Gaussian 09 GINC-KIMIK2027 CBGUSER 000286961 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2228999999998 0 1 AuxInfo=1/0/N:22,23,13,15,24,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,1,2,3/E:(1,2)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:54OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s21;s21;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s1;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5525.inp" -scrdir="/scratch/" chk=000286961.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000286961 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 16 16 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 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 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 24 24 24 16 44 16 20 24 5 6 8 25 7 11 13 9 15 16 10 26 27 12 28 29 10 30 31 32 33 14 17 14 34 35 36 37 38 18 39 40 41 20 42 19 43 20 21 22 23 45 46 47 48 49 50 51 52 53 54 1.3827 0.9922 1.2091 1.3846 1.4463 1.5653 1.5581 1.539 1.1218 1.5515 1.5356 1.5416 1.5423 1.5393 1.5355 1.5297 1.1081 1.1061 1.5301 1.1076 1.1066 1.531 1.1085 1.107 1.1111 1.1067 1.4003 1.4092 1.5022 1.1088 1.111 1.0963 1.096 1.0964 1.4095 1.0991 1.0964 1.0971 1.3936 1.0875 1.3914 1.091 1.4193 1.5151 1.5343 1.5343 1.121 1.0997 1.0935 1.0945 1.0944 1.0935 1.0997 1.0936 1.0975 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 20 5 5 5 6 6 8 4 4 4 7 7 11 4 4 4 9 9 15 5 5 5 10 10 26 4 4 4 12 12 28 6 6 6 10 10 30 7 7 7 9 9 32 5 5 14 8 8 8 14 14 34 5 5 5 36 36 37 11 11 12 6 6 6 39 39 40 1 1 2 11 11 20 14 14 19 18 18 20 3 3 17 19 19 19 22 22 23 21 21 21 46 46 47 21 21 21 49 49 50 3 3 3 52 52 53 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 44 24 6 8 25 8 25 25 7 11 13 11 13 13 9 15 16 15 16 16 10 26 27 26 27 27 12 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 14 17 17 14 34 35 34 35 35 36 37 38 37 38 38 12 18 18 39 40 41 40 41 41 2 6 6 20 42 42 19 43 43 20 21 21 17 19 19 22 23 45 23 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 112.4546 117.9565 113.2421 109.6932 107.6044 111.0299 107.0986 107.9474 110.3765 111.1752 109.2811 106.7172 110.5407 108.7174 111.6368 112.0131 109.9231 109.8737 108.8422 104.2604 112.824 108.9926 109.6659 109.816 109.6536 105.635 109.7607 110.2324 111.1196 110.1236 109.5117 106.0328 112.0547 109.9692 108.9713 109.5058 110.0092 106.1577 111.7349 110.2769 109.8252 109.5088 109.6983 105.614 123.0831 118.3739 118.5144 111.5914 109.5812 110.2013 110.5072 109.0985 105.6943 112.018 111.4504 112.1411 108.2426 105.7687 106.897 121.8911 120.1537 117.9548 111.2208 111.8625 111.5177 107.5766 107.3354 107.0848 118.3092 110.9407 130.7065 120.5231 118.9313 120.5442 122.2099 118.7357 119.0542 116.8982 120.2463 122.8554 124.1307 114.1857 121.6836 110.412 110.4142 108.6962 111.3196 107.9434 107.9527 110.8211 111.4084 111.3119 107.6669 107.3295 108.1262 111.3186 111.4027 110.815 108.1312 107.3379 107.6588 110.4666 101.7317 110.4626 110.9257 111.9 110.9203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 24 24 20 20 20 6 6 6 8 8 8 25 25 25 5 5 5 8 8 8 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 11 11 11 13 13 13 4 4 7 7 13 13 4 4 4 7 7 7 11 11 11 4 4 4 15 15 15 16 16 16 4 4 4 9 9 9 16 16 16 4 4 9 9 15 15 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 5 5 17 17 5 5 14 14 8 8 34 34 35 35 11 11 12 12 11 11 42 42 14 14 43 43 18 18 21 21 18 18 18 20 20 20 19 19 19 23 23 23 45 45 45 19 19 19 22 22 22 45 45 45 1 1 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 4 4 4 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 16 16 20 20 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 17 17 17 17 14 14 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 2 6 17 19 52 53 54 7 11 13 7 11 13 7 11 13 9 15 16 9 15 16 9 15 16 12 28 29 12 28 29 12 28 29 10 26 27 10 26 27 10 26 27 14 17 14 17 14 17 36 37 38 36 37 38 36 37 38 10 30 31 10 30 31 10 30 31 39 40 41 39 40 41 39 40 41 1 2 1 2 1 2 9 32 33 9 32 33 9 32 33 14 34 35 14 34 35 14 34 35 7 32 33 7 32 33 7 32 33 12 18 12 18 20 42 20 42 11 18 11 18 11 18 19 43 19 43 3 19 3 19 20 21 20 21 3 17 3 17 22 23 45 22 23 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 -0.5207 -178.3755 0.3972 -179.6954 -62.2772 179.8921 62.0693 -50.6725 -168.8985 71.0948 73.9751 -44.2509 -164.2576 -168.8354 72.9387 -47.068 51.2537 174.9538 -69.6326 -72.6662 51.0339 166.4475 169.7099 -66.59 48.8236 65.9809 -55.4871 -172.7394 -168.0997 70.4323 -46.82 -50.9936 -172.4616 70.2861 52.9216 -69.3427 175.4633 173.8451 51.5808 -63.6132 -68.0981 169.6376 54.4436 12.7931 -169.1833 -107.6194 70.4042 133.1336 -48.8428 -77.5245 43.921 163.7238 44.1437 165.5893 -74.608 160.9698 -77.5846 42.2181 -52.9872 -175.028 68.9956 -177.8877 60.0716 -55.9049 68.527 -53.5138 -169.4902 57.468 177.7893 -62.3124 -177.8484 -57.5271 62.3713 -61.3478 58.9735 178.8719 -52.6324 129.8592 -175.1859 7.3056 67.5978 -109.9106 -56.0066 66.0356 -177.9748 65.7942 -172.1636 -56.174 -178.5552 -56.513 59.4766 -52.7653 -175.4942 68.605 68.7679 -53.9609 -169.8617 -175.0067 62.2645 -53.6363 55.513 -66.9695 177.5541 177.8181 55.3356 -60.1408 -65.8747 171.6429 56.1665 -0.6691 179.5637 -178.6901 1.5427 -179.3637 1.0781 -1.2483 179.1935 20.6366 -159.5913 142.8344 -37.3935 -101.3717 78.4005 -0.8341 179.2761 179.3897 -0.5001 -179.8792 0.2201 -0.3281 179.7711 -0.2036 179.936 179.6859 -0.1745 -179.4009 0.509 0.4554 -179.6347 -118.5763 117.8901 -0.3494 61.572 -61.9617 179.7988 -61.8839 178.2585 57.4847 61.1236 -58.7339 -179.5077 179.4293 59.5717 -61.2021 -57.5684 -178.3493 61.8112 179.4253 58.6444 -61.1951 61.1253 -59.6557 -179.4951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20910 NPrTT= 104790 LenC2= 18284 LenP2D= 57023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.52D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00280 0.00312 0.00312 0.00341 0.00470 0.00509 0.00601 0.00627 0.00707 0.01038 0.01090 0.01394 0.01434 0.01644 0.01844 0.01918 0.01989 0.02009 0.02030 0.02069 0.02093 0.02128 0.02187 0.02975 0.03434 0.03949 0.03955 0.04089 0.04153 0.04358 0.04628 0.04760 0.04786 0.04825 0.04913 0.05190 0.05282 0.05328 0.05398 0.05421 0.05442 0.05518 0.05523 0.05584 0.05604 0.05606 0.05766 0.05949 0.06187 0.06504 0.06605 0.07080 0.07848 0.07982 0.08065 0.08245 0.08352 0.08519 0.09270 0.09357 0.09894 0.10589 0.10638 0.11452 0.12247 0.13507 0.14452 0.14943 0.15550 0.15760 0.15858 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16029 0.16061 0.16218 0.16445 0.17423 0.18319 0.18590 0.20700 0.21648 0.23178 0.23910 0.24353 0.24862 0.24902 0.25119 0.25315 0.25840 0.26148 0.26787 0.27809 0.27929 0.28098 0.28515 0.28721 0.28930 0.28996 0.29321 0.29403 0.29771 0.30122 0.30924 0.31342 0.31543 0.31602 0.32485 0.32507 0.32719 0.32749 0.32793 0.32858 0.32915 0.32944 0.33007 0.33132 0.33488 0.33722 0.33770 0.33894 0.33970 0.34022 0.34098 0.34197 0.34252 0.34299 0.34326 0.34399 0.34402 0.34417 0.34527 0.34684 0.35078 0.35933 0.39203 0.41034 0.41710 0.43816 0.45222 0.46032 0.47555 0.47973 0.49060 0.49863 0.91767 RFO step: Lambda=-1.55117880D-07. 1 2 0.00097781 0.00000056 0.00000038 0.00000010 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 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 2.65974 1.88137 2.36794 2.67259 2.76256 2.99173 2.99508 2.92984 2.09632 2.96441 2.93877 2.94744 2.93616 2.96017 2.90373 2.91520 2.09460 2.09216 2.90841 2.09273 2.08527 2.91319 2.08941 2.09479 2.08909 2.09265 2.67958 2.68767 2.87079 2.09219 2.09927 2.08297 2.08738 2.08606 2.68136 2.08495 2.08967 2.08473 2.66476 2.06701 2.66324 2.07652 2.69807 2.89195 2.93465 2.93518 2.09716 2.08395 2.09097 2.08896 2.08906 2.09105 2.08407 2.09379 2.07965 2.09370 1.89414 2.05669 1.97891 1.93186 1.87412 1.96008 1.85538 1.85533 1.92312 1.93977 1.91337 1.87429 1.91912 1.89364 1.95023 1.94703 1.94911 1.90314 1.90895 1.79916 1.98645 1.89705 1.89811 1.90573 1.92071 1.85077 1.91275 1.93810 1.93065 1.91678 1.89328 1.87141 1.97487 1.90654 1.88002 1.92216 1.90493 1.87209 1.93573 1.93950 1.90810 1.91384 1.90825 1.85658 2.15410 2.07299 2.05549 1.94708 1.92505 1.89810 1.91445 1.92264 1.85421 1.96008 1.92874 1.94204 1.88972 1.85761 1.88229 2.11778 2.07966 2.08555 1.94368 1.92324 1.92791 1.88937 1.90563 1.87218 2.10180 1.95620 2.22210 2.13092 2.07474 2.07751 2.16394 2.06348 2.05574 2.02656 2.09763 2.15890 2.14559 2.02805 2.10954 1.96217 1.95979 1.85393 1.94002 1.87060 1.87048 1.92942 1.92232 1.93835 1.89354 1.89100 1.88798 1.93819 1.92282 1.92932 1.88803 1.89093 1.89331 1.94622 1.83553 1.94612 1.91234 1.90954 1.91268 -0.01935 -3.08261 0.00016 3.13842 -1.07065 3.14125 1.06961 -0.86030 -2.93581 1.25408 1.36059 -0.71492 -2.80821 -2.90443 1.30325 -0.79004 0.86626 3.00180 -1.27831 -1.33978 0.79575 2.79883 2.92131 -1.22634 0.77674 1.13874 -0.98200 -3.05773 -2.91323 1.24921 -0.82651 -0.89111 -3.01185 1.19561 0.92375 -1.20405 3.07164 3.03883 0.91102 -1.09647 -1.18720 2.96818 0.96069 0.15949 -3.02030 -1.94508 1.15832 2.26446 -0.91532 -1.11499 0.99715 3.08781 1.00181 3.11395 -1.07858 3.04694 -1.12410 0.96655 -0.91212 -3.06012 1.19507 -3.07259 1.06260 -0.96540 1.25515 -0.89285 -2.92085 0.84090 2.93787 -1.27977 3.00326 -1.18296 0.88259 -1.25295 0.84402 2.90956 -0.88181 2.34474 -3.04973 0.17681 1.21062 -1.84602 -0.97753 1.15614 -3.08302 1.14546 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0.00003 0.00000 -0.00002 0.00002 0.00006 -0.00002 -0.00004 0.00019 -0.00010 -0.00008 -0.00009 0.00006 0.00001 -0.00002 0.00010 -0.00005 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00011 0.00000 -0.00002 -0.00003 -0.00006 -0.00035 0.00016 -0.00086 -0.00035 0.00061 0.00057 0.00058 0.00001 0.00010 0.00023 0.00011 0.00020 0.00034 0.00004 0.00013 0.00026 0.00014 0.00040 0.00039 0.00007 0.00033 0.00032 0.00006 0.00033 0.00031 -0.00008 -0.00014 -0.00016 -0.00010 -0.00016 -0.00018 -0.00003 -0.00008 -0.00010 -0.00012 -0.00012 -0.00002 -0.00015 -0.00016 -0.00005 -0.00022 -0.00023 -0.00012 -0.00018 0.00047 -0.00015 0.00050 -0.00026 0.00038 -0.00149 -0.00154 -0.00157 -0.00137 -0.00141 -0.00145 -0.00142 -0.00147 -0.00150 -0.00012 -0.00012 -0.00010 -0.00046 -0.00046 -0.00045 -0.00035 -0.00036 -0.00034 0.00011 0.00017 0.00010 0.00035 0.00041 0.00034 0.00019 0.00025 0.00018 0.00051 0.00105 0.00065 0.00118 0.00067 0.00120 0.00023 0.00021 0.00020 0.00024 0.00023 0.00021 0.00012 0.00011 0.00009 -0.00011 -0.00015 -0.00014 -0.00004 -0.00008 -0.00007 -0.00004 -0.00008 -0.00007 -0.00015 -0.00018 -0.00009 -0.00010 -0.00013 -0.00005 -0.00011 -0.00014 -0.00006 -0.00001 0.00012 -0.00064 -0.00052 -0.00010 0.00012 0.00051 0.00073 0.00016 0.00003 0.00020 0.00007 0.00020 0.00007 0.00008 0.00005 0.00020 0.00018 0.00049 -0.00005 0.00026 -0.00027 0.00038 -0.00015 0.00040 -0.00013 -0.00089 -0.00039 -0.00034 0.00016 -0.00134 -0.00129 -0.00126 -0.00192 -0.00186 -0.00183 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00008 0.00008 0.00008 -0.00006 -0.00002 -0.00003 0.00003 0.00007 0.00006 -0.00004 -0.00001 -0.00002 2.65972 1.88135 2.36793 2.67269 2.76263 2.99181 2.99511 2.92984 2.09632 2.96441 2.93880 2.94744 2.93612 2.96016 2.90374 2.91522 2.09461 2.09214 2.90839 2.09273 2.08527 2.91320 2.08941 2.09480 2.08909 2.09263 2.67957 2.68765 2.87077 2.09219 2.09927 2.08302 2.08737 2.08607 2.68133 2.08494 2.08970 2.08469 2.66481 2.06700 2.66325 2.07654 2.69808 2.89197 2.93461 2.93519 2.09718 2.08399 2.09097 2.08896 2.08907 2.09106 2.08406 2.09379 2.07966 2.09371 1.89407 2.05705 1.97881 1.93191 1.87408 1.96019 1.85543 1.85527 1.92313 1.93977 1.91335 1.87420 1.91930 1.89353 1.95028 1.94724 1.94898 1.90320 1.90880 1.79911 1.98658 1.89702 1.89812 1.90569 1.92071 1.85069 1.91273 1.93816 1.93062 1.91681 1.89324 1.87141 1.97489 1.90658 1.87997 1.92213 1.90495 1.87209 1.93573 1.93955 1.90814 1.91380 1.90825 1.85652 2.15411 2.07298 2.05551 1.94710 1.92507 1.89807 1.91447 1.92263 1.85421 1.96018 1.92866 1.94209 1.88968 1.85759 1.88227 2.11777 2.07965 2.08558 1.94371 1.92315 1.92794 1.88945 1.90561 1.87215 2.10196 1.95608 2.22202 2.13095 2.07468 2.07754 2.16393 2.06346 2.05576 2.02662 2.09762 2.15887 2.14578 2.02795 2.10946 1.96208 1.95985 1.85394 1.94000 1.87070 1.87043 1.92944 1.92230 1.93836 1.89354 1.89099 1.88799 1.93817 1.92280 1.92935 1.88802 1.89094 1.89331 1.94622 1.83564 1.94612 1.91232 1.90951 1.91262 -0.01970 -3.08245 -0.00070 3.13807 -1.07004 -3.14136 1.07019 -0.86030 -2.93572 1.25432 1.36070 -0.71472 -2.80787 -2.90439 1.30338 -0.78977 0.86640 3.00220 -1.27792 -1.33971 0.79608 2.79915 2.92137 -1.22602 0.77705 1.13865 -0.98214 -3.05789 -2.91333 1.24906 -0.82669 -0.89114 -3.01194 1.19550 0.92363 -1.20417 3.07162 3.03867 0.91087 -1.09652 -1.18742 2.96795 0.96057 0.15931 -3.01983 -1.94523 1.15881 2.26420 -0.91494 -1.11648 0.99561 3.08623 1.00044 3.11254 -1.08003 3.04552 -1.12557 0.96505 -0.91224 -3.06024 1.19496 -3.07304 1.06214 -0.96584 1.25479 -0.89320 -2.92119 0.84101 2.93804 -1.27967 3.00361 -1.18254 0.88293 -1.25277 0.84427 2.90974 -0.88129 2.34579 -3.04909 0.17799 1.21129 -1.84482 -0.97730 1.15635 -3.08282 1.14570 -3.00383 -0.95981 -3.11291 -0.97925 1.06476 -0.95098 -3.08325 1.17306 1.18261 -0.94967 -2.97654 -3.06042 1.09049 -0.93638 0.96263 -1.18594 3.06808 3.10200 0.95343 -1.07573 -1.13033 3.00428 0.97511 0.00582 3.12646 -3.09858 0.02206 -3.12478 0.01155 -0.01861 3.11772 0.39154 -2.72903 2.52991 -0.59066 -1.71823 1.44439 -0.00877 3.14149 3.11226 -0.02066 3.13950 0.00086 0.00318 -3.13546 -0.00885 -3.13702 3.12411 -0.00406 -3.12614 0.01269 0.00151 3.14034 -2.06107 2.01897 -0.02029 1.09500 -1.10814 3.13578 -1.12217 3.06864 0.97747 1.09165 -1.00073 -3.09190 3.13026 1.03788 -1.05329 -0.97898 -3.07040 1.12042 3.08917 0.99775 -1.09461 1.05040 -1.04103 -3.13339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000014 0.005694 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.096958e-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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 24 24 24 16 44 16 20 24 5 6 8 25 7 11 13 9 15 16 10 26 27 12 28 29 10 30 31 32 33 14 17 14 34 35 36 37 38 18 39 40 41 20 42 19 43 20 21 22 23 45 46 47 48 49 50 51 52 53 54 1.4075 0.9956 1.2531 1.4143 1.4619 1.5832 1.5849 1.5504 1.1093 1.5687 1.5551 1.5597 1.5537 1.5665 1.5366 1.5427 1.1084 1.1071 1.5391 1.1074 1.1035 1.5416 1.1057 1.1085 1.1055 1.1074 1.418 1.4223 1.5192 1.1071 1.1109 1.1023 1.1046 1.1039 1.4189 1.1033 1.1058 1.1032 1.4101 1.0938 1.4093 1.0988 1.4278 1.5304 1.553 1.5532 1.1098 1.1028 1.1065 1.1054 1.1055 1.1065 1.1028 1.108 1.1005 1.1079 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 20 5 5 5 6 6 8 4 4 4 7 7 11 4 4 4 9 9 15 5 5 5 10 10 26 4 4 4 12 12 28 6 6 6 10 10 30 7 7 7 9 9 32 5 5 14 8 8 8 14 14 34 5 5 5 36 36 37 11 11 12 6 6 6 39 39 40 1 1 2 11 11 20 14 14 19 18 18 20 3 3 17 19 19 19 22 22 23 21 21 21 46 46 47 21 21 21 49 49 50 3 3 3 52 52 53 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 44 24 6 8 25 8 25 25 7 11 13 11 13 13 9 15 16 15 16 16 10 26 27 26 27 27 12 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 14 17 17 14 34 35 34 35 35 36 37 38 37 38 38 12 18 18 39 40 41 40 41 41 2 6 6 20 42 42 19 43 43 20 21 21 17 19 19 22 23 45 23 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 108.5264 117.8397 113.3835 110.6874 107.3791 112.3043 106.3057 106.3028 110.1864 111.1406 109.628 107.3887 109.9574 108.4973 111.74 111.5568 111.6755 109.0421 109.3747 103.0842 113.8152 108.6929 108.7538 109.1905 110.0486 106.0412 109.5924 111.045 110.6181 109.8234 108.477 107.2241 113.1519 109.2366 107.7172 110.1318 109.1443 107.2631 110.9094 111.1253 109.3258 109.6547 109.3347 106.374 123.4209 118.7734 117.7711 111.5597 110.2973 108.7532 109.6901 110.1593 106.2383 112.3045 110.5088 111.2709 108.2732 106.4329 107.8472 121.3401 119.1558 119.4932 111.3647 110.1933 110.4613 108.2531 109.1846 107.268 120.4242 112.0821 127.317 122.0928 118.8738 119.0327 123.9844 118.2287 117.7851 116.1132 120.1855 123.6961 122.9331 116.1988 120.8678 112.424 112.2879 106.2226 111.1551 107.1772 107.1706 110.5477 110.1406 111.0595 108.4917 108.3466 108.1731 111.0502 110.1695 110.542 108.1763 108.3421 108.4786 111.5102 105.1679 111.5043 109.5691 109.4084 109.5887 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 44 44 24 24 20 20 20 6 6 6 8 8 8 25 25 25 5 5 5 8 8 8 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 11 11 11 13 13 13 4 4 7 7 13 13 4 4 4 7 7 7 11 11 11 4 4 4 15 15 15 16 16 16 4 4 4 9 9 9 16 16 16 4 4 9 9 15 15 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 5 5 17 17 5 5 14 14 8 8 34 34 35 35 11 11 12 12 11 11 42 42 14 14 43 43 18 18 21 21 18 18 18 20 20 20 19 19 19 23 23 23 45 45 45 19 19 19 22 22 22 45 45 1 1 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 4 4 4 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 16 16 20 20 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 17 17 17 17 14 14 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 2 6 17 19 52 53 54 7 11 13 7 11 13 7 11 13 9 15 16 9 15 16 9 15 16 12 28 29 12 28 29 12 28 29 10 26 27 10 26 27 10 26 27 14 17 14 17 14 17 36 37 38 36 37 38 36 37 38 10 30 31 10 30 31 10 30 31 39 40 41 39 40 41 39 40 41 1 2 1 2 1 2 9 32 33 9 32 33 9 32 33 14 34 35 14 34 35 14 34 35 7 32 33 7 32 33 7 32 33 12 18 12 18 20 42 20 42 11 18 11 18 11 18 19 43 19 43 3 19 3 19 20 21 20 21 3 17 3 17 22 23 45 22 23 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 -1.1089 -176.6207 0.0094 179.8182 -61.3436 -180.0196 61.2842 -49.2918 -168.2096 71.8538 77.9559 -40.9619 -160.8985 -166.4113 74.6709 -45.2657 49.6333 171.9902 -73.2418 -76.764 45.593 160.361 167.3788 -70.2643 44.5037 65.2447 -56.2647 -175.1951 -166.9159 71.5746 -47.3558 -51.057 -172.5665 68.5031 52.927 -68.9871 175.992 174.1119 52.1978 -62.8232 -68.0216 170.0643 55.0433 9.1382 -173.0502 -111.445 66.3666 129.7442 -52.4442 -63.8842 57.1324 176.9182 57.3995 178.416 -61.7981 174.577 -64.4064 55.3795 -52.2608 -175.3318 68.4724 -176.0463 60.8827 -55.3132 71.9146 -51.1564 -167.3522 48.1801 168.3276 -73.3254 172.0741 -67.7784 50.5687 -71.7888 48.3588 166.7058 -50.5237 134.3435 -174.7368 10.1304 69.3635 -105.7693 -56.0085 66.2419 -176.6439 65.63 -172.1197 -55.0055 -178.3634 -56.1131 61.0011 -54.4809 -176.6487 67.2196 67.7605 -54.4073 -170.539 -175.3467 62.4855 -53.6461 55.1633 -67.9393 175.7935 177.7378 54.6352 -61.632 -64.7569 172.1405 55.8733 0.3338 179.1259 -177.4984 1.2937 -179.031 0.6546 -1.0953 178.5903 22.4246 -156.3635 144.9413 -33.8468 -98.4588 82.7531 -0.5069 179.9911 178.3078 -1.1941 179.8523 0.0522 0.1672 -179.6329 -0.5286 -179.7295 178.9754 -0.2255 -179.064 0.749 0.1057 179.9187 -118.0137 115.7525 -1.0902 62.8487 -63.385 179.7722 -64.3018 175.814 55.9991 62.541 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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 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 0 300.2228999999998 AuxInfo=1/0/N:22,23,13,15,24,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,1,2,3/E:(1,2)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:54OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s21;s21;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s1;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5316182 0.1301645 0.1198642 -9.94497 -9.92571 -9.90934 -9.89977 -9.89570 -9.89282 -9.89178 -9.88930 -9.88893 -9.88801 -9.88754 -9.88652 -9.88575 -9.88354 -9.88313 -9.88148 -9.87145 -9.85924 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 0.2332 0.1173 -0.2440 0.3573 -154.5812 -136.9408 -141.8275 -11.7811 -1.6560 -2.4606 -10.1314 7.5091 2.6223 -11.7811 -1.6560 -2.4606 1.1005 10.2010 -28.4405 -41.3258 -30.8533 -15.1633 42.8815 7.7623 -0.6978 -1.5247 -9879.3513 -1845.3801 -924.5061 -199.7074 -97.2223 -92.4157 34.8031 -152.0900 15.8858 -1903.2013 -1684.9775 -491.3265 -6.2846 6.2959 38.1760 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 0 300.2228999999998 AuxInfo=1/0/N:22,23,13,15,24,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,1,2,3/E:(1,2)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:54OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s21;s21;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s1;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5206219 0.1254579 0.1153717 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= 290 290 291 291 291 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 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= 20910 NPrTT= 104790 LenC2= 18151 LenP2D= 56484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.75D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 289 289 289 290 291 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1041.96309098558 -1042.08358511543 -0.120494129852 -1042.43140818659 -0.347823071156 -1042.25427418594 0.177134000647 -1042.51245145692 -0.258177270975 -1042.52222468264 -0.009773225723 -1042.52323385136 -0.001009168715 -1042.52348363323 -0.000249781874 -1042.52348782991 -0.000004196677 -1042.52339728591 0.000090543996 -1042.52340699213 -0.000009706213 -1042.52340374860 0.000003243524 -1042.52340768050 -0.000003931899 -1042.52340780764 -0.000000127142 -1042.52340781121 -0.000000003572 -1042.52340781140 -0.000000000189 -1042.52340781143 -0.000000000025 -1042.52340781139 0.000000000036 -1042.52340781 18 1.038254605668e+03 -6.902855306671e+03 2.584977386788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.17458791e-02 4.61653611e-02 -9.59775725e-02 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 8 8 6 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 -0.008560266 -0.020664082 -0.020345536 0.036068264 0.057324401 0.018228019 -0.007618509 0.005846303 -0.000644578 -0.003847185 -0.007067557 -0.004997632 -0.002515934 -0.000380187 -0.002618564 0.007241023 0.008909224 -0.000616222 -0.001318709 0.002567753 0.006027433 0.002393146 -0.006211091 0.001603024 0.005644247 0.001018533 0.004009292 0.003496580 0.010233832 0.003330274 0.005267737 0.001201296 -0.001910400 0.004602712 -0.008740497 0.001540253 0.001374037 0.008120820 -0.002790782 -0.001033895 -0.009442954 0.000789188 0.002123992 -0.009899458 -0.003545809 -0.023385746 -0.040405465 -0.007477704 0.000489755 0.001432915 0.000010728 0.003281000 0.000823777 0.000312625 -0.002256551 -0.006848674 -0.000308030 -0.003701378 -0.007824089 0.001099060 -0.001345329 -0.003931161 0.000253748 -0.002956178 0.004274506 -0.005477408 -0.003425053 0.004913719 0.004637808 -0.013215176 -0.002486007 -0.000200875 -0.000138808 0.000650295 0.008378577 0.000245797 0.000207148 0.000161634 -0.001076115 0.000297773 -0.001128108 -0.001410977 -0.000605200 -0.000342293 -0.003412128 0.000513079 -0.001618330 -0.000788955 -0.000799885 -0.001690411 -0.001214157 -0.000836672 -0.000230524 -0.000038502 -0.002559861 0.002930467 -0.000352557 -0.000350745 0.000916706 -0.001147471 0.000975955 -0.000603803 0.002760220 -0.000458920 0.000354975 0.003347140 0.001751761 -0.000803755 -0.000093118 -0.003200599 -0.003895311 -0.002451636 0.002631400 0.000308299 -0.000794885 -0.001356778 -0.003112777 0.005255293 0.003610655 0.001080856 0.000608014 -0.000443239 0.004330238 -0.001137299 0.003899159 0.000751692 -0.001650409 -0.004112211 0.000455951 0.001742586 0.003142622 0.003525426 0.002853791 0.007012412 -0.000269192 -0.000096543 0.001325800 0.000824641 -0.008027389 -0.003588544 0.000227841 0.003208942 -0.004091659 -0.005489369 0.002748776 -0.003435105 0.006219011 -0.008039387 -0.003634328 -0.000446168 0.000002405 0.001181286 -0.000932954 0.005171811 0.005917008 0.005173105 0.001571429 0.008432878 -0.000452607 0.005551546 0.005158657 -0.005531729 0.057324401 0.008023796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1042.53874866895 -1042.53876480598 -0.000016137034 -1042.53876452110 0.000000284876 -1042.53876489081 -0.000000369703 -1042.53876490218 -0.000000011371 -1042.53876490656 -0.000000004383 -1042.53876490688 -0.000000000322 -1042.53876490689 -0.000000000007 -1042.53876490692 -0.000000000032 -1042.53876491 9 1.037158478469e+03 -6.836176445841e+03 2.552281410013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 V V V V V V V V V -18.808290 -18.784662 -18.764660 -10.033541 -9.951472 -9.947608 -9.931491 -9.915779 -9.903876 -9.902182 -9.898893 -9.896968 -9.896234 -9.893596 -9.892184 -9.892121 -9.890684 -9.889465 -9.889232 -9.886366 -9.884315 -9.877846 -9.866256 -9.866029 -1.014958 -0.958817 -0.932996 -0.787309 -0.764581 -0.730021 -0.714731 -0.700096 -0.681684 -0.664999 -0.646112 -0.628137 -0.611789 -0.605417 -0.597015 -0.595081 -0.553814 -0.545041 -0.538476 -0.520413 -0.506486 -0.487788 -0.473583 -0.457654 -0.442253 -0.420451 -0.417108 -0.415052 -0.409832 -0.408051 -0.406273 -0.390849 -0.389496 -0.380674 -0.377861 -0.374679 -0.368983 -0.362628 -0.353868 -0.352545 -0.351683 -0.348163 -0.339040 -0.334043 -0.330264 -0.324632 -0.323073 -0.314047 -0.312342 -0.303944 -0.302890 -0.297256 -0.296638 -0.292659 -0.281737 -0.281435 -0.276427 -0.274593 -0.264828 -0.260226 -0.256441 -0.248977 -0.245754 -0.226488 -0.204905 -0.177708 -0.051240 -0.026639 -0.014079 0.034493 0.044743 0.076958 0.080147 0.089220 0.095963 0.096625 0.102533 0.105697 0.107501 0.114595 0.118156 0.124540 0.130061 0.131220 0.133196 0.133710 0.136792 0.138448 0.146974 0.151684 0.153700 0.157553 0.161907 0.165083 0.167419 0.168235 0.174518 0.178176 0.178989 0.185125 0.187302 0.194267 0.197401 0.199486 0.201478 0.204798 0.206575 0.208448 0.209099 0.219875 0.222281 0.224278 0.227618 0.235706 0.239708 0.244694 0.247047 0.252173 0.254550 0.257390 0.261602 0.271511 0.281393 0.286534 0.288610 0.293680 0.298935 0.304498 0.309368 0.312604 0.317478 0.321438 0.322768 0.333214 0.340528 0.341099 0.352348 0.358601 0.362865 0.374743 0.377075 0.380653 0.383422 0.392588 0.394578 0.400663 0.414169 0.419897 0.423384 0.428245 0.437908 0.441196 0.443679 0.448288 0.455516 0.457982 0.461091 0.468887 0.472791 0.487310 0.492719 0.502585 0.508974 0.523309 0.526720 0.531519 0.543353 0.545909 0.554365 0.556051 0.571547 0.577464 0.590699 0.601687 0.613790 0.615012 0.622045 0.629085 0.637948 0.647342 0.664826 0.681693 0.691718 0.698882 0.730199 0.740958 0.764534 0.780947 0.788709 0.806221 0.816164 0.834793 0.844962 0.845624 0.861770 0.879634 0.889033 0.897249 0.909755 0.917804 0.926954 0.944913 0.956232 0.964589 0.971949 0.991140 1.001149 1.004511 1.027084 1.037193 1.049089 1.052504 1.060179 1.063325 1.076689 1.089905 1.103120 1.109511 1.121190 1.128673 1.131800 1.143339 1.158413 1.165575 1.166408 1.175112 1.176424 1.189240 1.191878 1.199535 1.221544 1.228387 1.234679 1.236317 1.246619 1.258571 1.288587 1.297323 1.317296 1.345498 1.353356 1.392921 1.416957 1.436973 1.461284 1.466009 1.519449 1.533127 1.585174 1.688648 1.778500 1.821055 22.353066 22.449431 22.520890 22.553028 22.572843 22.594637 22.612116 22.635740 22.640816 22.646513 22.664817 22.668351 22.684767 22.699205 22.703580 22.719631 22.740641 22.767865 22.783438 22.798909 22.846987 41.487950 41.570670 41.577610 29.115695 29.116296 29.116495 15.956063 15.954739 15.958219 15.958243 15.958970 15.957812 15.953560 15.954022 15.958920 15.953436 15.955798 15.956270 15.951903 15.956959 15.956425 15.953063 15.956896 15.957281 15.955295 15.956955 15.957005 2.499991 2.531344 2.855870 1.370760 1.442668 1.437645 1.379634 1.418357 1.444728 1.602718 1.547930 1.587051 1.397060 1.439385 1.346730 1.658829 1.452267 1.572850 1.395558 1.314693 1.604840 1.463111 1.476511 1.327285 1.090481 1.298763 1.299688 2.069332 1.387131 1.220231 1.029723 1.197858 1.316217 1.112719 1.152868 1.153356 1.166069 1.206732 1.417710 1.151547 1.248795 1.418918 1.162014 1.166258 1.451128 1.081973 1.289498 1.276868 1.212235 1.457686 1.318291 1.348645 1.341829 1.533664 1.247251 1.391004 1.729205 1.734973 1.533818 1.507753 1.513731 1.584964 1.525165 2.338882 1.262166 1.637964 2.300379 1.440750 1.612692 1.526549 1.832402 1.192341 1.150640 1.114414 1.104026 1.429032 1.574107 1.365303 1.158442 1.087764 1.121495 1.274865 1.109554 1.248759 1.236272 1.373747 1.347026 1.311398 1.328443 1.365923 1.273553 1.119640 1.081694 1.535583 1.119052 1.319197 1.291057 1.274595 1.280542 1.302272 1.393217 1.332407 1.087153 1.358202 1.285657 1.347773 1.336915 1.289589 1.210559 1.447169 1.588559 1.481951 1.454426 1.385392 1.469525 1.296111 1.292577 1.457830 1.243349 1.561412 1.693970 1.720286 1.423539 1.494577 1.521978 1.730129 1.574846 1.899878 1.809199 1.627011 1.517054 1.626512 1.563155 1.642453 1.670032 1.481330 1.812038 1.919689 1.974726 1.790739 1.909507 1.827461 2.008443 1.871272 1.959339 2.124618 2.062911 2.341803 2.521518 1.881001 2.154593 2.250680 2.420121 2.175503 2.064603 1.797353 2.013494 2.159413 2.241414 2.432411 2.835790 2.208519 1.848474 2.010748 1.934968 1.996455 1.886788 1.850037 2.001078 1.970598 2.051598 1.974859 1.846007 2.222817 1.853031 2.257612 2.437819 2.866154 2.588074 2.074151 2.541483 2.215159 2.405258 2.182236 2.150224 2.402553 2.562087 2.457585 2.463258 2.418784 2.385608 2.515071 2.721666 2.749571 2.671848 2.643993 2.688097 2.774812 2.669292 2.897604 2.883653 2.791986 2.790256 2.889306 3.094760 2.982131 2.993223 2.891453 2.698136 2.961007 2.904501 2.710965 2.637280 2.940966 2.807923 2.699376 2.851680 2.764056 2.908872 2.698755 2.640935 2.788169 2.724125 2.723862 2.836945 2.923665 2.632882 2.836767 2.774439 2.783692 2.835002 2.853460 2.846693 2.848073 2.863948 2.583703 3.094649 2.983462 3.024443 2.889069 2.797047 2.875675 2.982910 3.034812 3.255121 3.012694 3.180337 3.319013 3.320826 4.813737 5.265688 5.415104 57.410868 57.401110 57.390527 57.417858 57.415717 57.409724 57.401239 57.405796 57.399921 57.397402 57.404184 57.404214 57.403220 57.375849 57.381844 57.387120 57.396507 57.403827 57.403847 57.403499 57.389516 105.851513 105.838953 105.841274 1.037158478469D+03 PT9436.100S 2018-04-15T23:02:50.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85943 0.94534 0.88693 1.25024 1.22499 0.99656 0.48927 0.44293 0.20819 1.13243 0.85922 0.97054 0.83556 1.04033 1.06670 1.31187 0.31214 0.22818 0.43454 1.13227 0.85938 0.93958 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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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 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85935 0.95136 0.89989 1.23381 1.21315 0.99780 0.47107 0.44363 0.22383 1.13252 0.85915 0.97450 0.85593 1.03721 1.04240 1.30013 0.31732 0.25777 0.44464 1.13232 0.85937 0.94156 0.91125 1.15478 0.96197 1.31502 0.37175 0.14643 0.48459 1.17435 0.81394 0.71303 0.67913 0.82767 0.86031 0.91441 0.01295 0.04976 0.11019 1.17438 0.81376 0.71403 0.62725 0.84914 0.85743 0.85650 -0.00816 -0.02831 -0.04069 1.17437 0.81383 0.72312 0.55757 0.86284 0.85964 0.85135 -0.00921 -0.07113 -0.02242 1.17431 0.81410 0.72076 0.66081 0.87920 0.90285 0.86976 0.10658 0.21339 0.13163 1.17425 0.81412 0.71682 0.67179 0.88307 0.88917 0.89696 0.12068 0.18450 0.18777 1.17428 0.81415 0.72001 0.66007 0.91879 0.88154 0.86136 0.18132 0.10494 0.14288 1.17426 0.81419 0.71939 0.64752 0.85803 0.88413 0.92400 0.06458 0.14742 0.21785 1.17439 0.81368 0.74566 0.48824 0.89445 0.91432 0.77102 -0.12821 -0.26205 0.21092 1.17424 0.81412 0.71984 0.67453 0.87678 0.89167 0.91165 0.14776 0.17812 0.22259 1.17424 0.81417 0.72196 0.73968 0.92533 0.89710 0.88820 0.21304 0.21858 0.19868 1.17434 0.81377 0.74695 0.44756 0.91410 0.90165 0.78242 -0.14321 -0.16942 0.20661 1.17425 0.81421 0.72347 0.74066 0.90136 0.86805 0.93438 0.21946 0.16825 0.23800 1.17473 0.81367 0.80737 0.29262 0.76564 0.80989 0.82664 0.18258 0.14087 0.12315 1.17425 0.81386 0.73917 0.57085 0.90757 0.93678 0.81134 0.11215 0.20534 0.30473 1.17436 0.81387 0.74564 0.60006 0.92247 0.92655 0.77374 0.22145 0.24653 0.27503 1.17437 0.81385 0.75093 0.43054 0.91555 0.89658 0.77916 -0.12507 -0.28075 0.21260 1.17443 0.81369 0.76348 0.40786 0.86460 0.84671 0.82303 0.05055 -0.07758 0.20907 1.17433 0.81407 0.72160 0.61457 0.84811 0.90883 0.85813 0.06514 0.15984 0.03999 1.17426 0.81431 0.72487 0.69814 0.89787 0.93084 0.87242 0.20260 0.23691 0.16439 1.17426 0.81431 0.72490 0.69788 0.89611 0.92941 0.87527 0.19997 0.23422 0.16938 1.17434 0.81430 0.74739 0.68670 0.96102 0.71172 0.96286 0.21925 0.07435 0.18934 0.51450 0.23953 0.51487 0.26701 0.51666 0.27682 0.51522 0.25827 0.51836 0.25693 0.51220 0.26330 0.51446 0.28588 0.51381 0.24824 0.51430 0.28609 0.51443 0.26111 0.51180 0.26928 0.51686 0.23516 0.51054 0.25935 0.51461 0.27351 0.50977 0.24774 0.51070 0.26124 0.51184 0.26060 0.51837 0.24903 0.51740 0.24318 0.47325 0.14998 0.51931 0.27804 0.50856 0.24534 0.51162 0.28455 0.51146 0.27254 0.51149 0.27309 0.51160 0.28459 0.50857 0.24558 0.51196 0.26911 0.51332 0.24505 0.51189 0.26881 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 O O C 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 -0.426242 -0.221572 -0.279038 -0.155731 0.184675 0.260044 -0.473384 -0.539123 -0.459347 -0.451376 0.377577 -0.611297 -0.790972 0.325222 -0.782072 0.062840 -0.576040 -0.699694 0.432251 0.124167 -0.204618 -0.716619 -0.715710 -0.541264 0.245973 0.218125 0.206514 0.226514 0.224704 0.224501 0.199663 0.237954 0.199610 0.224462 0.218922 0.247982 0.230111 0.211882 0.242489 0.228056 0.227555 0.232601 0.239424 0.376766 0.202647 0.246101 0.203826 0.216000 0.215422 0.203809 0.245846 0.218929 0.241630 0.219305 0.00000 9.83604375e-02 -4.45981360e-02 -2.88778385e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2500 -0.1134 -0.0734 0.2841 -155.7895 -136.0584 -142.5450 -11.5037 -2.1307 -1.7883 -10.9919 8.7392 2.2526 -11.5037 -2.1307 -1.7883 -10.1862 15.4153 -22.7718 -43.4715 -40.2092 -16.3201 43.7082 5.9554 1.3762 -2.3270 -10309.0413 -1882.9968 -928.2974 -204.5413 -118.2651 -108.2107 14.8158 -141.8139 -1.6617 -1970.2232 -1734.3320 -505.4965 -5.8931 8.1435 35.1795 0 -1042.5387649 3.53E-9 1.446E-5 -8.1721902,6.497408,1.6747822,-8.5527336,-1.5841412,-1.3295758 C01 [X(C21H30O3)] 0.0983604 -0.0445981 -0.0288778 @ -0.000004758 -0.000017507 0.000035601 -0.000001666 -0.000036343 0.000019218 0.000001790 -0.000003390 -0.000060785 0.000011083 -0.000004837 -0.000007952 0.000012146 0.000017042 -0.000003356 0.000005095 -0.000037730 0.000024491 0.000007390 -0.000014966 -0.000023436 -0.000017594 -0.000000216 -0.000007360 -0.000000696 0.000021193 -0.000026196 -0.000007219 0.000010173 0.000011605 -0.000015210 0.000013994 0.000057670 -0.000004548 0.000007246 0.000001780 -0.000027987 -0.000023786 0.000004470 -0.000013547 -0.000009242 -0.000013788 0.000028433 0.000004027 -0.000006484 -0.000001429 0.000049909 -0.000023722 0.000036744 -0.000013996 -0.000029534 0.000007561 0.000000143 0.000001467 0.000011815 0.000018384 0.000020471 -0.000003422 -0.000023277 0.000022742 -0.000004230 -0.000010043 -0.000010808 0.000018386 0.000004617 0.000015625 -0.000007725 0.000008432 -0.000001950 -0.000036456 0.000026188 0.000011993 -0.000007729 -0.000005650 -0.000004851 -0.000006306 -0.000000008 0.000007840 0.000009821 -0.000007041 0.000004436 -0.000005637 -0.000003451 0.000002635 -0.000012062 0.000005855 0.000001186 -0.000002421 0.000005033 0.000006190 -0.000001292 -0.000000422 0.000001477 0.000004815 0.000002453 0.000004063 0.000001674 0.000002767 -0.000002276 -0.000005789 -0.000002770 -0.000003273 0.000011645 0.000001577 0.000005777 0.000000627 0.000007018 -0.000002130 0.000004719 -0.000005325 0.000005457 -0.000010022 -0.000000431 -0.000004675 0.000001102 0.000002315 0.000014444 0.000002017 -0.000002250 0.000008787 0.000009887 0.000007148 -0.000007396 0.000012648 -0.000009494 -0.000019580 0.000003537 0.000000377 -0.000001520 -0.000003471 -0.000003754 0.000018855 -0.000003730 -0.000018005 0.000000565 0.000000709 0.000012838 -0.000009993 0.000007432 0.000005012 -0.000001644 -0.000000888 0.000004200 0.000004740 -0.000004530 0.000003171 -0.000011778 0.000003601 0.000001880 -0.000003686 -0.000002612 -0.000008620 -0.000001374 -0.000002220 0.000000236 -0.000015417 0.000006851 0.000015268 -0.000005927 -0.000006330 0.000004059 -0.000002692 300.2228999999998 AuxInfo=1/0/N:22,23,13,15,24,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,1,2,3/E:(1,2)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:54OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s21;s21;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s1;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000286961 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:22,23,13,15,24,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,1,2,3/E:(1,2)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:54OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s21;s21;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s1;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6350.inp" -scrdir="/scratch/" chk=000286961-Freq.chk nprocshared=4 mem=7GB #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 000286961 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 16 16 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 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 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| 0.000278 0.000050 0.090751 0.023563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.010110e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2204.1978530261 300 696 300 90 90 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 C21H30O3 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 0 300.2228999999998 AuxInfo=1/0/N:22,23,13,15,24,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,1,2,3/E:(1,2)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:54OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s21;s21;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s1;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5206219 0.1254579 0.1153717 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= 20910 NPrTT= 104790 LenC2= 18151 LenP2D= 56484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.75D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 288 289 289 290 291 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1041.99862660771 -1042.08322696487 -0.084600357161 -1042.40248880568 -0.319261840814 -1040.99231454794 1.410174257736 -1042.37479267909 -1.382478131143 -1042.53787886515 -0.163086186062 -1042.53819958759 -0.000320722435 -1042.53872752972 -0.000527942138 -1042.53879131823 -0.000063788506 -1042.53879587942 -0.000004561189 -1042.53874318767 0.000052691748 -1042.53875218929 -0.000009001615 -1042.53874952155 0.000002667738 -1042.53875250775 -0.000002986204 -1042.53875263058 -0.000000122827 -1042.53875263258 -0.000000002005 -1042.53875263282 -0.000000000237 -1042.53875263289 -0.000000000065 -1042.53875263289 -0.000000000006 -1042.53875263 19 1.037158580260e+03 -6.836176605480e+03 2.552281419561e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 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. Fock matrices will be formed incrementally for 20 cycles. 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= 939523252 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 3.73D+02 9.33D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.30D+02 2.23D+00. 162 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 2.96D-01 4.02D-02. 162 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 6.90D-05 5.92D-04. 81 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 9.03D-09 7.79D-06. 4 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 1.22D-12 8.40D-08. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.77D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 735 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.939 0.985 228.336 2.948 -0.787 175.655 449.646 -6.282 438.602 5.842 -8.230 301.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10848S 2018-04-15T23:48:17.000+02:00 -18.80829 -18.78466 -18.76466 -10.03354 -9.95147 -9.94761 -9.93148 -9.91578 -9.90388 -9.90219 -9.89889 -9.89697 -9.89623 -9.89359 -9.89219 -9.89212 -9.89068 -9.88947 -9.88923 -9.88637 -9.88431 -9.87785 -9.86625 -9.86603 -1.01496 -0.95882 -0.93300 -0.78731 -0.76458 -0.73002 -0.71473 -0.70010 -0.68168 -0.66500 -0.64611 -0.62814 -0.61179 -0.60542 -0.59702 -0.59508 -0.55381 -0.54504 -0.53848 -0.52041 -0.50649 -0.48779 -0.47358 -0.45766 -0.44225 -0.42045 -0.41711 -0.41505 -0.40983 -0.40805 -0.40627 -0.39085 -0.38950 -0.38067 -0.37786 -0.37468 -0.36898 -0.36263 -0.35387 -0.35255 -0.35168 -0.34816 -0.33904 -0.33404 -0.33026 -0.32463 -0.32307 -0.31405 -0.31234 -0.30394 -0.30289 -0.29726 -0.29664 -0.29266 -0.28174 -0.28144 -0.27643 -0.27459 -0.26483 -0.26023 -0.25644 -0.24898 -0.24575 -0.22649 -0.20491 -0.17771 -0.05123 -0.02664 -0.01408 0.03449 0.04474 0.07696 0.08015 0.08922 0.09596 0.09662 0.10254 0.10570 0.10750 0.11459 0.11816 0.12454 0.13006 0.13122 0.13320 0.13371 0.13679 0.13845 0.14697 0.15168 0.15370 0.15755 0.16190 0.16508 0.16742 0.16823 0.17452 0.17817 0.17899 0.18512 0.18730 0.19427 0.19740 0.19949 0.20148 0.20480 0.20657 0.20844 0.20909 0.21987 0.22228 0.22428 0.22762 0.23570 0.23971 0.24470 0.24705 0.25217 0.25454 0.25739 0.26160 0.27151 0.28139 0.28653 0.28861 0.29368 0.29893 0.30450 0.30937 0.31261 0.31748 0.32144 0.32276 0.33321 0.34054 0.34110 0.35235 0.35860 0.36287 0.37475 0.37708 0.38069 0.38342 0.39257 0.39459 0.40066 0.41416 0.41990 0.42339 0.42825 0.43791 0.44120 0.44368 0.44829 0.45550 0.45799 0.46108 0.46889 0.47279 0.48732 0.49272 0.50259 0.50897 0.52332 0.52674 0.53152 0.54335 0.54592 0.55436 0.55604 0.57155 0.57748 0.59071 0.60168 0.61378 0.61501 0.62204 0.62909 0.63794 0.64733 0.66483 0.68169 0.69172 0.69888 0.73019 0.74096 0.76453 0.78094 0.78871 0.80623 0.81617 0.83479 0.84497 0.84563 0.86177 0.87964 0.88904 0.89724 0.90976 0.91781 0.92695 0.94491 0.95623 0.96461 0.97195 0.99113 1.00115 1.00451 1.02709 1.03718 1.04910 1.05250 1.06018 1.06333 1.07668 1.08991 1.10312 1.10951 1.12119 1.12867 1.13180 1.14333 1.15841 1.16558 1.16641 1.17509 1.17642 1.18924 1.19188 1.19954 1.22154 1.22838 1.23469 1.23632 1.24662 1.25857 1.28859 1.29732 1.31731 1.34550 1.35335 1.39291 1.41695 1.43697 1.46128 1.46600 1.51944 1.53310 1.58517 1.68865 1.77851 1.82105 22.35306 22.44943 22.52089 22.55303 22.57284 22.59464 22.61212 22.63574 22.64082 22.64651 22.66482 22.66835 22.68477 22.69920 22.70358 22.71963 22.74064 22.76786 22.78344 22.79891 22.84698 41.48795 41.57067 41.57761 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 O O C 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 -0.426239 -0.221582 -0.279035 -0.155998 0.184658 0.260342 -0.473448 -0.538999 -0.459385 -0.451376 0.377603 -0.611296 -0.790855 0.325138 -0.782092 0.062795 -0.575965 -0.699724 0.432329 0.124135 -0.204620 -0.716634 -0.715743 -0.541271 0.245982 0.218153 0.206538 0.226493 0.224708 0.224483 0.199639 0.237961 0.199619 0.224453 0.218908 0.247958 0.230090 0.211874 0.242477 0.228042 0.227542 0.232591 0.239439 0.376768 0.202650 0.246099 0.203829 0.216001 0.215426 0.203815 0.245858 0.218934 0.241633 0.219299 0.00000 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 23 24 O O O C C C C C C C C C C C C C C C C C C C C C -0.049471 -0.221582 -0.279035 0.089984 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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 36.2673 37.3018 73.8882 81.4541 88.5483 95.8089 110.0109 128.2541 146.1735 166.3924 169.9431 196.9343 199.9270 220.0573 222.9703 234.9630 237.4390 244.9576 252.0950 268.3917 282.6634 296.4832 298.0038 300.4398 317.0194 342.1474 344.6292 357.6967 382.2702 409.2628 420.2683 453.7419 457.5691 468.9302 483.9116 493.5875 509.3311 521.4498 574.2609 593.3775 595.9680 632.6022 662.8852 689.6698 693.4983 717.2070 725.0481 736.8724 753.6194 797.7259 825.6289 850.6314 857.6546 867.7040 877.5853 902.7647 906.5910 917.6467 924.6118 947.4669 956.7708 959.9503 976.9773 985.6994 995.5748 1010.0189 1018.7533 1041.6439 1052.7009 1069.4564 1074.6317 1086.7474 1089.3535 1110.7165 1116.8873 1122.3297 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