NOSYM 2 ADF 2019 305 2020-08-28 x86_64_linux_intel / intelmpi Feb22-2023 13:49:21 Hydrogen (TZ2P) gra1273 SINGLE POINT DFT PBE0 == Not Default == TZ2P TZ2P TZ2P TZ2P 568.8124 AuxInfo=1/0/N:22,31,28,42,59,37,34,25,46,56,49,53,41,40,52,45,13,10,7,4,20,3,2,21,16,18,19,17;1/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28);/CRV:13.3,14.3,15.3,16.3,25.1,26-1,27-1,28.1;/rA:61nHgN4N4NHHNHHNHHNHHO1O1OON4N4CHHCHHCHHCHHCHHCHHC3C3CHHC3CHHCHHC3CHHCHHCHH/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s13;;;s1;s1;s1;s1;s20;s22;s22;s21;s25;s25;s20;s28;s28;s3s22;s31;s31;s2s25;s34;s34;s21;s37;s37;s10s18;s13s16;s2s28;s42;s42;s4s17;s20s41;s46;s46;s2;s49;s49;s7s19s49;s21s45;s53;s53;s3s40;s56;s56;s3s37;s59;s59;/rC:7.8453,9.6204,12.8015;9.6093,8.221,13.7843;7.9517,10.3575,10.5244;4.7645,6.1504,13.1198;4.3723,6.1025,13.9062;4.5134,5.6134,12.4695;8.1528,8.65,17.1087;7.7226,9.2569,17.5787;8.4596,7.9249,17.5018;4.6843,11.9763,10.829;3.917,11.9123,11.255;4.7827,12.569,10.1861;8.3834,13.6971,14.7686;7.6085,14.0932,14.8995;9.1058,14.0007,15.169;7.4894,12.1665,13.3766;6.137,7.8181,13.7876;5.6244,10.3265,12.0464;7.921,9.8372,15.2191;9.8939,11.0276,12.7402;7.7204,7.5281,11.5521;9.8854,11.7042,11.4229;10.811,11.9728,11.1964;9.3415,12.5285,11.4911;8.5941,6.5323,12.2217;8.8435,5.8346,11.5651;8.0811,6.0939,12.9459;11.0271,10.0981,12.8927;11.8441,10.6182,13.0983;11.176,9.6292,12.0337;9.3324,10.8424,10.2899;9.3472,11.3695,9.4521;9.9275,10.0613,10.164;9.8664,7.127,12.8123;10.3757,6.4091,13.2651;10.4283,7.4775,12.0765;8.2036,7.8699,10.1915;7.9608,7.1399,9.5685;9.1912,7.9398,10.2066;5.6946,11.1777,11.1566;8.4627,12.6364,13.9633;10.8094,9.0615,13.9924;11.6058,8.4753,14.0417;10.7257,9.5291,14.861;5.7392,7.0364,12.914;9.8503,12.0126,13.8256;10.5135,12.7257,13.6472;10.0972,11.5723,14.6773;9.0946,7.7257,15.0658;9.8483,7.4075,15.6233;8.4879,6.9604,14.9043;8.3386,8.8275,15.8113;6.3354,7.046,11.5164;6.3128,6.1305,11.1403;5.7953,7.6329,10.93;6.9674,11.4257,10.3515;6.735,11.5008,9.3922;7.3683,12.2854,10.635;7.616,9.1866,9.6742;7.9523,9.3494,8.7574;6.6312,9.0996,9.6228;/R:/0/N:22,28,37,25,31,42,59,34,46,53,56,49,41,45,40,52,1,13,4,10,7,20,21,3,2,16,17,18,19/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:13.3,14.3,15.3,16.3,17.6,22.4,23.4,24.4,25.4,26.1,27.1 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) t21.Hg ADF 2019.305 Feb22-2023 13:48:54 1 1 t21.N ADF 2019.305 Feb22-2023 13:48:40 1 1 Nitrogen TZ2P t21.H ADF 2019.305 Feb22-2023 13:48:32 1 1 Hydrogen TZ2P t21.O ADF 2019.305 Feb22-2023 13:48:46 1 1 Oxygen TZ2P t21.C ADF 2019.305 Feb22-2023 13:48:43 1 1 Carbon TZ2P 26228.00 1447.72 28831.65 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 -13.756 -13.756 -13.546 -13.546 -13.056 -13.056 -12.898 -12.898 -12.507 -12.507 -6.332 -6.332 -5.675 -5.675 -5.517 -5.517 -5.491 -5.491 -5.270 -5.270 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 Hg N N N H H N H H N H H N H H O O O O N N C H H C H H C H H C H H C H H C H H C C C H H C C H H C H H C C H H C H H C H H 0.9603 -0.5816 -0.5897 0.3153 -0.1012 -0.1598 0.3322 -0.1062 -0.1622 0.3210 -0.1071 -0.1607 0.3103 -0.1057 -0.1624 -0.6328 -0.6257 -0.6173 -0.6296 -0.5731 -0.5844 0.6912 -0.2096 -0.2291 0.6981 -0.2071 -0.2296 0.6898 -0.2062 -0.2362 0.6889 -0.2038 -0.2340 0.6871 -0.2042 -0.2327 0.6818 -0.2013 -0.2308 0.6600 0.6476 0.6920 -0.2062 -0.2371 0.6217 0.5905 -0.1795 -0.1506 0.5886 -0.1841 -0.1405 0.6551 0.6058 -0.1896 -0.1553 0.5925 -0.1793 -0.1363 0.6901 -0.2042 -0.2328 10.4268 3.5651 3.5651 3.2182 0.9635 1.0090 3.2159 0.9677 1.0117 3.2143 0.9683 1.0094 3.2168 0.9669 1.0109 3.8276 3.8330 3.8323 3.8319 3.5630 3.5694 2.8855 1.1265 1.1367 2.8850 1.1239 1.1364 2.8885 1.1231 1.1457 2.8917 1.1206 1.1435 2.8938 1.1212 1.1424 2.8933 1.1184 1.1404 2.9839 2.9884 2.8840 1.1230 1.1448 2.9949 2.9005 1.0967 1.0581 2.8984 1.1017 1.0489 2.9924 2.8887 1.1083 1.0636 2.8974 1.0956 1.0440 2.8879 1.1213 1.1417 24.5184 3.9262 3.9331 3.4207 0.1260 0.1384 3.4056 0.1267 0.1381 3.4186 0.1270 0.1389 3.4274 0.1272 0.1391 4.7441 4.7327 4.7227 4.7363 3.9195 3.9241 2.3443 0.0769 0.0859 2.3381 0.0769 0.0867 2.3415 0.0769 0.0841 2.3403 0.0770 0.0842 2.3401 0.0768 0.0839 2.3463 0.0768 0.0841 2.1773 2.1850 2.3448 0.0770 0.0857 2.2052 2.4327 0.0766 0.0860 2.4371 0.0761 0.0853 2.1757 2.4289 0.0751 0.0853 2.4337 0.0774 0.0857 2.3438 0.0768 0.0846 30.0498 0.0847 0.0858 0.0411 0.0117 0.0123 0.0417 0.0118 0.0124 0.0414 0.0117 0.0124 0.0409 0.0117 0.0124 0.0551 0.0541 0.0564 0.0555 0.0849 0.0853 0.0747 0.0062 0.0065 0.0744 0.0062 0.0065 0.0758 0.0062 0.0064 0.0748 0.0062 0.0064 0.0747 0.0062 0.0064 0.0743 0.0062 0.0064 0.1678 0.1680 0.0748 0.0062 0.0065 0.1673 0.0720 0.0063 0.0065 0.0717 0.0062 0.0064 0.1658 0.0724 0.0062 0.0064 0.0720 0.0063 0.0065 0.0738 0.0062 0.0064 14.0447 0.0057 0.0057 0.0047 0.0000 0.0000 0.0047 0.0000 0.0000 0.0047 0.0000 0.0000 0.0047 0.0000 0.0000 0.0060 0.0059 0.0060 0.0059 0.0057 0.0057 0.0044 0.0000 0.0000 0.0044 0.0000 0.0000 0.0044 0.0000 0.0000 0.0043 0.0000 0.0000 0.0043 0.0000 0.0000 0.0043 0.0000 0.0000 0.0110 0.0110 0.0044 0.0000 0.0000 0.0109 0.0043 0.0000 0.0000 0.0043 0.0000 0.0000 0.0110 0.0043 0.0000 0.0000 0.0043 0.0000 0.0000 0.0043 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 Hg N N N H H N H H N H H N H H O O O O N N C H H C H H C H H C H H C H H C H H C C C H H C C H H C H H C C H H C H H C H H 1.200792 -0.218562 -0.216696 0.101122 0.041422 0.023517 0.112034 0.044819 0.027417 0.105994 0.043342 0.025525 0.098500 0.040895 0.023088 -0.458610 -0.457829 -0.452930 -0.466837 -0.218187 -0.219820 0.251916 -0.059259 -0.062895 0.251368 -0.058696 -0.065117 0.249847 -0.059580 -0.068544 0.250818 -0.057815 -0.068137 0.252028 -0.057898 -0.067023 0.249622 -0.057768 -0.067375 0.312423 0.309721 0.251842 -0.058803 -0.064706 0.307950 0.247392 -0.059419 -0.050972 0.248528 -0.058640 -0.046356 0.313153 0.247310 -0.061260 -0.047512 0.246487 -0.057750 -0.046245 0.251962 -0.057479 -0.062115 0.589095 -0.251838 -0.249123 0.026023 0.129732 0.096886 0.037062 0.135918 0.101384 0.028601 0.137138 0.099695 0.018747 0.132642 0.095029 -0.508901 -0.512502 -0.500478 -0.505278 -0.253465 -0.256537 0.201981 -0.000025 -0.026322 0.202394 0.000482 -0.031422 0.198118 0.003291 -0.044920 0.196206 0.006614 -0.043432 0.197619 0.005987 -0.041171 0.195754 0.006635 -0.042120 0.316531 0.309203 0.201936 -0.000117 -0.030414 0.309978 0.216498 -0.006698 -0.007110 0.215407 -0.007853 0.001854 0.312171 0.218289 -0.010924 -0.001158 0.211917 -0.006036 0.005118 0.198640 0.003458 -0.026189 0.654051 -0.250295 -0.255894 -0.211104 0.241560 0.174748 -0.677741 0.404432 0.355560 -0.469679 0.332160 0.259764 -0.340126 0.288848 0.218027 -0.459863 -0.480654 -0.528470 -0.531132 -0.259641 -0.257570 0.210644 0.002046 -0.031421 0.190843 0.003116 -0.038221 0.184545 0.001318 -0.035633 0.194724 -0.002095 -0.029188 0.188195 0.006218 -0.028514 0.197896 -0.002149 -0.021470 0.494455 0.310470 0.193318 -0.003315 -0.029515 0.296744 0.190888 0.024468 0.015794 0.196300 -0.019174 0.015729 0.537785 0.196933 0.004127 0.024936 0.194935 -0.012597 0.002313 0.197088 -0.002608 -0.026909 79.03240109 90.83257432 121.36085190 170.95360000 -424.48727500 845.44512281 1136.49583111 -156.91454674 1272.87503023 581.40182174 -297.3996 5520.9363 -3995.7690 -485.8469 -2111.6920 -1369.7711 Feb22-2023 13:48:32 Nodes: 1 Procs: 1 Feb22-2023 13:48:32 Nodes: 1 Procs: 1 0 Feb22-2023 13:48:34 Nodes: 1 Procs: 1 Feb22-2023 13:48:40 Nodes: 1 Procs: 1 Nitrogen (TZ2P) 0 Feb22-2023 13:48:42 Nodes: 1 Procs: 1 Feb22-2023 13:48:43 Nodes: 1 Procs: 1 Carbon (TZ2P) 0 Feb22-2023 13:48:45 Nodes: 1 Procs: 1 Feb22-2023 13:48:46 Nodes: 1 Procs: 1 Oxygen (TZ2P) 0 Feb22-2023 13:48:52 Nodes: 1 Procs: 1 Feb22-2023 13:48:54 Nodes: 1 Procs: 1 Mercury (TZ2P, all electron) 0 Feb22-2023 13:49:21 Nodes: 1 Procs: 1 *** (NO TITLE) *** 2 ADF 2019 305 2020-08-28 x86_64_linux_intel / intelmpi Feb22-2023 21:50:01 568.8124 AuxInfo=1/0/N:46,49,48,54,61,51,50,47,56,60,57,59,53,52,58,55,7,6,5,4,8,3,2,9,42,44,45,43;1/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28);/CRV:13.3,14.3,15.3,16.3,25.1,26-1,27-1,28.1;/rA:61nHgN4N4NNNNN4N4HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHO1O1OOCCCCCCC3C3CC3CCC3CCC/rB:s1;s1;;;;;s1;s1;s4;s4;s5;s5;s6;s6;s7;s7;;;;;;;;;;;;;;;;;;;;;;;;;;;s1;s1;s8s18s19;s9s20s21;s8s22s23;s3s24s25s46;s2s26s27s47;s9s28s29;s6s44;s7s42;s2s30s31s48;s4s43;s8s32s33s53;s2s34s35;s5s45s57;s9s36s37s55;s3s38s39s52;s3s40s41s51;/rC:7.8453,9.6204,12.8015;9.6093,8.221,13.7843;7.9517,10.3575,10.5244;4.7645,6.1504,13.1198;8.1528,8.65,17.1087;4.6843,11.9763,10.829;8.3834,13.6971,14.7686;9.8939,11.0276,12.7402;7.7204,7.5281,11.5521;4.3723,6.1025,13.9062;4.5134,5.6134,12.4695;7.7226,9.2569,17.5787;8.4596,7.9249,17.5018;3.917,11.9123,11.255;4.7827,12.569,10.1861;7.6085,14.0932,14.8995;9.1058,14.0007,15.169;10.811,11.9728,11.1964;9.3415,12.5285,11.4911;8.8435,5.8346,11.5651;8.0811,6.0939,12.9459;11.8441,10.6182,13.0983;11.176,9.6292,12.0337;9.3472,11.3695,9.4521;9.9275,10.0613,10.164;10.3757,6.4091,13.2651;10.4283,7.4775,12.0765;7.9608,7.1399,9.5685;9.1912,7.9398,10.2066;11.6058,8.4753,14.0417;10.7257,9.5291,14.861;10.5135,12.7257,13.6472;10.0972,11.5723,14.6773;9.8483,7.4075,15.6233;8.4879,6.9604,14.9043;6.3128,6.1305,11.1403;5.7953,7.6329,10.93;6.735,11.5008,9.3922;7.3683,12.2854,10.635;7.9523,9.3494,8.7574;6.6312,9.0996,9.6228;7.4894,12.1665,13.3766;6.137,7.8181,13.7876;5.6244,10.3265,12.0464;7.921,9.8372,15.2191;9.8854,11.7042,11.4229;8.5941,6.5323,12.2217;11.0271,10.0981,12.8927;9.3324,10.8424,10.2899;9.8664,7.127,12.8123;8.2036,7.8699,10.1915;5.6946,11.1777,11.1566;8.4627,12.6364,13.9633;10.8094,9.0615,13.9924;5.7392,7.0364,12.914;9.8503,12.0126,13.8256;9.0946,7.7257,15.0658;8.3386,8.8275,15.8113;6.3354,7.046,11.5164;6.9674,11.4257,10.3515;7.616,9.1866,9.6742;/R:/0/N:46,48,51,47,49,54,61,50,56,59,60,57,53,55,52,58,1,7,4,6,5,8,9,3,2,42,43,44,45/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:13.3,14.3,15.3,16.3,17.6,22.4,23.4,24.4,25.4,26.1,27.1 Hg 1 -2581.785 9945.344 3369.522 10733.080