NOSYM 0 ADF 2019 2019-06-03 x86_64_linux_intel / intelmpi Jun10-2022 17:30:03 Phosphorus (TZ2P) c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 c5-54 SINGLE POINT DFT PBEc PBEx TZ2P TZ2P TZ2P TZ2P 139.63932519999997 AuxInfo=1/1/N:11;1;3;7;2/rA:11NiHP4HHHP4HHHF/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s1;/rC:;;;;;;;;;;; PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) t21.Ni ADF 2019 Jun10-2022 17:29:59 1 1 Nickel TZ2P t21.H ADF 2019 Jun10-2022 17:29:55 1 1 Hydrogen TZ2P t21.P ADF 2019 Jun10-2022 17:29:51 1 1 Phosphorus TZ2P t21.F ADF 2019 Jun10-2022 17:29:57 1 1 Fluorine TZ2P 24.87 3.24 37.92 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.010 -7.010 -5.460 -5.460 -5.097 -5.097 -4.785 -4.785 -4.607 -4.607 -2.256 -2.256 -1.475 -1.475 -0.739 -0.739 -0.403 -0.403 -0.275 -0.275 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 1 2 3 4 5 6 7 8 9 10 11 Ni H P H H H P H H H F 0.0762 -0.1753 0.8320 -0.1681 -0.1681 -0.1612 0.8319 -0.1681 -0.1681 -0.1612 -0.5699 6.6008 1.1159 5.2310 1.0977 1.0978 1.0952 5.2311 1.0978 1.0978 1.0951 3.9555 12.5590 0.0537 8.7315 0.0667 0.0667 0.0624 8.7316 0.0667 0.0668 0.0624 5.5979 8.7434 0.0057 0.1855 0.0036 0.0036 0.0036 0.1854 0.0036 0.0036 0.0036 0.0146 0.0205 0.0000 0.0200 0.0000 0.0000 0.0000 0.0200 0.0000 0.0000 0.0000 0.0020 1 2 3 4 5 6 7 8 9 10 11 Ni H P H H H P H H H F 0.414986 -0.404321 1.244060 -0.290394 -0.290428 -0.274066 1.244077 -0.290418 -0.290409 -0.274009 -0.789077 0.268257 -0.456272 0.856055 -0.145095 -0.145361 -0.128116 0.856065 -0.145509 -0.145114 -0.127923 -0.686987 -0.084449 -0.250869 0.739621 -0.139583 -0.140391 -0.017587 0.734703 -0.139396 -0.138235 -0.016143 -0.547671 -11.19343947 -1.48533102 0.00848940 13.20644975 0.12241413 -2.01301029 -30.0324 47.4041 -24.2284 -36.5740 -1.4218 -44.8526 Jun10-2022 17:29:49 Nodes: 1 Procs: 1 Jun10-2022 17:29:51 Nodes: 1 Procs: 1 0 Jun10-2022 17:29:54 Nodes: 1 Procs: 1 Jun10-2022 17:29:55 Nodes: 1 Procs: 1 Hydrogen (TZ2P) 0 Jun10-2022 17:29:57 Nodes: 1 Procs: 1 Jun10-2022 17:29:57 Nodes: 1 Procs: 1 Fluorine (TZ2P) 0 Jun10-2022 17:29:59 Nodes: 1 Procs: 1 Jun10-2022 17:29:59 Nodes: 1 Procs: 1 Nickel (TZ2P) 0 Jun10-2022 17:30:03 Nodes: 1 Procs: 20 *** (NO TITLE) *** 0 ADF 2019 2019-06-03 x86_64_linux_intel / intelmpi Jun10-2022 17:30:45 139.63932519999997 AuxInfo=1/1/N:11;1;9;10;2/rA:11NiHHHHHHHP4P4F/rB:s1;;;;;;;s1s3s4s5;s1s6s7s8;s1;/rC:;;;;;;;;;;; F 11 19.034 466.839 3.735 489.608