Gaussian 09 GINC-KIMIK2030 CBGUSER 000133529 EM64L-G09RevD.01 8-Jul-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 279.20050319999984 0 1 AuxInfo=1/0/N:17,22,13,11,20,10,14,12,16,15,8,21,6,4,7,19,18,5,9,1,2,3/CRV:17.3,22.1/rA:51FOO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s4;s6;s9s10;s8s11;s5;s7;s8;s5;s3s9;s1s15s18;s14;s2s16s20;s9;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s20;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18255.inp" -scrdir="/scratch/" chk=000133529.chk nprocshared=4 mem=7GB #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 000133529 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 19 16 16 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 18.9984033 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 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 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 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 21 22 22 22 19 21 51 18 5 6 10 23 8 14 17 7 11 24 9 15 25 13 16 26 12 18 22 12 27 28 13 29 30 31 32 33 34 20 35 36 19 37 38 21 39 40 41 42 43 19 44 21 45 46 47 48 49 50 1.3572 1.4239 0.9725 1.2236 1.5737 1.5656 1.5532 1.1021 1.5631 1.5554 1.5505 1.5317 1.5344 1.0949 1.5437 1.5267 1.1041 1.5326 1.534 1.1015 1.5253 1.5175 1.5396 1.5403 1.0944 1.0957 1.5272 1.0962 1.0977 1.0979 1.0968 1.097 1.0959 1.5302 1.0981 1.0963 1.5343 1.0942 1.0951 1.5281 1.0979 1.0965 1.0949 1.0936 1.0926 1.518 1.0925 1.5249 1.097 1.0975 1.0962 1.0968 1.0932 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A110 A111 A112 21 5 5 5 6 6 10 4 4 4 8 8 14 4 4 4 7 7 11 6 6 6 9 9 15 5 5 5 13 13 16 7 7 7 12 12 18 4 4 4 12 12 27 6 6 6 13 13 29 9 9 9 10 10 31 8 8 8 11 11 33 5 5 5 20 20 35 7 7 7 19 19 37 8 8 8 21 21 39 5 5 5 41 41 42 3 3 9 1 1 1 15 15 18 14 14 14 21 21 45 2 2 2 16 16 20 9 9 9 48 48 49 2 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 51 6 10 23 10 23 23 8 14 17 14 17 17 7 11 24 11 24 24 9 15 25 15 25 25 13 16 26 16 26 26 12 18 22 18 22 22 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 20 35 36 35 36 36 19 37 38 37 38 38 21 39 40 39 40 40 41 42 43 42 43 43 9 19 19 15 18 44 18 44 44 21 45 46 45 46 46 16 20 47 20 47 47 48 49 50 49 50 50 108.0162 111.879 114.4839 106.2271 112.1769 106.2249 105.0645 107.3584 110.637 110.7903 107.673 111.99 108.3591 108.1212 111.3012 109.7241 111.7197 108.7478 107.191 111.6956 119.8354 106.587 104.2277 108.5332 105.4285 112.4748 112.8888 107.2617 111.412 106.307 105.9613 107.8378 98.1243 116.0321 116.5543 111.3193 106.6252 113.6848 110.2702 109.8663 108.7096 107.6357 106.3841 112.4373 110.0758 109.7374 108.7428 109.0067 106.665 111.0275 110.2233 110.7206 109.2311 109.6242 105.8761 111.0564 109.808 110.8533 108.6159 110.0086 106.3644 113.5222 109.4003 110.6289 108.4184 108.1145 106.4932 102.5103 112.0249 111.1711 111.2867 111.26 108.5427 111.0471 110.1225 111.3073 108.642 110.5804 104.9391 111.2384 112.3955 112.7497 106.3146 107.2928 106.4541 124.8356 123.9576 111.2064 109.5578 110.4711 109.5441 103.3764 112.1309 111.6253 112.4445 110.2931 109.5077 110.1866 109.2572 104.8699 109.6524 108.6236 107.3391 112.2276 109.4493 109.4233 110.1561 112.8721 112.4583 107.2918 106.2838 107.4295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 51 51 51 6 6 6 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 14 14 14 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 8 8 8 14 14 14 4 4 4 11 11 11 24 24 24 4 4 4 7 7 7 24 24 24 6 6 6 15 15 15 25 25 25 6 6 6 9 9 9 25 25 25 5 5 5 16 16 16 26 26 26 5 5 5 13 13 13 26 26 26 7 7 7 18 18 18 22 22 22 7 7 12 12 22 22 7 7 7 12 12 12 18 18 18 4 4 4 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 5 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 3 3 3 9 9 9 14 14 14 45 45 45 46 46 46 2 2 2 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 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 16 20 47 8 14 17 8 14 17 8 14 17 7 11 24 7 11 24 7 11 24 12 27 28 12 27 28 12 27 28 13 16 26 13 16 26 13 16 26 20 35 36 20 35 36 20 35 36 41 42 43 41 42 43 41 42 43 9 15 25 9 15 25 9 15 25 13 29 30 13 29 30 13 29 30 12 18 22 12 18 22 12 18 22 19 37 38 19 37 38 19 37 38 11 33 34 11 33 34 11 33 34 21 39 40 21 39 40 21 39 40 10 31 32 10 31 32 10 31 32 3 19 3 19 3 19 48 49 50 48 49 50 48 49 50 9 31 32 9 31 32 9 31 32 8 33 34 8 33 34 8 33 34 21 45 46 21 45 46 21 45 46 1 18 44 1 18 44 1 18 44 2 20 47 2 20 47 2 20 47 1 15 44 1 15 44 2 16 47 2 16 47 2 16 47 60.1367 -62.8351 178.9461 -56.0259 -173.2583 66.5432 174.9368 57.7044 -62.4941 59.471 -57.7614 -177.9599 177.939 54.8779 -63.5984 -51.8225 -174.8835 66.6402 62.4408 -60.6202 -179.0966 177.7195 55.3482 -61.5991 48.8313 -73.54 169.5126 -66.1412 171.4875 54.5402 57.9986 -174.8802 -58.5364 177.1519 -55.7268 60.6169 -63.8241 63.2971 179.6409 170.8524 49.6129 -67.3996 53.8137 -67.4258 175.5617 -67.5056 171.2549 54.2424 66.0341 -174.88 -54.5491 -174.1321 -55.0462 65.2848 -55.5136 63.5722 -176.0968 61.1683 -176.6157 -57.2203 -176.0253 -53.8093 65.5861 -57.9147 64.3012 -176.3033 -53.124 -174.5261 68.3761 -174.099 64.4989 -52.5989 66.8633 -54.5388 -171.6366 -65.058 173.5882 60.5487 164.154 42.8002 -70.2393 52.1626 -69.1912 177.7693 -169.8974 70.703 -50.935 -44.0899 -163.4895 74.8725 70.1242 -49.2754 -170.9134 -58.0548 -178.2032 64.5607 174.0409 53.8925 -63.3437 59.0498 -61.0986 -178.3347 56.8263 177.2081 -66.8411 -175.4925 -55.1107 60.8401 -60.2879 60.0939 176.0448 58.2121 -62.9644 -179.7751 167.2859 46.1095 -70.7012 -70.1399 168.6837 51.8729 152.9429 -26.8581 38.281 -141.52 -86.7066 93.4925 178.2016 -61.8983 59.847 -57.9795 61.9206 -176.3341 70.1436 -169.9563 -48.211 -52.1546 69.6031 -174.8038 71.0737 -167.1685 -51.5755 -174.0813 -52.3235 63.2695 54.5265 175.3802 -68.5761 176.6866 -62.4597 53.584 -67.3895 53.4642 169.5079 -53.514 69.9089 -175.1764 68.2741 -168.303 -53.3883 -176.6529 -53.23 61.6848 -92.0423 25.7312 146.1056 27.8721 145.6456 -93.9799 149.0577 -93.1689 27.2056 -174.3292 -53.5146 68.1728 64.4159 -174.7696 -53.0821 -50.2474 70.5672 -167.7453 -61.4976 -178.6307 60.6508 118.3055 1.1723 -119.5461 173.4616 52.0554 -69.647 49.9792 -71.4269 166.8707 -64.7336 173.8602 52.1579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 18145 NPrTT= 90649 LenC2= 16227 LenP2D= 51936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.16D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00229 0.00244 0.00460 0.00514 0.00525 0.00566 0.00608 0.00624 0.00716 0.01263 0.01343 0.01460 0.01609 0.01749 0.02023 0.02263 0.02562 0.02828 0.03057 0.03469 0.03622 0.03813 0.03919 0.04009 0.04083 0.04210 0.04286 0.04406 0.04604 0.04673 0.04703 0.04786 0.04813 0.04847 0.04872 0.04924 0.05043 0.05067 0.05210 0.05255 0.05305 0.05424 0.05451 0.05456 0.05580 0.05602 0.05655 0.05795 0.05914 0.05967 0.06646 0.06751 0.06798 0.07306 0.07417 0.07746 0.07758 0.07884 0.08066 0.08105 0.08116 0.08227 0.08264 0.08453 0.08507 0.08662 0.09212 0.09789 0.10613 0.11217 0.11435 0.12349 0.12627 0.13055 0.13956 0.14036 0.14704 0.15475 0.15881 0.15991 0.15998 0.16012 0.16062 0.16095 0.16459 0.16926 0.17367 0.18672 0.18793 0.19697 0.19891 0.21320 0.21516 0.22305 0.24624 0.25956 0.26113 0.26509 0.26877 0.27301 0.27622 0.27671 0.27842 0.28193 0.28454 0.28513 0.28839 0.29011 0.29063 0.29243 0.29462 0.29739 0.29949 0.30694 0.33138 0.33467 0.33544 0.33879 0.33921 0.33926 0.33939 0.33985 0.34008 0.34025 0.34042 0.34055 0.34096 0.34109 0.34114 0.34147 0.34159 0.34199 0.34220 0.34241 0.34275 0.34324 0.34330 0.34365 0.34448 0.34657 0.34813 0.34957 0.37702 0.43555 0.52673 0.92541 RFO step: Lambda=-4.09820251D-07. 1 2 3 0.00117046 0.00000105 0.00000000 0.00000650 0.00000644 0.00000644 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 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 A110 A111 A112 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 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 2.78970 2.79209 1.87421 2.36133 2.98138 2.96701 2.94616 2.10999 2.97656 2.95334 2.93669 2.91090 2.92590 2.09829 2.94794 2.93399 2.10554 2.91951 2.92625 2.10831 2.91436 2.90375 2.95708 2.93712 2.09202 2.08936 2.91791 2.09348 2.09976 2.09430 2.09048 2.09409 2.09527 2.92740 2.09985 2.09092 2.90711 2.08379 2.09129 2.91293 2.09214 2.09940 2.08828 2.08525 2.08573 2.95778 2.08474 2.91221 2.09835 2.09037 2.09040 2.08757 2.08253 2.08806 1.88791 1.96102 1.98418 1.84547 1.95985 1.84200 1.85823 1.87253 1.91513 1.94084 1.87160 1.95456 1.90757 1.88150 1.94021 1.90525 1.94976 1.90278 1.88382 1.96880 2.11267 1.85314 1.81630 1.85041 1.84420 1.96126 1.97023 1.84106 1.96433 1.85875 1.85676 1.90146 1.77174 1.98883 2.03943 1.93363 1.82599 1.98839 1.91841 1.90920 1.90628 1.88483 1.85149 1.95943 1.91655 1.89894 1.92193 1.90278 1.86142 1.92044 1.90296 1.93759 1.91323 1.92366 1.86501 1.93574 1.90939 1.92223 1.91678 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0.00091 -0.00002 0.00041 0.00094 0.00001 0.00013 -0.00031 -0.00038 0.00017 -0.00027 -0.00034 0.00017 -0.00028 -0.00035 -0.00086 -0.00120 -0.00049 -0.00058 -0.00091 -0.00020 -0.00030 0.00009 0.00016 -0.00045 -0.00006 0.00001 -0.00034 0.00005 0.00012 -0.00069 0.00056 0.00027 0.00023 -0.00001 0.00002 -0.00019 0.00011 0.00014 0.00014 -0.00001 -0.00008 0.00015 0.00010 0.00003 -0.00007 0.00022 0.00009 -0.00003 0.00011 0.00045 0.00003 -0.00008 0.00005 0.00007 0.00003 -0.00002 0.00001 0.00009 0.00000 -0.00007 0.00002 0.00007 0.00000 0.00006 0.00007 0.00026 -0.00001 0.00013 -0.00005 -0.00003 0.00012 0.00001 0.00001 0.00004 0.00087 0.00017 0.00007 0.00005 -0.00004 0.00013 -0.00002 0.00004 0.00007 0.00021 -0.00026 0.00005 -0.00001 0.00007 0.00005 0.00012 -0.00017 -0.00003 -0.00012 -0.00005 0.00012 0.00026 0.00016 -0.00006 -0.00021 -0.00013 0.00023 0.00000 0.00028 0.00027 -0.00013 0.00002 -0.00034 -0.00021 0.00005 0.00002 -0.00026 0.00005 0.00000 0.00013 -0.00007 0.00003 0.00016 -0.00048 -0.00001 0.00039 -0.00016 0.00012 0.00001 -0.00016 0.00019 0.00002 0.00009 -0.00011 -0.00023 0.00016 0.00003 0.00005 -0.00039 -0.00017 -0.00020 0.00014 0.00017 0.00048 0.00002 -0.00014 -0.00005 0.00012 0.00007 -0.00003 0.00023 -0.00025 -0.00001 0.00000 0.00007 -0.00005 0.00039 0.00010 -0.00002 0.00009 -0.00060 0.00002 -0.00025 0.00012 -0.00013 0.00011 -0.00008 0.00026 -0.00009 -0.00005 -0.00010 0.00005 0.00007 0.00014 0.00005 0.00004 -0.00009 0.00078 0.00113 0.00001 -0.00023 -0.00025 -0.00121 -0.00014 0.00008 0.00012 -0.00022 -0.00005 0.00022 0.00013 0.00000 0.00005 -0.00034 0.00008 0.00011 0.00008 -0.00009 -0.00016 0.00019 0.00009 -0.00010 -0.00171 -0.00136 -0.00152 -0.00068 -0.00051 -0.00073 -0.00059 -0.00042 -0.00064 -0.00076 -0.00059 -0.00081 0.00047 0.00056 0.00073 0.00038 0.00047 0.00064 0.00059 0.00068 0.00085 0.00035 0.00059 0.00050 0.00061 0.00085 0.00076 0.00045 0.00068 0.00059 0.00033 0.00046 0.00046 0.00017 0.00030 0.00030 0.00052 0.00065 0.00065 -0.00089 -0.00086 -0.00065 -0.00064 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-0.00003 -0.00012 -0.00043 -0.00005 -0.00260 -0.00105 -0.00304 -0.00222 -0.00067 -0.00266 -0.00252 -0.00097 -0.00296 -0.00095 -0.00112 -0.00114 -0.00102 -0.00118 -0.00120 -0.00134 -0.00150 -0.00152 0.00243 0.00114 0.00249 0.00260 0.00131 0.00266 0.00065 0.00073 0.00077 0.00079 0.00088 0.00092 0.00068 0.00077 0.00081 2.78901 2.79265 1.87448 2.36156 2.98137 2.96703 2.94597 2.11010 2.97669 2.95348 2.93668 2.91081 2.92605 2.09839 2.94797 2.93392 2.10576 2.91960 2.92622 2.10842 2.91481 2.90377 2.95701 2.93716 2.09209 2.08939 2.91789 2.09349 2.09984 2.09430 2.09042 2.09412 2.09534 2.92740 2.09991 2.09099 2.90737 2.08378 2.09142 2.91288 2.09211 2.09952 2.08829 2.08525 2.08577 2.95865 2.08491 2.91228 2.09841 2.09033 2.09053 2.08755 2.08257 2.08813 1.88812 1.96076 1.98423 1.84545 1.95992 1.84205 1.85836 1.87235 1.91510 1.94072 1.87155 1.95467 1.90782 1.88167 1.94015 1.90504 1.94963 1.90302 1.88382 1.96908 2.11295 1.85300 1.81632 1.85007 1.84399 1.96130 1.97024 1.84080 1.96438 1.85875 1.85689 1.90139 1.77177 1.98899 2.03895 1.93362 1.82638 1.98823 1.91853 1.90921 1.90612 1.88502 1.85151 1.95952 1.91644 1.89871 1.92209 1.90281 1.86146 1.92005 1.90279 1.93738 1.91337 1.92382 1.86549 1.93577 1.90925 1.92218 1.91690 1.92160 1.85649 1.98524 1.89390 1.92396 1.90065 1.89523 1.86069 1.79197 1.98186 1.95292 1.92763 1.92673 1.88225 1.94042 1.91579 1.93130 1.90332 1.91136 1.85975 1.93203 1.94838 1.96332 1.86839 1.87923 1.86805 2.22724 2.17194 1.88397 1.89995 1.85502 1.84907 1.84365 2.03426 1.97393 1.95155 1.91858 1.92228 1.90247 1.90541 1.86122 1.95505 1.95115 1.79518 1.94109 1.90572 1.90951 1.90553 1.94225 1.96734 1.88780 1.88093 1.87739 1.11336 -1.07871 -3.12559 -0.98272 -3.01035 1.16005 3.05040 1.02276 -1.09002 1.01799 -1.00965 -3.12243 3.10372 0.96140 -1.11460 -0.91678 -3.05910 1.14808 1.10095 -1.04138 -3.11738 -3.13433 1.00328 -1.02308 0.89835 -1.24722 3.00961 -1.10948 3.02813 1.00177 1.01324 -3.02538 -1.00492 3.06945 -0.96917 1.05129 -1.12086 1.12370 -3.13902 2.97571 0.85749 -1.17415 0.94756 -1.17065 3.08089 -1.17498 2.98999 0.95835 1.16952 -3.03417 -0.93372 -3.01905 -0.93955 1.16089 -0.94753 1.13197 -3.05077 1.03671 -3.07972 -0.98232 -3.10997 -0.94322 1.15418 -1.02944 1.13731 -3.04848 -0.92505 -3.06951 1.18253 -3.02771 1.11102 -0.92012 1.16362 -0.98084 -3.01198 -1.09508 3.02679 1.07389 2.86608 0.70477 -1.24813 0.92571 -1.23560 3.09469 -2.96247 1.23945 -0.89638 -0.72587 -2.80713 1.34021 1.21891 -0.86234 -2.99818 -1.01412 -3.13117 1.11752 3.02144 0.90439 -1.13011 0.99317 -1.12388 3.12480 1.00340 3.11080 -1.12466 -3.03681 -0.92942 1.11831 -1.00743 1.09997 -3.13549 0.98527 -1.11340 3.11936 2.97856 0.87989 -1.17054 -1.21602 2.96849 0.91807 2.73154 -0.41868 0.66666 -2.48357 -1.47837 1.65459 3.04997 -1.15069 0.96026 -1.08165 1.00087 3.11182 1.13023 -3.07043 -0.95949 -0.92375 1.16851 -3.06584 1.22859 -2.96234 -0.91350 -3.04844 -0.95618 1.09265 0.95137 3.06392 -1.18061 3.09264 -1.07800 0.96067 -1.15385 0.95870 2.99736 -0.96067 1.15486 -3.08250 1.15377 -3.01388 -0.96805 -3.10979 -0.99425 1.05157 -1.53470 0.45121 2.65960 0.58402 2.56992 -1.50487 2.66405 -1.63323 0.57516 3.12951 -0.95610 1.15281 1.01480 -3.07082 -0.96191 -1.01406 1.18351 -2.99077 -1.15088 3.11542 0.87074 1.99900 -0.01789 -2.26257 3.13239 0.93266 -1.17402 1.00756 -1.19217 2.98433 -1.01927 3.06418 0.95750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000022 0.005988 0.001171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.491134e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 21 22 22 22 19 21 51 18 5 6 10 23 8 14 17 7 11 24 9 15 25 13 16 26 12 18 22 12 27 28 13 29 30 31 32 33 34 20 35 36 19 37 38 21 39 40 41 42 43 19 44 21 45 46 47 48 49 50 1.4762 1.4775 0.9918 1.2496 1.5777 1.5701 1.559 1.1166 1.5751 1.5628 1.554 1.5404 1.5483 1.1104 1.56 1.5526 1.1142 1.5449 1.5485 1.1157 1.5422 1.5366 1.5648 1.5543 1.1071 1.1056 1.5441 1.1078 1.1111 1.1083 1.1062 1.1081 1.1088 1.5491 1.1112 1.1065 1.5384 1.1027 1.1067 1.5415 1.1071 1.111 1.1051 1.1035 1.1037 1.5652 1.1032 1.5411 1.1104 1.1062 1.1062 1.1047 1.102 1.105 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 A110 A111 A112 21 5 5 5 6 6 10 4 4 4 8 8 14 4 4 4 7 7 11 6 6 6 9 9 15 5 5 5 13 13 16 7 7 7 12 12 18 4 4 4 12 12 27 6 6 6 13 13 29 9 9 9 10 10 31 8 8 8 11 11 33 5 5 5 20 20 35 7 7 7 19 19 37 8 8 8 21 21 39 5 5 5 41 41 42 3 3 9 1 1 1 15 15 18 14 14 14 21 21 45 2 2 2 16 16 20 9 9 9 48 48 49 2 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 51 6 10 23 10 23 23 8 14 17 14 17 17 7 11 24 11 24 24 9 15 25 15 25 25 13 16 26 16 26 26 12 18 22 18 22 22 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 20 35 36 35 36 36 19 37 38 37 38 38 21 39 40 39 40 40 41 42 43 42 43 43 9 19 19 15 18 44 18 44 44 21 45 46 45 46 46 16 20 47 20 47 47 48 49 50 49 50 50 108.1693 112.3582 113.6852 105.7375 112.2911 105.539 106.469 107.2879 109.729 111.2021 107.2346 111.9879 109.2955 107.8021 111.1656 109.1625 111.7129 109.0215 107.9351 112.8039 121.0473 106.1769 104.0662 106.0206 105.6649 112.3716 112.8856 105.4852 112.5479 106.4986 106.3845 108.9457 101.5133 113.9517 116.8508 110.789 104.6217 113.9261 109.9168 109.389 109.2218 107.993 106.0825 112.2668 109.8099 108.8011 110.1186 109.0213 106.6514 110.0332 109.0316 111.0155 109.6201 110.2175 106.8571 110.91 109.4001 110.1358 109.8232 110.0956 106.3707 113.733 108.5267 110.2357 108.8996 108.5851 106.6124 102.6499 113.5464 111.895 110.4403 110.4276 107.8439 111.1923 109.7594 110.6623 109.0462 109.5175 106.5409 110.7023 111.6366 112.4959 107.0477 107.6681 107.0237 127.6084 124.441 107.9487 108.8144 106.2199 105.9433 105.6465 116.5691 113.1673 111.8235 109.9221 110.1315 109.0162 109.1748 106.6274 112.0084 111.7928 102.8532 111.2355 109.1854 109.4004 109.1746 111.2876 112.7296 108.1517 107.7639 107.5724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 51 51 51 6 6 6 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 14 14 14 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 8 8 8 14 14 14 4 4 4 11 11 11 24 24 24 4 4 4 7 7 7 24 24 24 6 6 6 15 15 15 25 25 25 6 6 6 9 9 9 25 25 25 5 5 5 16 16 16 26 26 26 5 5 5 13 13 13 26 26 26 7 7 7 18 18 18 22 22 22 7 7 12 12 22 22 7 7 7 12 12 12 18 18 18 4 4 4 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 5 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 3 3 3 9 9 9 14 14 14 45 45 45 46 46 2 2 2 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 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 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164.2296 40.3626 -71.4998 53.0344 -70.8326 177.305 -169.7257 71.0498 -51.3197 -41.6136 -160.8381 76.7923 69.8402 -49.3843 -171.7538 -58.1209 -179.4146 64.009 173.1057 51.8119 -64.7644 56.9048 -64.3889 179.0347 57.4518 178.1938 -64.498 -174.0428 -53.3007 64.0074 -57.7736 62.9684 -179.7234 56.4225 -63.8324 178.7075 170.6466 50.3917 -67.0683 -69.6941 170.051 52.591 156.5502 -23.9341 38.2235 -142.2608 -84.6788 94.8369 174.7976 -65.8963 55.0694 -61.9279 57.3783 178.3439 64.8231 -175.8708 -54.9051 -52.8691 67.0295 -175.625 70.4554 -169.646 -52.3005 -174.6024 -54.7038 62.6417 54.5358 175.5803 -67.6175 177.2192 -61.7364 55.0658 -66.0963 54.9482 171.7504 -55.0466 66.1828 -176.6221 66.1117 -172.6589 -55.4638 -178.1709 -56.9415 60.2536 -87.7827 25.9126 152.5581 33.5891 147.2844 -86.0701 152.7831 -93.5216 33.1239 179.3627 -54.7165 66.1161 58.2018 -175.8774 -55.0448 -58.0247 67.8962 -171.2713 -66.0799 178.4352 49.7467 114.3853 -1.0996 -129.7881 179.4356 53.3954 -67.3108 57.6834 -68.3568 170.9371 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AuxInfo=1/0/N:17,22,13,11,20,10,14,12,16,15,8,21,6,4,7,19,18,5,9,1,2,3/CRV:17.3,22.1/rA:51FOO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s4;s6;s9s10;s8s11;s5;s7;s8;s5;s3s9;s1s15s18;s14;s2s16s20;s9;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s20;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7099802 0.1440491 0.1320982 -9.93999 -9.91731 -9.91178 -9.90462 -9.90116 -9.90091 -9.89999 -9.89896 -9.89752 -9.89371 -9.89156 -9.88949 -9.88949 -9.88790 -9.88741 -9.88624 -9.88268 -1.11984 -0.98081 -0.94016 -0.80739 -0.77983 -0.73444 -0.72684 -0.70287 -0.68318 -0.67015 -0.65024 -0.62908 -0.61831 -0.61006 -0.57222 -0.55918 -0.55828 -0.52700 -0.52090 -0.50415 -0.48271 -0.48250 -0.46959 -0.44756 -0.44040 -0.43032 -0.42596 -0.42281 -0.41735 -0.41131 -0.40191 -0.39524 -0.38608 -0.37998 -0.37283 -0.37085 -0.35975 -0.35799 -0.35448 -0.35268 -0.34101 -0.33435 -0.33147 -0.32789 -0.32645 -0.32022 -0.31486 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0.01751 -0.09007 -0.07830 -0.04511 -0.01353 0.09465 0.06563 -0.09228 -0.10692 -0.02657 0.09222 -0.10804 -0.02872 -0.66968 -0.00163 -0.01061 0.00149 0.01106 0.00692 0.01344 -0.00863 0.00689 -0.00189 -0.00504 0.00306 -0.01148 -0.01962 0.04330 -0.00325 0.01860 -0.00295 0.00281 -0.00510 0.01619 -0.00009 0.00972 -0.00023 1 F 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 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 1 1.4927 0.5674 3.6580 3.9914 -174.1200 -134.0510 -131.5039 -8.9608 -4.8227 0.6240 -27.5617 12.5073 15.0545 -8.9608 -4.8227 0.6240 -73.0916 6.6221 -20.4716 1.4228 16.7764 119.3126 1.4978 -0.6572 -1.3976 -3.7328 -10027.6220 -1538.8974 -696.4011 -310.6541 154.5377 -2.3142 -9.6821 6.3930 4.7755 -1711.0423 -1476.7888 -378.2362 17.1749 -28.0686 13.1496 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 0 279.20050319999984 AuxInfo=1/0/N:17,22,13,11,20,10,14,12,16,15,8,21,6,4,7,19,18,5,9,1,2,3/CRV:17.3,22.1/rA:51FOO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s4;s6;s9s10;s8s11;s5;s7;s8;s5;s3s9;s1s15s18;s14;s2s16s20;s9;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s20;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6872024 0.1408497 0.1297040 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= 267 267 267 267 267 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18145 NPrTT= 90649 LenC2= 16157 LenP2D= 51591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.40D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 267 267 267 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -989.904705737623 -990.088619073889 -0.183913336266 -990.325966623560 -0.237347549672 -989.607384232006 0.718582391554 -990.325514608791 -0.718130376785 -990.408784548311 -0.083269939520 -990.409112074866 -0.000327526555 -990.409243381429 -0.000131306563 -990.409250549885 -0.000007168455 -990.409706477366 -0.000455927482 -990.409707374232 -0.000000896865 -990.409707072120 0.000000302112 -990.409707587268 -0.000000515148 -990.409707613102 -0.000000025834 -990.409707613950 -0.000000000849 -990.409707614004 -0.000000000054 -990.409707613953 0.000000000050 -990.409707614 17 9.867185173216e+02 -6.346721818262e+03 2.351329840719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.87261315e-01 2.23250780e-01 1.43917923e+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 9 8 8 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 -0.018749246 0.022878583 -0.066479453 0.033957179 0.008426365 -0.015962936 -0.032628666 -0.029336279 -0.016280481 0.000745085 -0.001817397 0.005388145 -0.002259269 -0.003982899 0.001497176 0.001295342 0.000482924 -0.008906492 0.015024336 0.002630896 0.010929237 0.002074544 0.003419544 0.007435009 0.003984976 0.006826233 -0.009268544 0.000869544 0.004386525 0.001844768 -0.000013225 0.000298532 0.002633862 -0.001657902 -0.007109128 -0.002117943 -0.001329735 0.000105512 -0.003234600 -0.003502535 0.000403384 0.001758621 0.003013343 0.006251882 0.003164625 -0.005861210 0.001013252 -0.006299259 -0.000243833 0.001456030 -0.001683002 0.012411643 -0.008279407 0.008665548 0.020178699 0.000010204 0.060775801 -0.006272541 -0.005111086 -0.005019260 -0.014668869 -0.003996185 0.008161458 -0.001389352 0.000929238 0.005036010 0.000788630 0.004421613 -0.008224267 -0.000033506 -0.002893946 0.009115819 0.000260986 -0.003861815 -0.006314219 -0.002768453 -0.001414559 -0.008410422 0.001742874 -0.002543751 0.007793901 0.004356606 -0.003848713 -0.003315543 -0.005716613 0.004783799 0.003095479 -0.001380802 0.001058658 -0.008295145 -0.001683552 0.002881698 -0.006246053 -0.002481057 -0.006075945 0.001320976 0.004708297 0.005942417 -0.001508231 0.001631384 -0.001372985 0.007839844 -0.003264109 0.001777847 -0.007681551 -0.003994146 -0.005980550 0.001527578 -0.001753213 0.006119013 -0.000885767 -0.000747104 0.002004386 0.006779435 0.001092457 0.005817679 -0.003018448 0.001369786 -0.004031322 0.008749511 -0.002393738 -0.006378266 -0.000270073 0.006689187 0.001334038 0.000599161 -0.004518132 0.004514323 0.003829335 -0.009653765 -0.000044373 0.003825201 0.001424726 0.000777290 0.008963796 0.003573391 -0.002604708 -0.004739220 0.003051918 0.001966712 -0.005584809 -0.002530983 -0.005231672 -0.001838390 0.006147382 0.000208741 0.001665623 -0.002577770 0.005611444 0.003997653 0.003681013 -0.002823775 0.015190536 0.066479453 0.010446616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -990.430242011453 -990.430289674941 -0.000047663488 -990.430288866614 0.000000808327 -990.430820001302 -0.000531134688 -990.430820798586 -0.000000797284 -990.430820465487 0.000000333099 -990.430821212244 -0.000000746757 -990.430821236471 -0.000000024227 -990.430821237664 -0.000000001192 -990.430821237788 -0.000000000125 -990.430821237827 -0.000000000039 -990.430821238 11 9.853476443711e+02 -6.298672040835e+03 2.328199048503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -24.249437 -18.774466 -18.752853 -9.995969 -9.985440 -9.945359 -9.926538 -9.915926 -9.912854 -9.912478 -9.907304 -9.906293 -9.903950 -9.903769 -9.900994 -9.897767 -9.897015 -9.896543 -9.895179 -9.894796 -9.892919 -9.887796 -1.065878 -0.968105 -0.919816 -0.801344 -0.776492 -0.731544 -0.723438 -0.700294 -0.681812 -0.667215 -0.647285 -0.626109 -0.616840 -0.608155 -0.569966 -0.556979 -0.554486 -0.523166 -0.518485 -0.500655 -0.480100 -0.473767 -0.451987 -0.440237 -0.434898 -0.425151 -0.418624 -0.415934 -0.413247 -0.407067 -0.398087 -0.389594 -0.381837 -0.375655 -0.369875 -0.368175 -0.359347 -0.357311 -0.354407 -0.350315 -0.340866 -0.333758 -0.329816 -0.325619 -0.324848 -0.316154 -0.314201 -0.312518 -0.309413 -0.302307 -0.297976 -0.294014 -0.287773 -0.284746 -0.281258 -0.274936 -0.271443 -0.266186 -0.247554 -0.243852 -0.211247 -0.205188 -0.093474 0.042478 0.050113 0.059491 0.065196 0.070632 0.075352 0.084196 0.085942 0.089926 0.098668 0.103307 0.107842 0.109963 0.112811 0.115685 0.118396 0.121563 0.123562 0.125734 0.135249 0.142394 0.145458 0.149636 0.152478 0.153810 0.161630 0.162313 0.167143 0.169426 0.173314 0.177566 0.181638 0.183948 0.188872 0.191500 0.196849 0.198908 0.200500 0.207569 0.209874 0.215437 0.222867 0.227423 0.228274 0.231688 0.237453 0.242428 0.246968 0.253709 0.256332 0.269625 0.277386 0.282641 0.292892 0.294299 0.307577 0.314181 0.320958 0.322303 0.327998 0.335548 0.340013 0.347114 0.350847 0.353960 0.360077 0.363864 0.367743 0.374436 0.378491 0.390609 0.393725 0.404045 0.411769 0.424576 0.434252 0.435713 0.441869 0.445359 0.456154 0.464860 0.466936 0.470819 0.482454 0.492382 0.497114 0.499953 0.508679 0.516995 0.526588 0.530531 0.531132 0.550280 0.554747 0.566921 0.572742 0.581360 0.586483 0.603808 0.609226 0.623395 0.637079 0.650178 0.682710 0.702750 0.733106 0.747264 0.766392 0.786088 0.801741 0.817487 0.824802 0.835426 0.847239 0.856550 0.871654 0.875642 0.892966 0.907084 0.914582 0.927586 0.940650 0.960214 0.961772 0.963098 0.969074 0.979555 0.987725 1.009229 1.019653 1.026005 1.032963 1.041946 1.048598 1.052624 1.080023 1.091419 1.096424 1.103430 1.119042 1.126323 1.131765 1.137428 1.146336 1.155442 1.156293 1.166500 1.179904 1.183187 1.200136 1.205721 1.219336 1.234906 1.248941 1.269037 1.283550 1.301033 1.310604 1.338262 1.369275 1.427092 1.438925 1.453505 1.468466 1.498996 1.524683 1.637375 1.643434 1.712450 1.791217 1.963211 22.401314 22.486082 22.536021 22.551369 22.581085 22.590494 22.612763 22.623772 22.648297 22.656448 22.665572 22.677210 22.685224 22.698602 22.707006 22.721718 22.741792 22.759764 22.786114 41.536921 41.538958 52.979606 37.169080 29.116481 29.118231 15.954153 15.958683 15.960213 15.956639 15.959262 15.955696 15.956206 15.956998 15.957864 15.955863 15.957823 15.957005 15.956832 15.957037 15.956908 15.956578 15.956824 15.955923 15.955454 3.647270 2.696672 2.515317 1.342344 1.334297 1.431515 1.368334 1.441170 1.509564 1.467528 1.488764 1.419178 1.432793 1.537948 1.463784 1.330438 1.471594 1.493709 1.348277 1.238338 1.209335 1.371283 1.519010 1.312789 1.295005 1.362483 1.237217 1.394562 1.080997 1.273484 1.315365 1.333792 1.121006 1.663734 1.262955 1.368458 1.310150 1.092220 1.298954 1.384801 1.193222 1.194338 1.567522 1.557276 1.676964 1.470817 1.392707 1.306452 1.470004 2.027974 1.259864 1.619473 2.088574 1.646244 1.380981 1.457453 1.218364 1.661876 1.686402 1.528967 2.211708 2.284454 2.186713 1.382895 2.258077 1.320624 1.075627 1.153130 1.256888 1.181783 1.106100 1.175734 1.246760 1.091170 1.133109 1.067684 1.428291 1.210213 1.214200 1.248365 1.265104 1.180035 1.202714 1.139441 1.364047 1.383353 1.333039 1.369042 1.791072 1.294596 1.380376 1.296704 1.282860 1.327043 1.356168 1.449463 1.483901 1.370868 1.322933 1.201507 1.317697 1.528138 1.337863 1.336416 1.375908 1.532186 1.452275 1.575868 1.482455 1.560468 1.575681 1.795658 1.723740 1.504713 1.625219 1.679918 1.347451 1.615842 1.845959 1.668308 1.712542 1.880595 1.864033 1.676230 1.710798 1.767778 1.937493 2.092979 2.048010 2.010191 1.787114 1.915655 2.118810 2.284836 2.202537 2.464919 2.196282 2.122373 2.092889 2.386031 2.126865 2.018286 1.918297 2.146941 2.647316 1.758938 1.930176 2.124279 2.116465 2.721170 2.124902 1.934963 2.123978 2.194738 2.346239 2.049771 1.997005 2.069582 2.070569 2.059888 2.137894 2.066413 2.169820 2.078752 2.147465 2.085115 2.184711 2.267155 2.089036 2.088231 1.912259 2.400656 2.614824 2.257838 2.522015 2.481414 2.685131 2.750383 2.768527 2.815449 3.013012 2.763659 2.677692 2.899592 2.990405 3.013136 2.984317 2.973814 3.027485 2.850357 3.033708 3.060978 3.037162 2.970545 2.916133 3.043740 2.980887 2.802886 3.038403 2.939100 2.891297 2.864826 2.906907 2.804893 2.707555 2.714921 2.785512 2.705358 2.852190 2.772472 2.736739 2.772434 2.799812 2.813037 2.845133 2.834997 2.782014 2.738912 2.807914 3.031205 2.825271 2.829812 2.946835 2.987230 3.072291 3.016704 3.176544 3.304146 3.063929 3.380336 3.360607 5.119982 4.684586 6.126063 57.420500 57.418162 57.394817 57.417092 57.413105 57.414285 57.411982 57.402282 57.401432 57.397322 57.391892 57.382004 57.380792 57.376913 57.392836 57.390320 57.403556 57.395897 57.403021 105.846949 105.842351 135.440162 9.853476443711D+02 PT6424.500S Sat Jul 8 11:47:12 2017 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 1 F 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 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 1.13091 0.86138 1.02011 0.91719 1.41302 1.37468 1.16136 0.47728 0.47565 0.33356 1.13226 0.85952 0.94130 0.90394 1.06818 1.34621 1.05712 0.33872 0.52185 0.25144 1.13250 0.85915 0.97942 0.84209 1.20060 1.22491 0.95977 0.30182 0.32163 0.31459 1.17434 0.81392 0.71662 0.62805 0.85915 0.85845 0.89280 0.00973 0.05664 0.13241 1.17436 0.81383 0.71314 0.59490 0.85866 0.86122 0.84916 -0.05135 -0.07205 -0.17666 1.17427 0.81390 0.71907 0.57875 0.86599 0.86892 0.90264 0.01442 0.04465 0.11313 1.17427 0.81392 0.71470 0.62588 0.88281 0.85474 0.90530 0.05611 0.00552 0.18070 1.17429 0.81401 0.71939 0.57460 0.86719 0.86605 0.89945 -0.01163 0.00666 0.12352 1.17425 0.81384 0.72152 0.51716 0.87099 0.89078 0.86269 -0.07879 -0.02037 -0.10315 1.17423 0.81410 0.71859 0.65432 0.86717 0.88788 0.92475 0.09571 0.17131 0.24620 1.17424 0.81411 0.72039 0.64600 0.88064 0.88719 0.91515 0.09297 0.15864 0.23887 1.17425 0.81410 0.72065 0.66242 0.86667 0.90440 0.90973 0.10510 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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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 1.13101 0.86135 1.02254 0.93475 1.41157 1.37869 1.11261 0.49662 0.50030 0.37239 1.13237 0.85942 0.94760 0.91623 1.02028 1.33627 1.07419 0.32834 0.53057 0.28804 1.13256 0.85909 0.98282 0.85391 1.18998 1.21644 0.95447 0.30762 0.33178 0.32415 1.17437 0.81393 0.71595 0.63457 0.85685 0.85508 0.88629 0.00288 0.04916 0.13213 1.17439 0.81383 0.71245 0.60026 0.85481 0.85665 0.84719 -0.04761 -0.06820 -0.16088 1.17431 0.81391 0.71749 0.59566 0.85912 0.86515 0.89621 0.01469 0.04393 0.12210 1.17432 0.81394 0.71467 0.64114 0.87316 0.84258 0.90497 0.04383 0.00403 0.15191 1.17434 0.81402 0.71847 0.58857 0.85820 0.85997 0.89304 -0.01085 0.00746 0.11330 1.17433 0.81384 0.71942 0.55042 0.85814 0.88395 0.85049 -0.07355 -0.01293 -0.06442 1.17426 0.81411 0.71697 0.67004 0.86332 0.88296 0.91633 0.10526 0.16948 0.23161 1.17428 0.81413 0.71930 0.66096 0.87228 0.87906 0.90880 0.09485 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0.191794 0.222689 0.222428 0.223229 0.226070 0.194375 0.219994 0.218993 0.244412 0.240554 0.222311 0.319165 0.00000 7.01946548e-01 1.88661768e-01 1.64312227e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7842 0.4795 4.1764 4.5668 -173.9115 -134.1950 -133.8532 -9.8675 -4.7255 1.4293 -26.5916 13.1249 13.4667 -9.8675 -4.7255 1.4293 -47.5900 9.2700 -17.0981 0.7414 17.1093 138.2327 -1.0802 -1.1745 -0.0428 -4.9932 -10068.2401 -1559.6065 -735.8172 -375.7323 217.5986 -23.8194 -8.3728 6.7386 7.6734 -1750.2936 -1574.0041 -390.8152 32.8715 -29.4761 10.3532 0 -990.4308212 5.947E-9 4.933E-5 -19.7702208,9.7580777,10.0121431,-7.3362473,-3.5133108,1.0626569 C01 [X(C19H29F1O2)] 0.7019465 0.1886618 1.6431223 @ -0.000018632 0.000005748 0.000109321 0.000150688 -0.000010718 -0.000068766 -0.000109643 -0.000092056 -0.000028901 -0.000018250 -0.000057241 0.000006013 -0.000020960 -0.000025899 0.000030967 -0.000035921 -0.000015820 -0.000037130 0.000054149 0.000018798 0.000129347 0.000036125 0.000020228 0.000001220 -0.000052301 0.000153708 0.000093092 0.000025294 0.000057419 0.000013028 0.000048958 0.000034409 0.000022944 0.000015025 -0.000138582 -0.000116072 -0.000037875 0.000009406 -0.000018558 0.000041169 0.000003558 -0.000004985 0.000061906 -0.000022104 -0.000082378 0.000015152 0.000016060 -0.000013970 -0.000023499 0.000007060 0.000018245 0.000107444 -0.000103422 0.000050075 0.000011137 0.000247450 -0.000168655 -0.000004467 -0.000068034 -0.000024249 -0.000160722 0.000008839 -0.000031922 0.000002894 -0.000063548 0.000003316 0.000006575 0.000015460 -0.000025981 0.000033873 -0.000007914 0.000027719 -0.000010073 0.000007987 -0.000046215 -0.000019451 -0.000020714 -0.000027725 -0.000018302 -0.000001503 0.000022856 0.000005444 -0.000007391 0.000004810 -0.000007428 -0.000004939 0.000001155 -0.000003499 -0.000008333 -0.000023129 -0.000005108 0.000043399 0.000006776 -0.000010778 0.000032577 0.000028582 0.000022551 -0.000004559 -0.000006047 0.000012232 -0.000005825 0.000019273 -0.000014439 0.000003350 -0.000007065 -0.000015209 -0.000021324 -0.000002472 0.000007747 0.000005971 0.000012132 -0.000029715 -0.000001878 0.000033941 0.000004309 -0.000019882 -0.000002602 -0.000003525 -0.000034410 0.000023417 -0.000009493 -0.000005287 -0.000006243 -0.000004844 -0.000008986 -0.000008121 -0.000018519 0.000017358 0.000000637 -0.000033639 -0.000029032 0.000015434 -0.000002514 0.000009826 0.000012675 -0.000002290 0.000009302 0.000000896 -0.000025016 0.000000488 -0.000033027 -0.000008481 0.000018584 -0.000003660 0.000014754 0.000014252 -0.000001693 0.000002864 0.000031465 0.000005807 0.000044302 -0.000013301 0.000095888 279.20050319999984 AuxInfo=1/0/N:17,22,13,11,20,10,14,12,16,15,8,21,6,4,7,19,18,5,9,1,2,3/CRV:17.3,22.1/rA:51FOO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s4;s6;s9s10;s8s11;s5;s7;s8;s5;s3s9;s1s15s18;s14;s2s16s20;s9;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s20;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000133529 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H29FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.20050319999984 0 1 AuxInfo=1/0/N:17,22,13,11,20,10,14,12,16,15,8,21,6,4,7,19,18,5,9,1,2,3/CRV:17.3,22.1/rA:51FOO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s4;s6;s9s10;s8s11;s5;s7;s8;s5;s3s9;s1s15s18;s14;s2s16s20;s9;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s20;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19046.inp" -scrdir="/scratch/" chk=000133529-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 000133529 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 19 16 16 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 18.9984033 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 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 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 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| 0.000248 0.000056 0.016924 0.004512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.618619e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1994.6945503093 278 644 278 84 84 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 51 51 51 1.00e+00 60 F C19H29FO2 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 0 279.20050319999984 AuxInfo=1/0/N:17,22,13,11,20,10,14,12,16,15,8,21,6,4,7,19,18,5,9,1,2,3/CRV:17.3,22.1/rA:51FOO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s4;s6;s9s10;s8s11;s5;s7;s8;s5;s3s9;s1s15s18;s14;s2s16s20;s9;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s20;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6872024 0.1408497 0.1297040 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= 18145 NPrTT= 90649 LenC2= 16157 LenP2D= 51591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.40D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 268 268 268 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -989.951203732681 -990.122354115679 -0.171150382998 -990.315477276637 -0.193123160958 -989.221634678949 1.093842597688 -990.296338190981 -1.074703512032 -990.429794056378 -0.133455865398 -990.429962046764 -0.000167990386 -990.430257481137 -0.000295434373 -990.430274274606 -0.000016793470 -990.430807767834 -0.000533493228 -990.430808148523 -0.000000380689 -990.430808380697 -0.000000232174 -990.430809011901 -0.000000631204 -990.430809066759 -0.000000054858 -990.430809067866 -0.000000001107 -990.430809068010 -0.000000000144 -990.430809068004 0.000000000006 -990.430809068 17 9.853477013477e+02 -6.298672151923e+03 2.328199091198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115359. IVT= 254308 IEndB= 254308 NGot= 939524096 MDV= 187267418 LenX= 187267418 LenY= 187189693 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= 38781 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762875841. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 1.99D+02 2.59D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 3.08D+01 1.13D+00. 153 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 7.16D-02 2.65D-02. 153 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 3.49D-05 6.96D-04. 71 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.01D-09 3.19D-06. 3 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.41D-13 7.06D-08. 1 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 3.04D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 687 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.762 1.877 186.850 1.538 2.222 161.757 335.528 11.367 316.920 12.178 0.202 312.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6982.900S Sat Jul 8 12:16:40 2017 -24.24944 -18.77447 -18.75285 -9.99597 -9.98544 -9.94536 -9.92654 -9.91593 -9.91285 -9.91248 -9.90730 -9.90629 -9.90395 -9.90377 -9.90099 -9.89777 -9.89701 -9.89654 -9.89518 -9.89479 -9.89292 -9.88780 -1.06588 -0.96810 -0.91982 -0.80134 -0.77649 -0.73154 -0.72344 -0.70029 -0.68181 -0.66721 -0.64728 -0.62611 -0.61684 -0.60816 -0.56997 -0.55698 -0.55449 -0.52317 -0.51848 -0.50065 -0.48010 -0.47377 -0.45199 -0.44024 -0.43490 -0.42515 -0.41862 -0.41593 -0.41325 -0.40707 -0.39809 -0.38959 -0.38184 -0.37566 -0.36987 -0.36817 -0.35935 -0.35731 -0.35441 -0.35032 -0.34087 -0.33376 -0.32982 -0.32562 -0.32485 -0.31615 -0.31420 -0.31252 -0.30941 -0.30231 -0.29798 -0.29401 -0.28777 -0.28475 -0.28126 -0.27494 -0.27144 -0.26619 -0.24755 -0.24385 -0.21125 -0.20519 -0.09347 0.04248 0.05011 0.05949 0.06520 0.07063 0.07535 0.08420 0.08595 0.08993 0.09867 0.10330 0.10784 0.10996 0.11281 0.11569 0.11840 0.12156 0.12356 0.12574 0.13525 0.14239 0.14546 0.14963 0.15248 0.15381 0.16163 0.16231 0.16714 0.16943 0.17331 0.17757 0.18164 0.18395 0.18887 0.19150 0.19685 0.19891 0.20050 0.20757 0.20987 0.21544 0.22287 0.22742 0.22828 0.23169 0.23745 0.24243 0.24697 0.25371 0.25633 0.26962 0.27739 0.28264 0.29289 0.29430 0.30758 0.31418 0.32096 0.32231 0.32800 0.33555 0.34001 0.34711 0.35085 0.35396 0.36008 0.36386 0.36774 0.37443 0.37849 0.39061 0.39372 0.40405 0.41177 0.42458 0.43425 0.43571 0.44187 0.44536 0.45616 0.46486 0.46694 0.47082 0.48246 0.49239 0.49712 0.49995 0.50868 0.51700 0.52659 0.53053 0.53113 0.55028 0.55474 0.56691 0.57274 0.58136 0.58648 0.60381 0.60923 0.62340 0.63709 0.65018 0.68271 0.70275 0.73311 0.74726 0.76639 0.78609 0.80174 0.81749 0.82480 0.83542 0.84724 0.85655 0.87165 0.87564 0.89297 0.90708 0.91458 0.92759 0.94065 0.96021 0.96177 0.96310 0.96908 0.97955 0.98773 1.00923 1.01966 1.02600 1.03296 1.04194 1.04860 1.05262 1.08002 1.09142 1.09643 1.10343 1.11904 1.12632 1.13176 1.13743 1.14633 1.15544 1.15629 1.16650 1.17990 1.18319 1.20014 1.20572 1.21934 1.23491 1.24894 1.26904 1.28355 1.30104 1.31060 1.33826 1.36927 1.42709 1.43892 1.45350 1.46846 1.49900 1.52468 1.63737 1.64343 1.71245 1.79122 1.96321 22.40131 22.48608 22.53602 22.55137 22.58109 22.59050 22.61276 22.62377 22.64830 22.65645 22.66557 22.67721 22.68522 22.69860 22.70701 22.72172 22.74179 22.75976 22.78611 41.53692 41.53896 52.97960 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 F O O 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 -0.221820 -0.433309 -0.152819 -0.121159 0.417006 -0.102566 -0.164588 -0.016566 0.300352 -0.544311 -0.503438 -0.521157 -0.497246 -0.524571 -0.596672 -0.532223 -0.865967 0.044419 -0.069665 -0.468259 -0.083496 -0.792481 0.198295 0.232681 0.242393 0.191754 0.218358 0.227193 0.211472 0.205807 0.220669 0.224621 0.200498 0.208780 0.211289 0.213265 0.263549 0.219423 0.214496 0.191771 0.222699 0.222415 0.223222 0.226070 0.194375 0.219992 0.218996 0.244414 0.240556 0.222315 0.319165 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 F O O C C C C C C C C C C C C C C C C C C C -0.221820 -0.114145 -0.152819 0.077136 0.417006 0.130115 0.077806 0.175188 0.300352 -0.098760 -0.086158 -0.075867 -0.087968 -0.100017 -0.113700 -0.125955 -0.197630 0.044419 0.156405 -0.053892 0.135501 -0.085196 0.00000 7.03539890e-01 1.56845943e-01 1.64578523e+00 2.41761603e+02 1.87712423e+00 1.86850368e+02 1.53817909e+00 2.22218733e+00 1.61757301e+02 -7.5755 -0.0010 -0.0009 -0.0005 6.3047 14.4064 35.2934 42.7204 71.5374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6687 42.5968 71.5305 89.3617 111.0137 139.0057 154.6952 168.5456 202.0304 205.9653 221.8636 228.8331 247.8448 253.8840 260.7425 277.2892 286.5513 288.4680 302.2492 317.4328 341.9806 363.3068 370.9140 392.7504 398.7936 421.9491 437.3765 448.2749 464.7630 478.9216 511.1834 521.6274 547.6316 561.1171 561.6994 617.4250 657.5747 692.7145 720.8506 761.6380 791.5458 800.6680 818.1989 828.0245 838.0554 857.6876 885.7157 894.2820 914.3915 922.2373 931.4998 947.5033 961.2552 964.5772 989.9949 991.1595 999.4837 1008.3139 1009.1520 1015.9139 1023.0871 1047.5908 1059.8963 1068.8315 1085.6177 1093.5847 1110.4987 1113.7772 1124.5480 1128.8590 1142.7162 1145.9658 1153.9330 1161.7435 1182.2726 1187.3228 1192.2127 1210.3019 1224.9264 1230.3639 1240.9749 1247.3709 1256.5922 1261.8079 1270.8889 1275.6805 1284.0699 1299.1493 1299.7285 1309.5171 1317.6604 1321.6085 1325.0181 1330.1863 1333.1350 1340.1694 1340.6147 1345.8741 1351.6617 1354.3898 1361.6608 1371.4912 1375.0995 1385.4656 1396.0594 1454.1882 1456.4110 1461.9841 1464.4500 1465.2766 1467.7899 1474.2598 1478.6125 1484.2091 1489.7293 1491.8590 1498.2903 1667.0552 2904.5019 2916.5860 2930.1977 2950.6929 2955.2204 2956.9327 2966.0369 2968.1247 2970.5056 2981.8401 2983.8112 2990.5038 2995.8564 3009.3584 3015.5315 3017.7879 3026.9768 3029.6095 3033.4339 3039.8349 3047.5068 3049.2500 3065.8240 3077.1462 3079.4317 3083.2457 3086.5240 3099.2924 3544.4693 6.1606 6.9356 3.2955 4.7698 5.4109 2.4772 2.6816 1.4124 2.8932 2.4574 1.9662 4.9318 2.5045 1.9559 2.1328 1.9086 2.7663 1.7486 2.6412 2.7268 2.4730 3.4041 2.5099 3.2835 2.8157 2.7737 3.1142 1.9059 3.4028 2.7717 2.4376 2.4635 2.5475 3.8222 3.4095 3.0076 3.7291 3.0157 2.7413 4.5494 1.8975 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