Gaussian 09 GINC-KIMIK2120 CBGUSER 000022514 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.22009999999983 1 1 AuxInfo=1/0/N:13,22,16,20,21,14,15,9,10,18,19,11,12,8,6,7,3,17,5,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:2.3,4.3,5.3,10.3,11.3,18.3,21.4/rA:54ON4CCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s2;s2;s3s4;s6;s7s9;s5;s5;s2;s11;s12;s14s15;s4;s17;s17;s18;s19;s20s21;s3;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2739.inp" -scrdir="/scratch/" chk=000022514.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022514 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 4 49 3 6 7 13 8 23 24 5 8 17 11 12 25 9 26 27 10 28 29 30 31 10 32 33 34 35 14 36 37 15 38 39 40 41 42 16 43 44 16 45 46 47 48 18 19 20 50 21 51 22 52 22 53 54 1.4369 0.9714 1.521 1.5426 1.5424 1.521 1.5279 1.0958 1.0957 1.5275 1.5529 1.532 1.5347 1.5346 1.0988 1.516 1.0954 1.0938 1.5159 1.0955 1.0944 1.0936 1.0874 1.5128 1.0937 1.0964 1.0936 1.0965 1.5271 1.0957 1.0932 1.5269 1.0952 1.0972 1.0923 1.0952 1.0937 1.5255 1.0961 1.0972 1.5256 1.097 1.096 1.0958 1.0969 1.3751 1.3751 1.395 1.0848 1.3949 1.0843 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 4 3 3 3 6 6 7 2 2 2 8 8 23 1 1 1 5 5 8 4 4 4 11 11 12 2 2 2 9 9 26 2 2 2 10 10 28 3 3 3 4 4 30 6 6 6 10 10 32 7 7 7 9 9 34 5 5 5 14 14 36 5 5 5 15 15 38 2 2 2 40 40 41 11 11 11 16 16 43 12 12 12 16 16 45 14 14 14 15 15 47 4 4 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 49 6 7 13 7 13 13 8 23 24 23 24 24 5 8 17 8 17 17 11 12 25 12 25 25 9 26 27 26 27 27 10 28 29 28 29 29 4 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 40 41 42 41 42 42 16 43 44 43 44 44 16 45 46 45 46 46 15 47 48 47 48 48 18 19 19 20 50 50 21 51 51 22 52 52 22 53 53 21 54 54 109.2723 110.3316 110.5698 109.2276 105.7775 110.5713 110.3298 108.9255 107.5006 107.2726 112.3303 111.701 108.8996 106.7317 107.373 110.0617 110.2942 110.1656 112.0396 110.6717 110.685 110.19 110.8575 106.6779 107.6355 104.6772 108.7737 110.395 108.6864 113.5976 110.4708 104.6597 108.4508 109.7592 110.9427 113.3845 109.4505 113.8125 112.9221 105.4788 109.4777 107.3853 107.3389 103.0544 112.2111 110.3778 112.519 110.5225 108.1277 103.0304 112.1418 110.432 112.5203 110.5487 108.1402 111.6588 111.6683 112.0228 108.1699 105.1353 107.8694 111.6687 111.5641 110.7335 107.4709 108.3308 106.8684 110.5484 108.0858 108.7905 107.666 111.752 109.9283 111.6547 109.7261 109.4893 109.6033 109.3653 106.8828 111.6614 109.4311 109.6717 109.4465 109.6045 106.9074 111.5703 109.6843 109.4157 109.6774 109.4191 106.962 118.531 118.5476 122.9213 118.5412 122.6475 118.8088 118.5333 123.5702 117.8963 119.9985 120.0075 119.9938 120.0055 120.0323 119.9621 120.0001 120.0005 119.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 49 49 49 6 6 6 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 6 6 6 7 7 7 2 2 2 23 23 23 24 24 24 1 1 1 8 8 8 17 17 17 1 1 1 5 5 5 17 17 17 1 1 5 5 8 8 4 4 4 12 12 12 25 25 25 4 4 4 11 11 11 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 6 6 6 32 32 32 33 33 33 5 5 5 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 11 11 11 43 43 43 44 44 44 12 12 12 45 45 45 46 46 46 4 4 19 19 4 4 18 18 17 17 50 50 17 17 51 51 18 18 52 52 19 19 53 53 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 8 17 8 23 24 8 23 24 8 23 24 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 40 41 42 40 41 42 40 41 42 4 30 31 4 30 31 4 30 31 11 12 25 11 12 25 11 12 25 3 30 31 3 30 31 3 30 31 18 19 18 19 18 19 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 10 32 33 10 32 33 10 32 33 9 34 35 9 34 35 9 34 35 7 34 35 7 34 35 7 34 35 16 43 44 16 43 44 16 43 44 16 45 46 16 45 46 16 45 46 15 47 48 15 47 48 15 47 48 14 47 48 14 47 48 14 47 48 20 50 20 50 21 51 21 51 22 52 22 52 22 53 22 53 21 54 21 54 20 54 20 54 80.5005 -37.7636 -159.9609 58.613 -179.4313 -62.4491 175.2776 -62.7668 54.2155 -63.1288 58.8269 175.8091 132.8865 16.8568 -104.5067 13.2789 -102.7508 135.8857 -106.1705 137.7998 16.4363 -105.8906 135.6354 16.1075 13.5601 -104.9139 135.5582 133.1685 14.6945 -104.8334 72.1983 -170.1982 -50.8668 -49.3985 68.2049 -172.4636 -166.063 -48.4595 70.8719 177.8246 -56.5607 60.3664 58.8444 -175.5409 -58.6138 -63.8629 61.7519 178.679 -62.1813 61.1325 -179.9283 54.1521 177.4659 -63.5949 178.3473 -58.3388 60.6004 -57.1786 175.4018 59.1713 -173.1111 59.4694 -56.7612 63.7801 -63.6394 -179.8699 -177.4239 2.5447 -59.9971 119.9716 63.1843 -116.847 177.8323 56.5796 -64.5433 54.6182 -66.6344 172.2427 -62.2919 176.4554 55.3325 -177.8191 61.8906 -57.0052 -54.6127 -174.903 66.2012 61.7075 -58.5829 -177.4787 -35.197 -156.4848 82.8392 80.8932 -40.3946 -161.0705 -155.6968 83.0154 -37.6605 -35.3713 -156.6099 82.7074 81.3978 -39.8408 -160.5236 -154.9641 83.7973 -36.8855 44.0212 165.0021 -73.9756 165.0997 -73.9194 47.1029 -73.9136 47.0674 168.0897 -54.7912 -176.5167 66.4718 68.4706 -53.2549 -170.2664 -176.4844 61.7901 -55.2214 54.7765 -66.5535 176.4705 177.4374 56.1074 -60.8686 -67.4279 171.242 54.2661 54.4602 176.1944 -66.7653 176.2566 -62.0093 55.0311 -66.8746 54.8595 171.8999 -54.4528 -176.1909 66.7707 66.8683 -54.8699 -171.9082 -176.1857 62.0762 -54.9621 179.9897 -0.5979 0.0225 179.4349 -179.98 0.1725 -0.0128 -179.8604 -0.0206 179.8551 -179.456 0.4198 0.0012 -179.9465 179.8575 -0.0903 0.0099 179.9567 -179.8659 0.0809 0.0 -179.9468 179.9478 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 324 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 95824 LenC2= 17234 LenP2D= 53611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.31D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00298 0.00343 0.00388 0.00428 0.00522 0.00544 0.00593 0.00645 0.00681 0.00685 0.00790 0.01695 0.01888 0.01966 0.02143 0.02158 0.02159 0.02167 0.02170 0.02216 0.02297 0.02400 0.02439 0.02500 0.03558 0.03715 0.03775 0.03952 0.04182 0.04259 0.04289 0.04541 0.04584 0.04651 0.04830 0.04868 0.04871 0.04920 0.04959 0.04981 0.05091 0.05203 0.05242 0.05435 0.05549 0.05625 0.05706 0.05756 0.05803 0.06097 0.06168 0.06519 0.06866 0.06968 0.07039 0.07188 0.07317 0.07382 0.07870 0.08037 0.08087 0.08125 0.08208 0.08269 0.08365 0.08671 0.08839 0.09037 0.09198 0.09317 0.11070 0.12030 0.12112 0.12144 0.12391 0.12887 0.14650 0.15682 0.15694 0.15971 0.15999 0.16001 0.16007 0.16032 0.16088 0.16229 0.16571 0.16813 0.17494 0.18489 0.20629 0.20936 0.21416 0.22007 0.22102 0.22942 0.23186 0.24617 0.25610 0.26462 0.27120 0.27898 0.28222 0.28420 0.29180 0.29450 0.29545 0.29582 0.29760 0.29982 0.30064 0.30327 0.30703 0.31303 0.32579 0.33763 0.33935 0.33997 0.34022 0.34034 0.34038 0.34082 0.34100 0.34129 0.34136 0.34159 0.34176 0.34180 0.34210 0.34263 0.34290 0.34339 0.34361 0.34396 0.34401 0.34420 0.34460 0.34495 0.34670 0.34798 0.35178 0.35269 0.35277 0.35334 0.35445 0.35617 0.36627 0.39610 0.42538 0.43485 0.46514 0.46977 0.48646 0.49757 0.52873 RFO step: Lambda=-9.81908951D-08. 1 2 0.00113699 0.00000078 0.00000089 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 2.79868 1.87223 2.92164 2.94602 2.96575 2.87741 2.90349 2.08329 2.08608 2.97326 2.94981 2.92674 2.93333 2.94168 2.09912 2.90350 2.08333 2.07912 2.90980 2.08199 2.07893 2.08888 2.08260 2.92351 2.08191 2.08850 2.08181 2.08695 2.92866 2.09541 2.09314 2.92402 2.08936 2.10577 2.07668 2.08069 2.08100 2.91959 2.09091 2.09731 2.91838 2.09635 2.09007 2.08985 2.09656 2.68518 2.67745 2.66917 2.07374 2.67378 2.06898 2.67365 2.07029 2.66981 2.07023 2.06929 1.90061 1.94089 1.90763 1.93368 1.83484 1.93017 1.91399 2.00311 1.87317 1.84599 1.91082 1.93237 1.89437 1.92757 1.78861 1.93574 1.96308 1.93315 1.91129 1.99354 1.93439 1.86414 1.92132 1.87915 1.86513 1.83634 1.86592 1.90235 1.93615 2.00793 1.90856 1.84839 1.86969 1.88950 1.94799 1.99820 1.90419 1.91199 1.95162 1.92577 1.89249 1.88152 1.89881 1.79054 1.93932 1.94713 1.96819 1.94119 1.87831 1.80365 1.94039 1.93917 1.96976 1.93033 1.88111 1.94820 1.90724 1.93575 1.91501 1.88878 1.86704 1.95086 1.92638 1.91937 1.92159 1.87268 1.87052 1.91368 1.90308 1.90229 1.91387 1.91378 1.91704 1.95638 1.91013 1.90531 1.92490 1.90339 1.86118 1.94117 1.90554 1.91294 1.91173 1.92855 1.86212 1.93419 1.92143 1.91066 1.92451 1.90898 1.86265 2.09792 2.11647 2.06858 2.10874 2.10105 2.07316 2.10732 2.08156 2.09430 2.09798 2.09097 2.09415 2.09993 2.08912 2.09413 2.08373 2.09892 2.10050 -0.78602 -2.88082 1.36401 1.08282 -3.07251 -1.05261 3.10084 -1.05449 0.96542 -1.07132 1.05653 3.07644 2.38902 0.32932 -1.73185 0.32653 -1.73318 2.48884 -1.73801 2.48547 0.42430 -1.95374 2.24823 0.19689 0.13106 -1.95015 2.28170 2.20649 0.12527 -1.92607 1.04087 3.13645 -1.05413 -1.11944 0.97614 3.06875 -3.13506 -1.03948 1.05312 -2.99875 -0.90024 1.21566 1.17716 -3.00751 -0.89161 -0.91074 1.18777 -2.97952 -1.09362 1.08862 3.11410 0.89282 3.07506 -1.18264 3.03804 -1.06291 0.96257 -0.98496 -3.11918 1.11106 -3.05491 1.09406 -0.95889 1.07084 -1.06337 -3.11632 3.13300 0.01426 -1.00338 2.16106 1.17156 -1.94718 3.14146 1.02006 -1.03402 0.95231 -1.16908 3.06002 -1.07478 3.08701 1.03292 3.08966 0.94475 -1.11542 -0.97108 -3.11599 1.10702 1.06480 -1.08012 -3.14029 -0.65758 -2.76512 1.42195 1.35412 -0.75342 -2.84954 -2.75131 1.42433 -0.67179 -0.53459 -2.65226 1.53589 1.49429 -0.62339 -2.71843 -2.61495 1.55056 -0.54448 0.73667 2.83439 -1.33993 2.82421 -1.36125 0.74762 -1.34701 0.75071 2.85957 -0.96012 -3.10151 1.15066 1.15677 -0.98462 -3.01563 -3.09503 1.04677 -0.98425 0.98616 -1.12544 3.12388 3.13379 1.02219 -1.01167 -1.11938 3.05220 1.01834 0.95633 3.09008 -1.15075 3.08933 -1.06011 0.98225 -1.15556 0.97819 3.02055 -0.96495 -3.09690 1.14313 1.14302 -0.98893 -3.03209 -3.09364 1.05760 -0.98556 -3.12973 0.03540 -0.01037 -3.12843 3.13423 -0.00818 0.01512 -3.12729 0.00103 -3.12571 3.11946 -0.00728 -0.01060 3.12605 3.13181 -0.01472 0.00375 -3.12882 3.13046 -0.00211 0.00098 3.13354 -3.13565 -0.00309 -0.00001 0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00007 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 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-0.00134 -0.00150 -0.00146 -0.00119 -0.00135 -0.00131 -0.00135 -0.00151 -0.00148 0.00147 0.00171 0.00168 0.00134 0.00158 0.00155 0.00148 0.00171 0.00169 -0.00018 -0.00028 -0.00027 -0.00012 -0.00023 -0.00022 -0.00024 -0.00034 -0.00034 0.00000 0.00000 -0.00024 0.00010 0.00010 -0.00014 -0.00003 -0.00003 -0.00027 0.00063 0.00059 0.00063 0.00076 0.00073 0.00076 0.00047 0.00044 0.00048 0.00055 0.00048 0.00064 0.00053 0.00046 0.00063 0.00067 0.00060 0.00076 0.00096 0.00105 0.00107 0.00116 0.00076 0.00086 -0.00018 -0.00004 -0.00026 -0.00012 0.00002 -0.00019 -0.00013 0.00001 -0.00021 -0.00020 0.00009 -0.00030 -0.00023 0.00006 -0.00034 -0.00025 0.00004 -0.00036 0.00059 0.00043 0.00044 0.00075 0.00059 0.00059 0.00065 0.00049 0.00049 -0.00102 -0.00114 -0.00109 -0.00119 -0.00131 -0.00126 -0.00120 -0.00132 -0.00127 0.00027 0.00034 0.00032 0.00042 0.00049 0.00047 0.00052 0.00059 0.00057 0.00028 0.00024 0.00031 0.00026 0.00021 0.00028 0.00023 0.00019 0.00026 0.00034 0.00043 0.00034 0.00016 0.00026 0.00017 0.00061 0.00070 0.00062 -0.00016 -0.00016 -0.00016 -0.00017 -0.00018 -0.00017 -0.00021 -0.00021 -0.00021 -0.00012 -0.00003 -0.00009 -0.00016 -0.00006 -0.00013 -0.00013 -0.00004 -0.00010 -0.00011 -0.00032 -0.00020 -0.00041 0.00012 0.00006 0.00021 0.00015 0.00000 0.00000 0.00021 0.00021 -0.00003 -0.00002 0.00003 0.00004 0.00019 0.00015 0.00019 0.00015 -0.00017 -0.00013 -0.00018 -0.00014 2.79862 1.87232 2.92171 2.94623 2.96553 2.87743 2.90338 2.08329 2.08606 2.97350 2.94973 2.92662 2.93329 2.94175 2.09909 2.90355 2.08330 2.07912 2.90971 2.08203 2.07893 2.08891 2.08263 2.92343 2.08189 2.08851 2.08180 2.08700 2.92871 2.09546 2.09312 2.92406 2.08934 2.10558 2.07667 2.08070 2.08098 2.91962 2.09091 2.09731 2.91843 2.09636 2.09005 2.08984 2.09656 2.68512 2.67744 2.66917 2.07370 2.67383 2.06898 2.67362 2.07029 2.66980 2.07023 2.06929 1.90032 1.94082 1.90753 1.93367 1.83485 1.93023 1.91409 2.00300 1.87315 1.84600 1.91083 1.93241 1.89444 1.92757 1.78882 1.93581 1.96287 1.93325 1.91113 1.99354 1.93433 1.86420 1.92133 1.87911 1.86515 1.83639 1.86599 1.90233 1.93624 2.00781 1.90851 1.84834 1.86964 1.88960 1.94783 1.99835 1.90419 1.91208 1.95167 1.92572 1.89241 1.88171 1.89862 1.79056 1.93940 1.94693 1.96828 1.94112 1.87837 1.80353 1.94045 1.93920 1.96990 1.93031 1.88103 1.94821 1.90730 1.93585 1.91486 1.88866 1.86714 1.95077 1.92640 1.91915 1.92140 1.87276 1.87094 1.91369 1.90307 1.90233 1.91378 1.91384 1.91703 1.95652 1.91004 1.90531 1.92491 1.90334 1.86117 1.94108 1.90558 1.91298 1.91167 1.92858 1.86215 1.93415 1.92134 1.91071 1.92458 1.90897 1.86267 2.09782 2.11658 2.06856 2.10881 2.10100 2.07315 2.10727 2.08207 2.09384 2.09796 2.09098 2.09415 2.09998 2.08910 2.09409 2.08370 2.09895 2.10050 -0.78844 -2.88312 1.36175 1.08270 -3.07271 -1.05272 3.10064 -1.05477 0.96521 -1.07147 1.05631 3.07629 2.38769 0.32782 -1.73332 0.32534 -1.73452 2.48753 -1.73937 2.48395 0.42282 -1.95227 2.24994 0.19857 0.13241 -1.94857 2.28325 2.20797 0.12699 -1.92438 1.04069 3.13617 -1.05441 -1.11956 0.97592 3.06853 -3.13530 -1.03982 1.05279 -2.99875 -0.90024 1.21542 1.17726 -3.00741 -0.89176 -0.91077 1.18774 -2.97979 -1.09299 1.08921 3.11473 0.89358 3.07579 -1.18188 3.03851 -1.06247 0.96305 -0.98441 -3.11870 1.11171 -3.05437 1.09452 -0.95826 1.07151 -1.06278 -3.11556 3.13396 0.01531 -1.00232 2.16223 1.17232 -1.94632 3.14127 1.02002 -1.03428 0.95220 -1.16906 3.05983 -1.07491 3.08702 1.03272 3.08946 0.94484 -1.11572 -0.97131 -3.11593 1.10669 1.06454 -1.08008 -3.14064 -0.65699 -2.76468 1.42239 1.35487 -0.75283 -2.84895 -2.75066 1.42482 -0.67129 -0.53560 -2.65340 1.53479 1.49310 -0.62470 -2.71969 -2.61615 1.54923 -0.54575 0.73694 2.83473 -1.33961 2.82463 -1.36076 0.74808 -1.34649 0.75130 2.86014 -0.95984 -3.10127 1.15096 1.15703 -0.98440 -3.01535 -3.09480 1.04696 -0.98399 0.98649 -1.12501 3.12423 3.13396 1.02245 -1.01149 -1.11877 3.05291 1.01896 0.95618 3.08992 -1.15091 3.08916 -1.06029 0.98207 -1.15577 0.97797 3.02034 -0.96507 -3.09692 1.14304 1.14286 -0.98900 -3.03222 -3.09377 1.05756 -0.98566 -3.12984 0.03508 -0.01057 -3.12884 3.13435 -0.00812 0.01533 -3.12714 0.00103 -3.12570 3.11967 -0.00707 -0.01063 3.12602 3.13185 -0.01468 0.00394 -3.12867 3.13065 -0.00196 0.00081 3.13341 -3.13583 -0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.005368 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.092623e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 4 49 3 6 7 13 8 23 24 5 8 17 11 12 25 9 26 27 10 28 29 30 31 10 32 33 34 35 14 36 37 15 38 39 40 41 42 16 43 44 16 45 46 47 48 18 19 20 50 21 51 22 52 22 53 54 1.481 0.9907 1.5461 1.559 1.5694 1.5227 1.5365 1.1024 1.1039 1.5734 1.561 1.5488 1.5522 1.5567 1.1108 1.5365 1.1024 1.1002 1.5398 1.1017 1.1001 1.1054 1.1021 1.5471 1.1017 1.1052 1.1016 1.1044 1.5498 1.1088 1.1076 1.5473 1.1056 1.1143 1.0989 1.1011 1.1012 1.545 1.1065 1.1098 1.5443 1.1093 1.106 1.1059 1.1095 1.4209 1.4168 1.4125 1.0974 1.4149 1.0949 1.4148 1.0956 1.4128 1.0955 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 4 3 3 3 6 6 7 2 2 2 8 8 23 1 1 1 5 5 8 4 4 4 11 11 12 2 2 2 9 9 26 2 2 2 10 10 28 3 3 3 4 4 30 6 6 6 10 10 32 7 7 7 9 9 34 5 5 5 14 14 36 5 5 5 15 15 38 2 2 2 40 40 41 11 11 11 16 16 43 12 12 12 16 16 45 14 14 14 15 15 47 4 4 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 49 6 7 13 7 13 13 8 23 24 23 24 24 5 8 17 8 17 17 11 12 25 12 25 25 9 26 27 26 27 27 10 28 29 28 29 29 4 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 40 41 42 41 42 42 16 43 44 43 44 44 16 45 46 45 46 46 15 47 48 47 48 48 18 19 19 20 50 50 21 51 51 22 52 52 22 53 53 21 54 54 108.8967 111.2049 109.2993 110.7918 105.1285 110.5906 109.6633 114.7696 107.3249 105.7672 109.4817 110.7167 108.5392 110.4419 102.4797 110.9099 112.476 110.7614 109.5091 114.2212 110.8322 106.8072 110.0835 107.6673 106.864 105.2144 106.9091 108.9965 110.9332 115.046 109.3525 105.9049 107.1254 108.2604 111.6115 114.4884 109.1023 109.549 111.8193 110.3387 108.4314 107.8034 108.7938 102.5902 111.1151 111.5624 112.7688 111.2218 107.6191 103.3414 111.1764 111.1065 112.859 110.5998 107.7797 111.6236 109.2767 110.9104 109.7218 108.2189 106.9733 111.7759 110.3733 109.9717 110.099 107.2965 107.1729 109.646 109.0382 108.9933 109.6566 109.6518 109.8381 112.0921 109.4425 109.1661 110.2885 109.0561 106.638 111.2207 109.1793 109.6035 109.534 110.4977 106.6915 110.8208 110.0899 109.4727 110.2663 109.3764 106.7219 120.2017 121.265 118.5207 120.8219 120.3813 118.7834 120.7405 119.2648 119.9947 120.2054 119.8035 119.9857 120.3173 119.6975 119.9846 119.3892 120.2592 120.3496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 49 49 49 6 6 6 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 6 6 6 7 7 7 2 2 2 23 23 23 24 24 24 1 1 1 8 8 8 17 17 17 1 1 1 5 5 5 17 17 17 1 1 5 5 8 8 4 4 4 12 12 12 25 25 25 4 4 4 11 11 11 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 6 6 6 32 32 32 33 33 33 5 5 5 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 11 11 11 43 43 43 44 44 44 12 12 12 45 45 45 46 46 46 4 4 19 19 4 4 18 18 17 17 50 50 17 17 51 51 18 18 52 52 19 19 53 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 8 17 8 23 24 8 23 24 8 23 24 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 40 41 42 40 41 42 40 41 42 4 30 31 4 30 31 4 30 31 11 12 25 11 12 25 11 12 25 3 30 31 3 30 31 3 30 31 18 19 18 19 18 19 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 10 32 33 10 32 33 10 32 33 9 34 35 9 34 35 9 34 35 7 34 35 7 34 35 7 34 35 16 43 44 16 43 44 16 43 44 16 45 46 16 45 46 16 45 46 15 47 48 15 47 48 15 47 48 14 47 48 14 47 48 14 47 48 20 50 20 50 21 51 21 51 22 52 22 52 22 53 22 53 21 54 21 54 20 54 20 -45.0354 -165.0589 78.1518 62.0411 -176.042 -60.3099 177.6653 -60.4178 55.3143 -61.3822 60.5347 176.2668 136.8809 18.8685 -99.2279 18.7088 -99.3036 142.6 -99.5808 142.4068 24.3104 -111.9411 128.8143 11.2809 7.5094 -111.7352 130.7315 126.4223 7.1777 -110.3556 59.6373 179.7054 -60.3974 -64.1391 55.929 175.8262 -179.6259 -59.5578 60.3394 -171.8158 -51.5799 69.6521 67.4464 -172.3177 -51.0857 -52.1817 68.0542 -170.7138 -62.6598 62.3733 178.4247 51.1549 176.188 -67.7605 174.0667 -60.9002 55.1513 -56.4341 -178.7157 63.6591 -175.0334 62.6851 -54.9401 61.3548 -60.9268 -178.552 179.5075 0.817 -57.4897 123.8199 67.1253 -111.5652 179.9922 58.4452 -59.2452 54.5635 -66.9835 175.3262 -61.5804 176.8726 59.1822 177.0246 54.13 -63.9089 -55.6386 -178.5333 63.4278 61.0084 -61.8863 -179.9251 -37.6763 -158.4295 81.4717 77.5853 -43.1679 -163.2667 -157.6386 81.6082 -38.4906 -30.6295 -151.9634 87.9998 85.6163 -35.7176 -155.7544 -149.8259 88.8403 -31.1965 42.208 162.3987 -76.7723 161.8156 -77.9937 42.8353 -77.1782 43.0125 163.8415 -55.0108 -177.7033 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -13.1151 4.8552 -0.3837 13.9902 -73.3081 -109.2223 -121.7300 -12.0123 -2.0957 3.4845 28.1120 -7.8021 -20.3099 -12.0123 -2.0957 3.4845 -226.9487 -52.6197 -0.7367 -19.3330 50.5203 0.0284 -22.6607 -12.1419 10.1021 -6.0515 -5332.2566 -2868.1488 -789.6271 -130.3524 13.9191 -147.9715 19.3213 11.5896 22.2336 -1536.8386 -1156.6306 -610.1491 4.6699 1.5428 -29.8597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:13,22,16,20,21,14,15,9,10,18,19,11,12,8,6,7,3,17,5,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:2.3,4.3,5.3,10.3,11.3,18.3,21.4/rA:54ON4CCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s2;s2;s3s4;s6;s7s9;s5;s5;s2;s11;s12;s14s15;s4;s17;s17;s18;s19;s20s21;s3;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3794579 0.1773953 0.1384901 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 276 276 277 279 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 95824 LenC2= 17159 LenP2D= 53171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.18D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 271 272 274 275 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -909.325921727696 -909.446234379289 -0.120312651593 -909.785307526390 -0.339073147100 -909.798337618178 -0.013030091789 -909.804991845453 -0.006654227275 -909.805408043647 -0.000416198194 -909.805461011508 -0.000052967860 -909.805468501375 -0.000007489868 -909.805520264906 -0.000051763530 -909.805520720549 -0.000000455644 -909.805520711922 0.000000008627 -909.805520778845 -0.000000066923 -909.805520781565 -0.000000002720 -909.805520781890 -0.000000000326 -909.805520781881 0.000000000009 -909.805520781860 0.000000000021 -909.805520782 16 9.064006163378e+02 -5.997917517731e+03 2.229512150923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769707. IVT= 264602 IEndB= 264602 NGot= 2818572288 MDV= 1999377002 LenX= 1999377002 LenY= 1999295905 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.15987473e+00 1.91017135e+00 -1.50950315e-01 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004021349 -0.020767127 0.026956829 0.002673394 0.008434720 0.002599155 0.006076411 -0.007170967 -0.010149991 -0.007511509 -0.001472835 -0.015390591 0.007637356 0.008692312 -0.003706179 -0.004048090 -0.003001703 -0.008083346 -0.003427367 -0.001860846 0.007178669 0.001930053 -0.005985251 0.009142607 -0.007333120 0.006687121 -0.010044427 -0.006645501 -0.010353833 0.003644111 0.006159864 0.006316730 -0.007803675 0.007345466 -0.002240936 -0.000195746 -0.008871333 0.001740833 -0.003385125 0.005539439 0.003177875 0.001110994 0.002381026 0.001378571 -0.000882432 0.004923777 0.002374245 -0.001861310 -0.004442925 0.051055989 0.020042013 -0.004199092 -0.011303729 -0.022098352 0.000185508 -0.021317573 0.020307130 -0.001468576 -0.004123514 -0.013902253 0.000590370 -0.010516046 0.007287430 -0.000019740 -0.014743255 -0.001783051 0.002416510 0.000005536 0.004377914 -0.001042789 -0.005570041 -0.000037167 -0.001695203 -0.002842726 -0.007533332 0.005392035 -0.000927063 0.000727016 0.003899803 0.002157591 -0.000750469 -0.000976746 0.003684301 0.002152094 0.002812273 -0.000168153 0.004013692 -0.001331822 -0.002944351 -0.005070138 0.006241552 0.010145136 -0.001177917 -0.000158229 -0.001026407 -0.005043154 -0.005070444 0.004168108 -0.001875289 -0.004466982 -0.001387399 0.002355512 0.000226312 -0.006218059 -0.000378948 0.000529443 0.000115855 0.008994093 -0.010271566 0.002295207 -0.001936864 -0.004083311 -0.006865980 -0.000359336 -0.003388946 0.000537721 0.006239021 0.004165705 0.000938764 0.000504365 -0.003608856 0.002545731 0.000497609 0.001299257 0.002015687 0.003946208 -0.000667789 0.007254753 0.000332472 -0.000728939 -0.000745789 -0.007795885 0.000782574 -0.001355677 -0.008219244 0.005407411 -0.003537050 0.001568439 0.005740792 0.003732075 -0.002121486 0.001293505 0.001620721 0.007690063 0.000776565 0.015236733 0.005017573 0.000982318 0.006523914 -0.004695655 0.001192859 0.008720854 0.002484032 -0.000078593 -0.002563333 -0.006057203 0.000711727 -0.004355989 0.004574336 0.000245511 -0.006191453 -0.001404810 0.051055989 0.007786351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -909.839193067617 -909.839214441691 -0.000021374074 -909.839214403003 0.000000038689 -909.839214524568 -0.000000121566 -909.839214527429 -0.000000002861 -909.839214529162 -0.000000001733 -909.839214529229 -0.000000000067 -909.839214529273 -0.000000000044 -909.839214529 8 9.049193654975e+02 -5.940223168487e+03 2.201753600275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769707. IVT= 264602 IEndB= 264602 NGot= 2818572288 MDV= 1999377002 LenX= 1999377002 LenY= 1999295905 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.863626 -14.259507 -10.090035 -10.090026 -10.085118 -10.077412 -10.074826 -10.045663 -10.044323 -10.028172 -10.012658 -10.003651 -10.001439 -9.999966 -9.999767 -9.998960 -9.998156 -9.979583 -9.978318 -9.968070 -9.966992 -9.961775 -1.061792 -1.035614 -0.887032 -0.876232 -0.849237 -0.834652 -0.828077 -0.801203 -0.779555 -0.769553 -0.758329 -0.750038 -0.729541 -0.690347 -0.687294 -0.668530 -0.643922 -0.632356 -0.625920 -0.618968 -0.610503 -0.603989 -0.581727 -0.575550 -0.568861 -0.553827 -0.551093 -0.540125 -0.528839 -0.520162 -0.504777 -0.500306 -0.497923 -0.494629 -0.489754 -0.482326 -0.480456 -0.470454 -0.468992 -0.466395 -0.464468 -0.460763 -0.456258 -0.451812 -0.443921 -0.436758 -0.429224 -0.418031 -0.411685 -0.407249 -0.399688 -0.394446 -0.390655 -0.382380 -0.373538 -0.352837 -0.348853 -0.338984 -0.326502 -0.322721 -0.316358 -0.138238 -0.134272 -0.111680 -0.086066 -0.078608 -0.076154 -0.068552 -0.052854 -0.046487 -0.042224 -0.031661 -0.029102 -0.015361 -0.007189 -0.004554 -0.001873 0.006753 0.010192 0.011665 0.016032 0.017470 0.020986 0.028628 0.032431 0.039370 0.043955 0.045576 0.048131 0.054796 0.056904 0.059786 0.066870 0.068922 0.073983 0.075230 0.077001 0.082565 0.085404 0.088330 0.089288 0.098132 0.102130 0.105461 0.112322 0.119122 0.121336 0.126591 0.131372 0.132136 0.135008 0.137256 0.140667 0.145508 0.152574 0.156732 0.159596 0.166283 0.168369 0.173847 0.182459 0.186914 0.189733 0.198263 0.204295 0.206375 0.212239 0.218754 0.219767 0.226429 0.234027 0.236521 0.243228 0.252204 0.254471 0.260969 0.263481 0.265466 0.272508 0.281940 0.287233 0.288994 0.293100 0.301890 0.304839 0.314235 0.314885 0.322034 0.324926 0.332864 0.341964 0.346310 0.353467 0.357539 0.365445 0.372447 0.376564 0.389169 0.394442 0.405257 0.413043 0.419947 0.423296 0.427707 0.442039 0.458612 0.464034 0.494726 0.507067 0.510008 0.525829 0.527031 0.549363 0.560101 0.563135 0.576704 0.607220 0.631980 0.646797 0.657602 0.665857 0.692202 0.715816 0.722367 0.747530 0.751502 0.758760 0.776696 0.786723 0.793699 0.806844 0.824452 0.829925 0.836964 0.849820 0.853398 0.863201 0.877063 0.881720 0.895269 0.903771 0.924305 0.930530 0.934506 0.954787 0.960975 0.963318 0.969325 0.975112 0.984497 1.005548 1.017498 1.030798 1.040168 1.040834 1.057498 1.061146 1.075057 1.078675 1.080835 1.092525 1.107236 1.119266 1.139927 1.168289 1.173612 1.190102 1.201500 1.213530 1.224817 1.248029 1.268763 1.287064 1.314176 1.355090 1.393177 1.421367 1.456184 1.524220 1.720144 22.241676 22.326073 22.390966 22.409124 22.416714 22.455509 22.465028 22.466894 22.488951 22.517561 22.530535 22.533662 22.552987 22.577012 22.591598 22.597498 22.606258 22.623158 22.624731 22.686785 31.338830 41.484563 29.117094 22.049728 15.957227 15.957295 15.955955 15.956595 15.959813 15.957087 15.957239 15.954903 15.953891 15.954382 15.955566 15.957592 15.955644 15.954514 15.956005 15.957224 15.957315 15.958100 15.957990 15.958290 1.737792 2.467428 1.419457 1.504902 1.473203 1.346079 1.440606 1.480520 1.534281 1.604157 1.501712 1.413173 1.502924 1.388960 1.464443 1.433019 1.416796 1.418480 1.393156 1.261893 1.366456 1.238335 1.135150 1.232754 1.102478 1.015606 1.034370 1.194773 1.330978 1.085931 1.272026 1.225499 1.328978 1.183183 1.339775 1.234729 1.271798 1.143815 1.171046 1.247911 1.128707 1.261412 1.304009 1.306289 1.182338 1.155072 1.190923 1.199941 1.339492 1.299620 1.435450 1.377142 1.463985 1.223555 1.496254 1.082773 1.546020 1.354972 2.004911 1.145030 1.303766 1.371377 1.414160 1.796513 1.802187 1.545036 1.546832 1.387318 1.320165 1.429407 1.101501 1.048781 1.329655 1.172577 1.346125 1.240596 1.521132 1.277228 1.290360 1.297620 1.546974 1.190604 1.156762 1.322425 1.264955 1.185313 1.180800 1.285597 1.153460 1.215912 1.196551 1.360139 1.369358 1.306385 1.429056 1.288033 1.429260 1.458740 1.343910 1.354713 1.410829 1.285453 1.504394 1.496677 1.352268 1.516524 1.418728 1.372419 1.250240 1.359486 1.191129 1.243024 1.424063 1.193246 1.399613 1.582745 1.412032 1.480311 1.553545 1.423919 1.477515 1.398228 1.602977 1.823715 1.599236 1.418247 1.491724 1.915779 1.694364 1.545334 1.679231 1.674215 1.540617 1.540937 1.608110 1.393693 1.829672 1.760947 1.601983 1.674654 1.591250 1.824184 2.213447 1.764898 1.756756 1.599222 1.908258 1.958136 1.722032 1.903970 2.012333 1.988401 2.312206 2.135628 2.223913 2.003915 2.026941 1.930657 2.178108 1.993932 2.007405 2.147233 2.128185 1.957382 2.148063 2.191088 2.099638 2.040691 2.280722 2.109756 2.051417 3.033102 2.466342 1.960720 1.669823 2.252627 2.090409 2.800725 1.794072 2.378000 2.181722 2.577642 2.465239 2.505935 2.666583 2.834398 2.704569 2.744325 2.959760 2.873848 2.845564 2.996917 2.909578 2.894608 3.003173 2.965958 2.857678 2.960736 2.942873 2.973621 3.017082 2.894848 2.639959 2.995077 2.899176 2.792848 2.750447 2.773759 2.741836 2.819064 2.955507 2.727911 2.694566 2.626083 2.625251 2.689918 2.704472 2.670340 2.689724 2.652054 2.799451 2.741106 2.660266 2.701182 2.853802 2.821368 2.833492 2.766565 2.857839 2.974590 2.776388 2.826229 2.891517 2.862189 3.012331 3.009296 3.237490 3.585245 3.562469 5.202627 57.408425 57.401448 57.406658 57.413016 57.408608 57.413781 57.405026 57.406338 57.399474 57.371113 57.408156 57.409384 57.401561 57.387263 57.393806 57.386411 57.390383 57.389407 57.384757 57.383328 80.068311 105.843373 9.049193654975D+02 PT12284.600S 2017-04-30T13:15:43.000+02:00 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13225 0.85946 0.93643 0.93114 1.32066 1.10306 1.04893 0.50728 0.29466 0.30931 1.15948 0.83075 0.83240 0.77298 1.00713 0.99184 0.99162 0.17669 0.12991 0.16936 1.17435 0.81397 0.73474 0.66616 0.77919 0.90575 0.93941 0.04019 0.19590 0.21587 1.17441 0.81362 0.72988 0.63017 0.88638 0.91773 0.72746 -0.01767 0.05163 -0.07047 1.17427 0.81397 0.72178 0.57752 0.87099 0.86824 0.90605 -0.00920 -0.00948 0.12023 1.17434 0.81408 0.73903 0.63344 0.94149 0.97971 0.71034 0.09982 0.24793 0.02311 1.17436 0.81410 0.74125 0.62702 0.77026 0.93946 0.91918 0.05748 0.21035 0.11955 1.17420 0.81396 0.71748 0.68463 0.86490 0.92064 0.91627 0.04437 0.18387 0.22886 1.17420 0.81422 0.72410 0.63063 0.85629 0.92634 0.92024 0.06611 0.17997 0.16331 1.17420 0.81426 0.72609 0.61714 0.94432 0.91760 0.84051 0.24498 0.11030 0.04121 1.17423 0.81412 0.72029 0.63221 0.89965 0.87712 0.90967 0.15539 0.10726 0.21699 1.17421 0.81415 0.72014 0.64038 0.85134 0.91705 0.92237 0.05454 0.18248 0.18777 1.17428 0.81419 0.73986 0.71089 0.98498 0.72532 0.97280 0.21195 0.05083 0.21902 1.17425 0.81419 0.72271 0.62448 0.86136 0.91149 0.90636 0.06416 0.16830 0.19071 1.17424 0.81421 0.72247 0.61980 0.89768 0.87208 0.91188 0.14537 0.07306 0.19609 1.17424 0.81426 0.72447 0.60512 0.88838 0.87546 0.91792 0.11864 0.07621 0.19829 1.17429 0.81376 0.74972 0.40911 0.79227 0.89848 0.94559 0.23524 -0.16224 -0.23270 1.17428 0.81398 0.74786 0.51746 0.78630 0.94085 0.93555 0.25219 0.10646 0.14599 1.17431 0.81396 0.74996 0.54645 0.75907 0.93045 0.96285 0.22073 0.01394 0.24737 1.17437 0.81406 0.75458 0.53352 0.75067 0.92566 0.94926 0.23488 -0.00203 0.13309 1.17439 0.81407 0.75598 0.52609 0.74320 0.93910 0.93978 0.23873 0.05216 0.04507 1.17438 0.81411 0.75618 0.53105 0.75318 0.95270 0.91965 0.23202 0.13631 -0.02678 0.51388 0.20497 0.51389 0.17577 0.52127 0.25261 0.51504 0.20163 0.51537 0.20671 0.51548 0.21452 0.51459 0.20027 0.51941 0.22540 0.52556 0.22779 0.51140 0.19912 0.51598 0.24551 0.51125 0.19912 0.51488 0.23877 0.52003 0.26895 0.52628 0.28379 0.51899 0.24631 0.51474 0.25089 0.51228 0.21215 0.51124 0.22215 0.51084 0.21543 0.51926 0.26723 0.51852 0.27803 0.51908 0.28192 0.51840 0.26145 0.51890 0.26085 0.51811 0.28052 0.49859 0.16518 0.52274 0.23859 0.51503 0.18627 0.51961 0.23669 0.51922 0.23440 0.51837 0.23260 Mulliken charges: 1 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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.443187 -0.062152 -0.465527 0.156857 -0.034365 -0.363276 -0.372999 -0.549186 -0.455396 -0.430614 -0.506922 -0.464445 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0.52583 0.52703 0.54936 0.56010 0.56314 0.57670 0.60722 0.63198 0.64680 0.65760 0.66586 0.69220 0.71582 0.72237 0.74753 0.75150 0.75876 0.77670 0.78672 0.79370 0.80684 0.82445 0.82993 0.83696 0.84982 0.85340 0.86320 0.87706 0.88172 0.89527 0.90377 0.92430 0.93053 0.93451 0.95479 0.96097 0.96332 0.96932 0.97511 0.98450 1.00555 1.01750 1.03080 1.04017 1.04083 1.05750 1.06115 1.07506 1.07868 1.08083 1.09253 1.10724 1.11927 1.13993 1.16829 1.17361 1.19010 1.20150 1.21353 1.22482 1.24803 1.26876 1.28706 1.31418 1.35509 1.39318 1.42137 1.45618 1.52422 1.72014 22.24168 22.32607 22.39097 22.40912 22.41671 22.45551 22.46503 22.46689 22.48895 22.51756 22.53054 22.53366 22.55299 22.57701 22.59160 22.59750 22.60626 22.62316 22.62473 22.68678 31.33883 41.48456 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.86363 -14.25951 -10.09003 -10.09003 -10.08512 -10.07741 -10.07483 -10.04566 -10.04432 -10.02817 -10.01266 -10.00365 -10.00144 -9.99997 -9.99977 -9.99896 -9.99816 -9.97958 -9.97832 -9.96807 -9.96699 -9.96178 -1.06179 -1.03561 -0.88703 -0.87623 -0.84924 -0.83465 -0.82808 -0.80120 -0.77955 -0.76955 -0.75833 -0.75004 -0.72954 -0.69035 -0.68729 -0.66853 -0.64392 -0.63236 -0.62592 -0.61897 -0.61050 -0.60399 -0.58173 -0.57555 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13231 0.85944 0.93755 0.94213 1.12037 1.32494 1.00074 0.35100 0.52144 0.29254 1.15953 0.83073 0.83172 0.79379 0.99943 0.98454 0.98272 0.19116 0.13723 0.17390 1.17439 0.81398 0.73438 0.68197 0.73969 0.93463 0.93502 0.00763 0.20486 0.20349 1.17452 0.81365 0.72889 0.65107 0.89189 0.88967 0.70385 0.03191 -0.02504 -0.04808 1.17434 0.81399 0.71756 0.61876 0.84126 0.87186 0.89658 0.00202 -0.00324 0.15333 1.17440 0.81409 0.73922 0.65017 0.93025 0.95492 0.72335 0.10938 0.21721 0.04587 1.17441 0.81410 0.74108 0.64194 0.80815 0.90890 0.88625 0.09180 0.16572 0.11943 1.17424 0.81404 0.71907 0.69215 0.84860 0.92218 0.90959 0.05376 0.19318 0.17773 1.17426 0.81425 0.72382 0.64418 0.85509 0.91781 0.90047 0.07591 0.19373 0.14345 1.17426 0.81428 0.72511 0.63402 0.93389 0.90577 0.83394 0.22800 0.11423 0.05832 1.17428 0.81418 0.71932 0.64704 0.88945 0.85619 0.91473 0.13337 0.10155 0.20568 1.17429 0.81415 0.71915 0.65517 0.85775 0.91675 0.88259 0.06419 0.20662 0.14906 1.17429 0.81422 0.73841 0.71906 0.98030 0.71393 0.97974 0.21074 0.04356 0.23591 1.17429 0.81423 0.72157 0.63686 0.84767 0.90983 0.89741 0.05879 0.17365 0.17765 1.17429 0.81422 0.72190 0.64030 0.87848 0.87250 0.90524 0.13189 0.08206 0.19316 1.17429 0.81429 0.72304 0.62434 0.88906 0.85760 0.91124 0.12976 0.07045 0.19287 1.17439 0.81383 0.74601 0.46840 0.77083 0.89388 0.91984 0.24039 -0.14501 -0.23169 1.17436 0.81401 0.74859 0.54738 0.77167 0.92767 0.92070 0.25352 0.10548 0.13878 1.17438 0.81402 0.74845 0.56413 0.75754 0.91456 0.94404 0.24904 0.03754 0.21931 1.17442 0.81410 0.75492 0.54663 0.74558 0.91255 0.94428 0.23957 -0.00755 0.12616 1.17443 0.81412 0.75598 0.53745 0.74342 0.92467 0.93238 0.24090 0.06218 0.03862 1.17443 0.81415 0.75619 0.55004 0.74645 0.94361 0.91085 0.23491 0.13016 -0.02374 0.50776 0.18848 0.51096 0.19205 0.51524 0.28439 0.51200 0.20830 0.51290 0.21575 0.51353 0.21982 0.51257 0.20524 0.51432 0.25523 0.51413 0.22714 0.50811 0.21258 0.51158 0.25105 0.50851 0.21484 0.51107 0.24490 0.51173 0.27026 0.51879 0.29219 0.51400 0.23902 0.51443 0.32083 0.50998 0.21378 0.50874 0.22792 0.50754 0.21609 0.51407 0.27191 0.51320 0.29126 0.51270 0.28693 0.51380 0.26765 0.51403 0.26650 0.51283 0.29134 0.48154 0.16963 0.51692 0.25221 0.51296 0.22164 0.51448 0.24421 0.51419 0.24315 0.51369 0.23888 Mulliken charges: 1 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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.482468 -0.084742 -0.430037 0.187669 -0.086469 -0.358851 -0.351769 -0.504551 -0.442958 -0.421811 -0.455788 -0.439724 -0.610166 -0.411966 -0.414050 -0.386938 0.349124 -0.402156 -0.423005 -0.250660 -0.224140 -0.237051 0.303761 0.296995 0.200368 0.279692 0.271355 0.266643 0.282193 0.230445 0.258727 0.279310 0.237370 0.276642 0.244025 0.218008 0.189024 0.246983 0.164747 0.276245 0.263343 0.276361 0.214021 0.195545 0.200368 0.218554 0.219468 0.195825 0.348827 0.230865 0.265398 0.241308 0.242661 0.247434 1.00000 -4.32472679e+00 1.15651020e+00 -1.91104200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.9924 2.9396 -0.4857 11.3890 -65.8261 -111.5387 -121.4162 -8.6329 0.9599 -0.0904 33.7675 -11.9450 -21.8225 -8.6329 0.9599 -0.0904 -200.5458 -70.0724 4.1268 -23.2563 48.2641 11.0794 -7.0301 -27.2618 0.6453 -5.0756 -5655.5944 -2741.0577 -796.9608 -302.9334 21.5676 -311.2469 -16.3348 42.8587 -24.5539 -1574.8549 -1206.6231 -610.0457 -2.9340 -5.3664 -96.5074 0 -909.8392145 3.968E-9 2.339E-5 25.1053364,-8.8808147,-16.2245217,-6.4183553,0.7136484,-0.0672348 C01 [X(C20H32N1O1)] -4.1787732 0.8666817 -0.1914238 @ -0.000028186 0.000019260 -0.000003789 -0.000050960 0.000011505 0.000045096 0.000044437 -0.000007847 -0.000000138 -0.000049108 -0.000077782 0.000047440 0.000041119 0.000064258 -0.000052070 -0.000000457 -0.000023086 -0.000020714 0.000047065 -0.000009044 -0.000026359 -0.000008031 -0.000050421 0.000018387 -0.000004078 -0.000028663 0.000002865 -0.000009337 0.000044065 -0.000012010 -0.000058268 -0.000029670 -0.000017518 0.000022381 -0.000040361 0.000111993 0.000015443 0.000003130 0.000012902 0.000012755 0.000001017 0.000002471 0.000004796 -0.000034761 -0.000008048 0.000020535 0.000009910 0.000002706 -0.000007070 0.000010119 -0.000009783 0.000014356 0.000000163 0.000026226 -0.000001298 0.000111338 -0.000018144 -0.000001669 0.000001506 0.000002359 -0.000000235 -0.000015950 0.000002833 -0.000000093 -0.000003358 -0.000005062 -0.000003144 0.000006000 0.000000550 -0.000000210 0.000005738 -0.000000428 -0.000002202 0.000010880 0.000008860 0.000001057 0.000011174 -0.000008995 -0.000007237 0.000000325 -0.000002981 -0.000003441 0.000006212 -0.000002833 -0.000005085 0.000004473 0.000003019 0.000007109 0.000011546 -0.000014106 -0.000014429 0.000012476 -0.000016361 -0.000000488 0.000001078 0.000005306 0.000010505 0.000008041 0.000000882 0.000005261 -0.000009760 0.000000447 0.000000913 -0.000010101 -0.000000705 0.000016986 0.000017188 0.000015388 0.000017659 0.000002900 -0.000004444 0.000010714 0.000012074 -0.000029489 -0.000023236 0.000022990 -0.000062944 -0.000004712 0.000000490 -0.000005631 0.000003307 0.000005206 -0.000005530 -0.000005002 0.000001201 -0.000006416 -0.000007036 -0.000001852 0.000002310 0.000002890 -0.000000358 -0.000000898 -0.000000603 0.000007408 -0.000002155 -0.000006084 0.000002325 -0.000004060 -0.000008941 0.000004135 -0.000000990 0.000001081 -0.000002328 -0.000001876 0.000030175 -0.000022515 -0.000005109 -0.000012714 -0.000004572 0.000010930 -0.000006928 -0.000059886 0.000017133 -0.000000619 -0.000000080 0.000004269 -0.000004489 0.000001928 0.000000898 0.000004848 0.000000331 0.000004315 270.22009999999983 AuxInfo=1/0/N:13,22,16,20,21,14,15,9,10,18,19,11,12,8,6,7,3,17,5,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:2.3,4.3,5.3,10.3,11.3,18.3,21.4/rA:54ON4CCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s2;s2;s3s4;s6;s7s9;s5;s5;s2;s11;s12;s14s15;s4;s17;s17;s18;s19;s20s21;s3;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000022514 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H32NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 1 1 AuxInfo=1/0/N:13,22,16,20,21,14,15,9,10,18,19,11,12,8,6,7,3,17,5,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:2.3,4.3,5.3,10.3,11.3,18.3,21.4/rA:54ON4CCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s2;s2;s3s4;s6;s7s9;s5;s5;s2;s11;s12;s14s15;s4;s17;s17;s18;s19;s20s21;s3;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18901.inp" -scrdir="/scratch/" chk=000022514-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000022514 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000476 0.000089 0.092489 0.023538 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.609109e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1923.7110387597 284 656 284 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C20H32NO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:13,22,16,20,21,14,15,9,10,18,19,11,12,8,6,7,3,17,5,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:2.3,4.3,5.3,10.3,11.3,18.3,21.4/rA:54ON4CCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s2;s2;s3s4;s6;s7s9;s5;s5;s2;s11;s12;s14s15;s4;s17;s17;s18;s19;s20s21;s3;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3794580 0.1773953 0.1384901 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 95824 LenC2= 17159 LenP2D= 53171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.18D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 271 271 273 273 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -909.404040788654 -909.509624445920 -0.105583657265 -909.818240374604 -0.308615928684 -909.830955267622 -0.012714893018 -909.838124940650 -0.007169673028 -909.838913236797 -0.000788296147 -909.838987807609 -0.000074570812 -909.838995115641 -0.000007308032 -909.839075170559 -0.000080054918 -909.839075567139 -0.000000396580 -909.839075549833 0.000000017306 -909.839075694387 -0.000000144554 -909.839075708191 -0.000000013804 -909.839075708362 -0.000000000171 -909.839075708395 -0.000000000033 -909.839075708 15 9.049199670600e+02 -5.940223723609e+03 2.201753642081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770187. IVT= 265082 IEndB= 265082 NGot= 4160749568 MDV= 3341553802 LenX= 3341553802 LenY= 3341472705 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830520689. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 2.76D+02 7.07D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 4.54D+01 1.54D+00. 162 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.47D-01 3.67D-02. 162 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.52D-05 3.77D-04. 69 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.27D-09 3.43D-06. 3 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.35D-13 2.65D-08. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.45D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 722 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.177 13.965 227.064 0.496 -0.570 188.032 294.331 23.726 383.996 1.566 -2.675 382.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5051.300S 2017-04-30T13:26:24.000+02:00 -18.86363 -14.25950 -10.09002 -10.09002 -10.08512 -10.07742 -10.07484 -10.04565 -10.04431 -10.02818 -10.01267 -10.00364 -10.00144 -9.99997 -9.99977 -9.99896 -9.99816 -9.97958 -9.97831 -9.96806 -9.96699 -9.96177 -1.06179 -1.03562 -0.88702 -0.87623 -0.84924 -0.83465 -0.82807 -0.80120 -0.77956 -0.76955 -0.75833 -0.75004 -0.72954 -0.69034 -0.68729 -0.66853 -0.64392 -0.63236 -0.62592 -0.61897 -0.61050 -0.60398 -0.58172 -0.57554 -0.56886 -0.55382 -0.55109 -0.54012 -0.52884 -0.52016 -0.50478 -0.50031 -0.49792 -0.49463 -0.48975 -0.48233 -0.48046 -0.47045 -0.46899 -0.46639 -0.46447 -0.46076 -0.45626 -0.45181 -0.44392 -0.43676 -0.42922 -0.41803 -0.41169 -0.40725 -0.39969 -0.39445 -0.39066 -0.38238 -0.37354 -0.35284 -0.34885 -0.33899 -0.32650 -0.32272 -0.31636 -0.13823 -0.13428 -0.11167 -0.08606 -0.07860 -0.07614 -0.06855 -0.05285 -0.04648 -0.04223 -0.03166 -0.02910 -0.01536 -0.00719 -0.00454 -0.00187 0.00676 0.01019 0.01166 0.01603 0.01747 0.02099 0.02863 0.03243 0.03937 0.04396 0.04557 0.04814 0.05479 0.05691 0.05979 0.06687 0.06893 0.07398 0.07523 0.07700 0.08256 0.08540 0.08833 0.08928 0.09813 0.10214 0.10546 0.11232 0.11912 0.12134 0.12659 0.13137 0.13213 0.13502 0.13726 0.14067 0.14551 0.15257 0.15674 0.15960 0.16631 0.16836 0.17385 0.18246 0.18691 0.18972 0.19827 0.20428 0.20639 0.21223 0.21876 0.21977 0.22643 0.23402 0.23652 0.24323 0.25221 0.25449 0.26100 0.26350 0.26547 0.27252 0.28196 0.28723 0.28900 0.29311 0.30191 0.30486 0.31424 0.31489 0.32203 0.32493 0.33288 0.34196 0.34628 0.35348 0.35754 0.36546 0.37247 0.37656 0.38917 0.39447 0.40526 0.41304 0.41993 0.42332 0.42771 0.44204 0.45861 0.46406 0.49469 0.50707 0.50998 0.52588 0.52703 0.54935 0.56012 0.56315 0.57671 0.60723 0.63198 0.64680 0.65761 0.66588 0.69221 0.71584 0.72235 0.74753 0.75151 0.75875 0.77672 0.78674 0.79371 0.80685 0.82445 0.82993 0.83697 0.84983 0.85341 0.86320 0.87707 0.88172 0.89527 0.90377 0.92431 0.93054 0.93451 0.95479 0.96098 0.96332 0.96933 0.97512 0.98450 1.00555 1.01750 1.03080 1.04017 1.04084 1.05750 1.06115 1.07505 1.07868 1.08083 1.09254 1.10724 1.11928 1.13993 1.16829 1.17361 1.19010 1.20150 1.21353 1.22482 1.24803 1.26877 1.28705 1.31417 1.35509 1.39317 1.42136 1.45618 1.52420 1.72012 22.24168 22.32608 22.39097 22.40913 22.41672 22.45551 22.46503 22.46690 22.48896 22.51757 22.53054 22.53366 22.55298 22.57701 22.59160 22.59750 22.60626 22.62316 22.62473 22.68678 31.33884 41.48457 1-A. Mulliken charges: 1 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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.482425 -0.084659 -0.430248 0.187100 -0.085971 -0.358679 -0.351718 -0.504481 -0.442834 -0.421704 -0.455841 -0.439626 -0.610280 -0.411881 -0.414134 -0.386896 0.349116 -0.401919 -0.423001 -0.250744 -0.224063 -0.237037 0.303854 0.297012 0.200300 0.279628 0.271326 0.266602 0.282170 0.230501 0.258772 0.279254 0.237288 0.276613 0.243962 0.217958 0.189011 0.246946 0.164704 0.276295 0.263342 0.276379 0.213993 0.195494 0.200345 0.218552 0.219479 0.195787 0.348818 0.230764 0.265390 0.241329 0.242640 0.247422 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C C C C C C C C C C C C -0.133607 -0.084659 0.170617 0.187100 0.114329 0.192275 0.197054 -0.015208 0.073707 0.098870 -0.048873 -0.027977 0.205736 -0.002395 0.004763 0.028370 0.349116 -0.171155 -0.157611 -0.009415 0.018577 0.010385 1.00000 4.04892373e+00 -1.33691613e+00 -2.56926460e-01 2.19177116e+02 1.39645210e+01 2.27063918e+02 4.96009970e-01 -5.70461776e-01 1.88031526e+02 -30.3360 -16.2469 -7.7342 -4.9294 0.0002 0.0003 0.0005 17.6249 37.1327 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.3485 15.5002 36.9490 42.3226 50.5339 62.8387 68.6535 103.9527 150.6079 184.1311 189.3991 197.4742 209.0072 234.5185 253.3207 273.6889 286.8130 295.0736 316.7190 332.1679 336.1994 355.6157 371.4960 403.6496 410.4170 426.4251 432.7286 448.6072 474.2811 494.3169 502.2372 552.2187 575.4496 615.2725 618.3522 662.1248 709.8164 716.0910 732.8202 770.7116 784.0636 793.9905 806.6749 811.4567 836.3784 849.8302 864.1445 865.4863 892.2091 893.4953 903.8030 909.2776 918.0493 920.9393 931.9435 932.9903 971.1141 982.7959 985.1473 990.1684 995.8796 1006.3085 1011.6531 1027.4310 1050.6178 1053.1396 1056.3026 1066.1098 1068.2990 1076.9251 1085.3647 1095.9576 1113.9473 1118.5627 1135.9659 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