4030 915.4062 1 2 3 4 5 As O O O O 1.4071 -1.1018 -1.1019 -1.1018 -1.1018 1.0788 1.9173 1.9172 1.9173 1.9173 1.9036 5.1624 5.1625 5.1624 5.1624 10.6105 0.0221 0.0221 0.0221 0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 As O O O O 2.163797 -1.290914 -1.291032 -1.290914 -1.290937 1.773978 -1.193442 -1.193636 -1.193442 -1.193458 1.924020 -1.201206 -1.277243 -1.201206 -1.244365 -0.00000000 -0.00000000 -10.80830140 10.80830140 3.01358573 0.00000000 -0.00000000 3.01358573 -0.00000000 -6.02717146 -23.4315 38.4139 16.9347 -51.0228 -21.7797 -40.8855 Mar05-2024 05:25:41 Nodes: 1 Procs: 1 Mar05-2024 05:25:42 Nodes: 1 Procs: 1 0 Mar05-2024 05:25:42 Nodes: 1 Procs: 1 Mar05-2024 05:25:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 05:25:44 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -1.43053695 -1.49929407 -1.50196408 -1.50247940 -1.50251732 -1.50251367 GEOMETRY CONVERGED