Gaussian 09 GINC-KIMIK2020 CBGUSER 000052881 EM64L-G09RevD.01 18-May-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 240.17269999999985 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,8,9,10,11,6,7,12,19,5,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:13.3,14.3,18.1,19.1/rA:43O1O1NNCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s7;s1s4s5;s8;s9;s10;s11;s13s14;s15s16;s2s3s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10454.inp" -scrdir="/scratch/" chk=000052881.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 000052881 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 12 19 5 19 30 12 19 43 6 7 12 8 9 20 10 11 21 13 22 23 14 24 25 15 26 27 16 28 29 17 31 32 17 33 34 18 35 36 18 37 38 39 40 41 42 1.2236 1.2233 1.4487 1.3952 1.0152 1.3739 1.376 1.0135 1.5275 1.5276 1.5303 1.5347 1.5346 1.0978 1.5347 1.5346 1.096 1.5269 1.0966 1.0959 1.5271 1.0939 1.0965 1.5271 1.0966 1.096 1.527 1.0942 1.0908 1.5256 1.0959 1.0969 1.5256 1.0972 1.096 1.5254 1.0961 1.097 1.5255 1.0971 1.0961 1.0958 1.0969 1.0959 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 19 12 12 19 3 3 3 6 6 7 5 5 5 8 8 9 5 5 5 10 10 11 6 6 6 13 13 22 6 6 6 14 14 24 7 7 7 15 15 26 7 7 7 16 16 28 1 1 4 8 8 8 17 17 31 9 9 9 17 17 33 10 10 10 18 18 35 11 11 11 18 18 37 13 13 13 14 14 39 15 15 15 16 16 41 2 2 3 3 3 3 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 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 18 18 18 19 19 19 19 30 30 19 43 43 6 7 12 7 12 12 8 9 20 9 20 20 10 11 21 11 21 21 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 4 5 5 17 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 18 37 38 37 38 38 14 39 40 39 40 40 16 41 42 41 42 42 3 4 4 113.0661 123.9558 122.9756 111.4312 124.2893 124.2795 111.2426 111.2351 99.9989 112.5035 110.6019 110.6044 110.6843 110.683 109.955 110.8553 106.2569 108.2809 110.673 110.6808 110.6404 110.8612 104.8342 108.9943 111.6705 111.2628 111.0886 107.5204 107.9936 107.098 111.6688 111.6226 110.925 106.1975 108.8188 107.3907 111.6573 111.1362 111.1612 107.9191 107.6453 107.119 111.6647 111.4551 112.735 107.6074 105.5837 107.4532 126.4475 124.8808 108.6717 111.6519 109.6847 109.4327 109.618 109.4413 106.8938 111.6567 109.4421 109.6929 109.3984 109.6223 106.9103 111.6464 109.6643 109.461 109.6172 109.4423 106.8915 111.6499 109.3804 109.7626 109.4267 109.6345 106.8668 111.5698 109.6767 109.4263 109.6796 109.4129 106.9634 111.5815 109.6646 109.4317 109.6641 109.4396 106.9462 126.35 126.8179 106.832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 30 30 30 5 5 30 30 19 19 43 43 12 12 43 43 3 3 3 7 7 7 12 12 12 3 3 3 6 6 6 12 12 12 3 3 6 6 7 7 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 5 5 5 11 11 11 21 21 21 5 5 5 10 10 10 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 3 3 3 3 3 3 3 3 3 3 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 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 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 13 13 13 13 13 13 13 13 13 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 5 5 5 5 5 5 19 19 19 19 12 12 12 12 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 6 7 12 6 7 12 2 4 2 4 1 5 1 5 2 3 2 3 8 9 20 8 9 20 8 9 20 10 11 21 10 11 21 10 11 21 1 4 1 4 1 4 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 16 28 29 16 28 29 16 28 29 17 31 32 17 31 32 17 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 18 37 38 18 37 38 18 37 38 14 39 40 14 39 40 14 39 40 13 39 40 13 39 40 13 39 40 16 41 42 16 41 42 16 41 42 15 41 42 15 41 42 15 41 42 116.8734 -116.8556 0.0088 -63.6896 62.5815 179.4459 179.9359 -0.0172 0.4925 -179.4606 179.9594 -0.0136 -0.0044 -179.9773 -179.934 0.0188 0.0298 179.9826 -51.8419 71.4766 -168.9344 -177.4101 -54.0917 65.4973 58.3487 -178.3329 -58.7439 48.5307 171.8473 -67.2257 174.1031 -62.5803 58.3467 -61.6571 61.6595 -177.4135 -179.9707 0.0028 62.6861 -117.3404 -62.6352 117.3383 177.8329 57.6854 -61.5366 54.6141 -65.5334 175.2446 -62.8208 177.0317 57.8097 -177.8196 63.4708 -56.25 -54.6 -173.3096 66.9696 61.5899 -57.1197 -176.8405 177.8329 57.2737 -61.9392 54.6206 -65.9387 174.8484 -62.847 176.5937 57.3808 -177.8201 61.7932 -59.1432 -54.6123 -174.999 64.0646 60.2815 -60.1052 178.9584 -54.7936 -176.5073 66.5247 67.5265 -54.1871 -171.1551 -177.2152 61.0711 -55.8969 54.7744 -66.4995 176.5024 176.6659 55.392 -61.6061 -68.0053 170.7208 53.7226 -54.7943 -176.4892 66.5409 67.6278 -54.0671 -171.0369 -177.0635 61.2416 -55.7283 54.7731 -66.4902 176.5599 177.3876 56.1243 -60.8256 -68.0812 170.6556 53.7056 54.4679 176.1994 -66.7567 176.22 -62.0484 54.9954 -66.8454 54.8861 171.93 -54.4575 -176.1874 66.7749 66.8417 -54.8881 -171.9259 -176.2262 62.0439 -54.9938 54.4758 176.1872 -66.7937 176.1979 -62.0907 54.9284 -66.8703 54.8411 171.8602 -54.4653 -176.1769 66.7996 66.7711 -54.9406 -171.964 -176.326 61.9623 -55.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 12230 LenP2D= 39835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00462 0.00471 0.00547 0.00581 0.00586 0.00601 0.00684 0.00785 0.00840 0.01144 0.01515 0.01851 0.01886 0.01904 0.01935 0.01992 0.02015 0.03479 0.03522 0.03659 0.03737 0.03762 0.03961 0.03988 0.04177 0.04197 0.04389 0.04654 0.04750 0.04824 0.04844 0.04871 0.04892 0.04903 0.05016 0.05533 0.05550 0.05568 0.05674 0.06013 0.06105 0.06474 0.06586 0.07131 0.07842 0.08021 0.08065 0.08071 0.08115 0.08128 0.08138 0.08153 0.08183 0.08266 0.08309 0.08423 0.08570 0.08606 0.09731 0.11865 0.12016 0.12074 0.12104 0.12360 0.14070 0.14564 0.14685 0.15933 0.16017 0.16568 0.17607 0.18167 0.20866 0.21187 0.21821 0.22817 0.24164 0.24934 0.27204 0.27754 0.27910 0.28156 0.28333 0.28357 0.28498 0.28823 0.29449 0.29517 0.29537 0.29697 0.30050 0.31302 0.32753 0.33577 0.33961 0.34000 0.34008 0.34017 0.34021 0.34032 0.34049 0.34075 0.34092 0.34119 0.34126 0.34131 0.34133 0.34144 0.34146 0.34165 0.34225 0.34329 0.34384 0.34699 0.35183 0.36374 0.41863 0.43607 0.45132 0.45384 0.47115 0.89947 0.92332 RFO step: Lambda=-1.52948040D-07. 1 2 3 0.00179405 0.00000163 0.00000000 0.00000095 0.00000010 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 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 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 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-1.14459 3.08843 -1.09354 3.07746 1.02729 3.11927 0.98864 -1.06632 -0.96763 -3.09825 1.12997 1.07946 -1.05117 -3.10613 -3.05457 1.13542 -0.91806 0.99918 -1.09402 3.13569 -1.03690 -3.13010 1.09961 3.10037 0.98494 -1.06176 -0.97512 -3.09056 1.14593 1.05457 -1.06086 -3.10756 -0.97534 -3.11288 1.13464 1.13764 -0.99990 -3.03556 -3.10412 1.04152 -0.99414 0.97487 -1.12981 3.11672 3.11964 1.01496 -1.02170 -1.13104 3.04746 1.01081 -1.00019 -3.13555 1.10739 1.09939 -1.03596 -3.07621 -3.14040 1.00743 -1.03282 0.96694 -1.14328 3.10746 3.10190 0.99168 -1.04077 -1.14251 3.03046 0.99801 0.96317 3.09844 -1.14010 3.09424 -1.05367 0.99097 -1.14689 0.98838 3.03302 -0.96204 -3.09796 1.14119 1.14127 -0.99465 -3.03868 -3.09725 1.05001 -0.99402 0.96360 3.09919 -1.13747 3.09311 -1.05448 0.99204 -1.14548 0.99011 3.03663 -0.95350 -3.09170 1.14615 1.15893 -0.97926 -3.02460 -3.08578 1.05922 -0.98613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000014 0.007171 0.001794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.957213e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 12 19 5 19 30 12 19 43 6 7 12 8 9 20 10 11 21 13 22 23 14 24 25 15 26 27 16 28 29 17 31 32 17 33 34 18 35 36 18 37 38 39 40 41 42 1.2559 1.2548 1.4847 1.3846 1.0179 1.3968 1.4333 1.0203 1.5729 1.5796 1.5561 1.5525 1.5512 1.1087 1.5535 1.5527 1.1134 1.5475 1.1088 1.1069 1.5487 1.1061 1.1115 1.5459 1.1094 1.1063 1.5492 1.1063 1.1068 1.5458 1.107 1.1096 1.5457 1.1098 1.1071 1.5462 1.1069 1.1103 1.5464 1.1107 1.1072 1.107 1.1098 1.1072 1.1094 -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 = 0.0001|-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 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 5 5 19 12 12 19 3 3 3 6 6 7 5 5 5 8 8 9 5 5 5 10 10 11 6 6 6 13 13 22 6 6 6 14 14 24 7 7 7 15 15 26 7 7 7 16 16 28 1 1 4 8 8 8 17 17 31 9 9 9 17 17 33 10 10 10 18 18 35 11 11 11 18 18 37 13 13 13 14 14 39 15 15 15 16 16 41 2 2 3 3 3 3 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 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 18 18 18 19 19 19 19 30 30 19 43 43 6 7 12 7 12 12 8 9 20 9 20 20 10 11 21 11 21 21 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 4 5 5 17 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 18 37 38 37 38 38 14 39 40 39 40 40 16 41 42 41 42 42 3 4 4 114.5355 124.11 121.3146 113.258 124.7256 122.0134 111.6692 110.0438 100.6793 113.7445 109.4765 110.4611 112.1558 112.2947 105.9826 110.2253 107.3074 108.6031 111.8435 114.0938 105.91 109.8277 107.0945 107.6746 111.5285 109.3762 110.096 109.292 109.3036 107.1395 111.5942 110.7629 109.3988 109.3452 108.5806 107.0274 111.3764 109.2097 110.3383 108.5888 109.9614 107.2563 111.09 110.8269 108.9966 108.8978 110.1278 106.8108 126.3198 127.058 106.6213 111.5552 109.6517 109.2543 110.2894 109.2442 106.7191 111.4868 109.0268 109.7897 109.1553 110.4426 106.8139 110.9939 109.8256 109.4648 110.3926 109.3091 106.756 112.0991 109.2173 109.4348 108.9969 110.2503 106.6878 110.8206 110.2925 109.288 110.232 109.2932 106.8211 110.7905 110.4442 109.144 110.1749 109.2836 106.9118 129.2198 125.8893 104.8909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 30 30 30 5 5 30 30 19 19 43 43 12 12 43 43 3 3 3 7 7 7 12 12 12 3 3 3 6 6 6 12 12 12 3 3 6 6 7 7 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 5 5 5 11 11 11 21 21 21 5 5 5 10 10 10 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 3 3 3 3 3 3 3 3 3 3 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 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 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 13 13 13 13 13 13 13 13 13 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 5 5 5 5 5 5 19 19 19 19 12 12 12 12 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 6 7 12 6 7 12 2 4 2 4 1 5 1 5 2 3 2 3 8 9 20 8 9 20 8 9 20 10 11 21 10 11 21 10 11 21 1 4 1 4 1 4 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 16 28 29 16 28 29 16 28 29 17 31 32 17 31 32 17 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 18 37 38 18 37 38 18 37 38 14 39 40 14 39 40 14 39 40 13 39 40 13 39 40 13 39 40 16 41 42 16 41 42 16 41 42 15 41 42 15 41 42 15 41 117.2951 -115.3917 1.1896 -64.9849 62.3283 178.9096 179.1835 -0.7585 1.3932 -178.5489 -178.845 0.8229 0.5301 -179.802 179.9666 -0.0888 0.5723 -179.4831 -55.9778 68.7997 -172.7702 178.7341 -56.4884 61.9417 54.6333 179.4108 -62.1591 58.1952 -176.385 -58.1361 -175.6554 -50.2357 68.0133 -52.0883 73.3314 -168.4196 178.521 -1.1437 60.7943 -118.8704 -65.2075 115.1277 -178.6496 60.3382 -57.1339 55.4375 -65.5747 176.9533 -62.6554 176.3324 58.8604 178.7184 56.6405 -61.1032 -55.4472 -177.525 64.7312 61.8456 -60.2322 -177.976 -175.0089 65.0646 -52.5923 57.2526 -62.674 179.6691 -59.3981 -179.3246 63.0185 177.6503 56.4447 -60.827 -55.872 -177.0776 65.6507 60.4138 -60.7918 -178.0635 -55.8834 -178.3604 65.0044 65.1779 -57.2991 -173.9343 -177.8577 59.6653 -56.9699 55.862 -64.7197 178.5835 178.7526 58.171 -58.5258 -64.7961 174.6223 57.9254 -57.3141 -179.6641 63.4343 62.979 -59.371 -176.2726 -179.9476 57.7024 -59.1991 55.4068 -65.4969 178.0499 177.7378 56.8341 -59.6191 -65.4519 173.6444 57.1912 55.1923 177.5415 -65.311 177.3027 -60.3482 56.7994 -65.7014 56.6477 173.7953 -55.1257 -177.5101 65.3745 65.3805 -57.0039 -174.1193 -177.4723 60.1433 -56.9721 55.2169 177.5771 -65.1626 177.2371 -60.4027 56.8575 -65.6235 56.7367 173.997 -54.6382 -177.1551 65.6583 66.3927 -56.1242 -173.3108 -176.8177 60.6653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 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3.421853 5.736649 2.839791 2.839819 7.072129 6.273147 5.632418 2.180473 2.180495 8.169703 7.501248 1.109821 8.559825 5.555657 4.058751 5.480502 2.670600 3.842137 3.837795 2.655148 7.544076 7.048503 5.619322 6.741012 4.510971 2.501397 3.092972 3.092496 2.504938 9.105326 8.006414 7.305995 8.060839 1.779949 0.000000 6.044269 7.924448 6.304338 6.809241 5.543194 6.445027 4.004161 7.910290 6.601245 3.512162 3.524976 5.999235 8.920092 7.784598 2.193730 2.190467 9.031897 1.107210 7.013157 6.228907 4.143895 8.309819 8.083199 5.736114 7.032389 3.813987 4.354517 4.345641 3.873988 6.530234 9.927820 8.819260 7.611366 8.128943 2.542737 2.504369 2.491839 2.538513 9.871837 9.430425 0.000000 4.592368 7.110256 5.640421 5.612254 4.725213 5.727940 3.426102 7.049899 6.293050 2.825102 2.854050 4.764252 8.145217 7.501411 2.178656 2.180645 8.549934 1.109436 6.125681 5.409175 4.034637 7.533360 7.003451 5.645860 6.812214 2.619590 3.823327 3.851540 2.705530 6.129159 9.078763 7.974843 7.281780 8.072495 2.501235 3.092886 3.091326 2.499387 9.417718 9.012069 1.780851 0.000000 2.727390 2.714050 3.206771 1.020310 3.361373 4.383977 4.370073 4.237521 5.711457 4.176313 5.261508 2.148418 5.687336 6.857146 5.651791 6.488996 6.766462 6.378525 2.155463 4.766163 5.188262 4.175404 3.579312 6.162553 5.724206 3.646265 3.936163 5.787230 4.854821 4.139665 5.943715 6.008471 7.165614 7.775473 5.883322 6.301206 7.105049 7.206819 7.754246 6.818781 7.437724 6.109903 0.000000 0.4734348 0.3017131 0.2263021 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= 234 234 234 234 234 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 12154 LenP2D= 39403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.03D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 235 235 235 235 235 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.334777269769 -844.225170683108 0.109606586661 -844.697933975424 -0.472763292316 -844.694396046167 0.003537929258 -844.802028073320 -0.107632027154 -844.874246569419 -0.072218496098 -844.874668318327 -0.000421748909 -844.874892571882 -0.000224253555 -844.874906310728 -0.000013738846 -844.874908970821 -0.000002660093 -844.875104082201 -0.000195111380 -844.875104837085 -0.000000754884 -844.875104497752 0.000000339332 -844.875104980049 -0.000000482297 -844.875104991172 -0.000000011123 -844.875104991773 -0.000000000601 -844.875104991917 -0.000000000144 -844.875104991922 -0.000000000005 -844.875104991929 -0.000000000007 -844.875104992 19 8.420280478752e+02 -5.186574843346e+03 1.890399526885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36450320e-01 1.16100715e+00 3.66024572e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 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 0.008426457 0.009152437 -0.048532161 -0.006609968 -0.045694102 0.023839813 -0.002251845 -0.012706704 0.004588833 0.005655815 -0.001911869 -0.021254330 -0.000677926 -0.002023628 0.003888587 -0.013257591 0.002149590 0.000169252 0.017766053 -0.003411287 -0.008680660 -0.007714829 0.000132129 -0.001281174 -0.002168939 0.008241155 -0.002681051 0.007986267 -0.000777525 0.003222953 0.009575833 0.012067286 0.001274268 -0.003316604 0.006392410 0.012530787 -0.002954186 0.000627880 -0.002021792 -0.004578099 0.000172214 0.002209452 0.003106840 -0.000225548 -0.000220448 0.001532979 0.004293138 0.003816182 -0.004573143 0.002931766 -0.000612619 0.004772567 0.003070004 0.000655858 -0.006442425 0.027056448 0.028122370 0.004837156 0.002847492 -0.004805742 -0.006381445 0.005471288 0.004982754 0.002208236 -0.004589488 0.005871858 0.003937072 -0.004546330 -0.005379679 0.008534743 0.001504312 0.001406090 -0.000504919 -0.005595197 0.006857363 0.000008765 -0.005060865 -0.006767476 -0.004797980 -0.004913956 0.003165705 -0.007692714 0.002499469 -0.002419615 -0.005122168 -0.008336658 -0.004613829 -0.000294289 -0.003988034 0.001481408 -0.005542118 -0.004266365 -0.002327687 0.000219691 0.004767195 -0.006736140 0.001432958 0.004812077 -0.005981512 -0.000607545 0.005166731 0.005535271 0.005119984 -0.004536550 0.002913029 -0.001021860 0.004732406 0.006957794 -0.000014424 0.006154062 0.006886984 0.000883198 0.004763802 -0.005436095 -0.006742624 0.003702896 -0.000245603 -0.001926631 -0.004530849 0.006589603 0.006944535 0.003662263 0.000863494 0.002056908 -0.004421594 -0.006352771 0.000188217 -0.004833903 -0.001479324 0.048532161 0.008985143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.897408704828 -844.897426732532 -0.000018027704 -844.897426455752 0.000000276779 -844.897426803017 -0.000000347264 -844.897426838826 -0.000000035810 -844.897426840440 -0.000000001614 -844.897426840833 -0.000000000393 -844.897426840884 -0.000000000051 -844.897426840903 -0.000000000019 -844.897426841 9 8.405962007555e+02 -5.119990531308e+03 1.857957441298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -18.760027 -18.748338 -14.051282 -14.035988 -10.042067 -10.022499 -9.970569 -9.917386 -9.915353 -9.903026 -9.897879 -9.893594 -9.893378 -9.893366 -9.893154 -9.892733 -9.892569 -9.891604 -9.889816 -0.987971 -0.962208 -0.899396 -0.833069 -0.766503 -0.754505 -0.710477 -0.675238 -0.672783 -0.667565 -0.637444 -0.601203 -0.578026 -0.556292 -0.551111 -0.541272 -0.524605 -0.504414 -0.496075 -0.467193 -0.460160 -0.447768 -0.435808 -0.410104 -0.404554 -0.394887 -0.393385 -0.390306 -0.388302 -0.386935 -0.372609 -0.368561 -0.356795 -0.349459 -0.341738 -0.334171 -0.332951 -0.327279 -0.321858 -0.305617 -0.304575 -0.301046 -0.298846 -0.281303 -0.278519 -0.272828 -0.269932 -0.262540 -0.258718 -0.250435 -0.238049 -0.224801 -0.215354 -0.059383 0.005240 0.041680 0.065058 0.071695 0.082580 0.084904 0.090684 0.095545 0.098102 0.102217 0.108202 0.110594 0.114389 0.122633 0.128061 0.129593 0.140798 0.147806 0.152209 0.155619 0.161161 0.169086 0.170350 0.174585 0.178596 0.183215 0.185416 0.186830 0.192703 0.198856 0.199792 0.204472 0.208567 0.211313 0.213729 0.215998 0.219641 0.224951 0.227747 0.234913 0.242716 0.250549 0.261409 0.264724 0.268910 0.271190 0.284520 0.291259 0.292371 0.301364 0.310310 0.320105 0.323848 0.328224 0.338559 0.357981 0.361198 0.365683 0.366735 0.372235 0.376263 0.383405 0.405816 0.416102 0.416910 0.427323 0.435260 0.438136 0.453015 0.460183 0.465415 0.467909 0.475268 0.481786 0.490735 0.492329 0.496091 0.508684 0.522212 0.527287 0.539929 0.550810 0.563131 0.576049 0.584121 0.627144 0.648601 0.676991 0.686479 0.692407 0.710061 0.718784 0.739246 0.743087 0.767976 0.783488 0.792829 0.808344 0.823600 0.845946 0.851823 0.859105 0.866569 0.881414 0.891040 0.914319 0.934260 0.940437 0.958303 0.965030 0.969442 0.979464 1.000886 1.024220 1.027852 1.046249 1.048432 1.096779 1.099123 1.110004 1.112488 1.126029 1.132736 1.134913 1.152832 1.163931 1.174415 1.188502 1.192620 1.223072 1.224156 1.246072 1.254563 1.265478 1.294640 1.305781 1.363485 1.378552 1.410904 1.447053 1.466999 1.510502 1.551477 1.603683 1.654028 1.778885 22.373466 22.431393 22.514645 22.524022 22.590698 22.607099 22.613263 22.629758 22.666695 22.672615 22.677270 22.691374 22.704071 22.711162 22.724722 31.476286 31.537209 41.533702 41.571922 29.116833 29.117713 22.043025 22.044147 15.958827 15.955374 15.957775 15.957984 15.957601 15.957258 15.958168 15.957000 15.956916 15.958653 15.957739 15.958003 15.958286 15.957017 15.958420 2.225091 2.624816 2.274492 2.033722 1.417710 1.298525 1.512228 1.388640 1.404662 1.427159 1.633410 1.579789 1.701352 1.360385 1.400293 1.418534 1.524598 1.139606 1.130030 1.544124 1.607248 1.094367 1.014092 1.177276 1.222099 1.101069 1.101159 1.045953 1.417631 1.167676 1.896954 2.185062 1.365562 1.484905 1.266721 1.288925 1.176345 1.423778 1.314185 1.168553 1.210230 1.182173 1.158711 1.189534 1.102568 1.257992 1.374259 1.399027 1.404780 2.143192 2.302156 1.939541 2.388471 2.234443 2.316231 1.423636 1.327155 1.181614 1.397122 1.158319 1.281471 1.139959 1.068992 1.158527 1.108453 1.167673 1.229823 1.294152 1.081906 0.883335 1.143301 1.229312 1.795408 1.402085 1.454515 1.336225 1.671572 1.223183 1.860959 1.323536 1.323596 1.272004 1.379800 1.362224 1.476679 1.496510 1.513229 1.366096 1.434641 1.263978 1.239346 1.470042 1.854421 1.473564 1.468881 1.450636 1.622281 1.596384 1.331302 1.610175 1.817062 1.606645 1.579979 1.496562 1.476227 1.473380 1.700905 1.653197 1.447523 1.752027 1.582164 2.021292 1.681935 1.982637 2.228719 2.060469 1.710321 2.306346 2.131522 1.882590 2.191454 2.402774 2.369769 2.186443 2.171014 2.671625 2.644908 2.535496 2.478911 2.531352 2.541697 2.727457 2.260523 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0.33038 -0.07285 -0.06559 -0.13634 0.02116 -0.09128 -0.24066 0.07581 -0.08189 -0.28047 0.37683 -0.01862 -0.27285 -0.12122 0.08802 -0.02804 0.08739 0.18854 -0.01401 -0.25744 0.17309 0.06086 -0.02662 -0.18832 -0.04336 -0.25015 -0.10587 -0.37932 0.03469 -0.73360 0.01821 0.14705 -0.43326 -0.26055 0.28323 1.08383 -0.00028 -0.37101 0.03640 -0.12708 0.00874 -0.02412 0.00494 -0.00744 0.01201 0.01593 0.03102 -0.00228 -0.00980 -0.02447 0.02161 -0.00549 0.02978 0.02529 -0.04562 0.06083 -0.04282 0.00271 -0.00328 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13252 0.85914 0.97465 0.85895 1.02432 1.29594 1.05653 0.36168 0.43328 0.22251 1.13252 0.85919 0.97636 0.84078 1.07171 1.10507 1.20460 0.38859 0.28179 0.37107 1.15909 0.83113 0.80883 0.78074 1.19450 0.94575 0.98729 0.46744 0.09477 0.18686 1.15917 0.83104 0.82929 0.72731 1.14387 0.99236 0.98431 0.46777 0.12688 0.14549 1.17442 0.81371 0.72355 0.64044 0.90295 0.85686 0.78301 0.07212 -0.10944 -0.13318 1.17433 0.81401 0.71792 0.62745 0.84652 0.86872 0.89852 -0.01815 0.01736 0.10268 1.17436 0.81399 0.71916 0.62065 0.84071 0.86729 0.89499 -0.01497 -0.00923 0.14075 1.17427 0.81415 0.71809 0.66312 0.85834 0.88540 0.92196 0.05932 0.14825 0.21488 1.17428 0.81416 0.71948 0.64923 0.89659 0.88567 0.87762 0.14695 0.15959 0.15745 1.17427 0.81414 0.71808 0.66253 0.85803 0.88634 0.92101 0.05305 0.15159 0.20685 1.17427 0.81418 0.71883 0.65711 0.88862 0.87960 0.89818 0.12477 0.13620 0.18015 1.17454 0.81388 0.78721 0.28822 0.72851 0.85824 0.89173 0.17602 0.10345 0.09905 1.17430 0.81423 0.72135 0.63861 0.88564 0.88424 0.88482 0.14046 0.12694 0.14792 1.17430 0.81423 0.72207 0.63690 0.85478 0.88246 0.91561 0.06659 0.15140 0.19342 1.17430 0.81422 0.72135 0.63879 0.88408 0.88226 0.88730 0.13714 0.11965 0.15787 1.17430 0.81423 0.72165 0.63516 0.85553 0.88492 0.91178 0.06586 0.15592 0.19274 1.17430 0.81428 0.72341 0.62445 0.88287 0.88529 0.88561 0.13131 0.12305 0.14200 1.17430 0.81428 0.72337 0.62403 0.88404 0.87656 0.89303 0.13240 0.10411 0.16142 1.17448 0.81436 0.79147 0.12720 0.78228 0.87769 0.83744 0.16086 0.11696 0.17178 0.51398 0.24136 0.51494 0.28574 0.51244 0.27974 0.51626 0.25736 0.51739 0.26485 0.51406 0.29891 0.51369 0.27150 0.51498 0.26593 0.51787 0.28152 0.51022 0.23622 0.48882 0.19763 0.51471 0.28165 0.51322 0.28873 0.51310 0.29009 0.51482 0.28351 0.51472 0.28120 0.51342 0.29693 0.51367 0.29833 0.51459 0.28285 0.51505 0.28113 0.51325 0.29610 0.51513 0.28525 0.51299 0.28953 0.48257 0.17612 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 O O N N 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 -0.219523 -0.231690 -0.456404 -0.407506 0.275563 -0.049349 -0.047692 -0.457767 -0.481031 -0.445892 -0.471886 0.079158 -0.418497 -0.411759 -0.416965 -0.412085 -0.386563 -0.387541 0.145476 0.244656 0.199326 0.207827 0.226379 0.217768 0.187030 0.214814 0.219096 0.200608 0.253562 0.313556 0.203640 0.198044 0.196810 0.201670 0.204082 0.189649 0.188002 0.202570 0.203818 0.190645 0.199617 0.197479 0.341309 0.00000 -8.45780392e-02 1.33442653e+00 4.34001316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2150 3.3918 1.1031 3.5731 -110.8732 -125.4639 -122.3148 -2.4180 1.5738 9.1683 8.6775 -5.9133 -2.7642 -2.4180 1.5738 9.1683 1.4965 25.4740 13.8662 10.5502 -4.6402 -6.4760 -4.5877 8.2700 -56.3137 -3.2232 -4061.0748 -2413.0712 -817.8050 3.5746 -24.8100 -40.6885 228.0991 -24.6643 20.8634 -1044.4490 -810.8629 -532.7165 6.3238 2.9010 3.2737 0 -844.8974268 3.891E-9 3.228E-5 6.4514906,-4.3964069,-2.0550837,-1.79773,1.1701031,6.8164228 C01 [X(C15H24N2O2)] -0.084578 1.3344265 0.4340013 @ 0.000031695 0.000045705 -0.000068274 -0.000022204 -0.000042026 -0.000040016 -0.000039424 -0.000081702 -0.000046198 0.000017308 0.000049317 -0.000098602 -0.000020418 0.000148101 0.000018096 0.000012045 -0.000018883 0.000044522 0.000082802 -0.000062449 -0.000049158 -0.000060545 0.000035950 -0.000013672 -0.000016820 0.000002661 0.000003987 0.000022441 0.000034938 -0.000012645 0.000008025 -0.000000478 0.000027099 -0.000086885 -0.000047179 0.000016167 0.000015703 0.000030721 -0.000009538 -0.000021120 -0.000019098 -0.000020920 -0.000006269 0.000020316 -0.000009493 0.000013882 -0.000014243 0.000030193 0.000016467 0.000000492 0.000008375 -0.000001998 -0.000043442 0.000020500 -0.000013420 0.000034527 0.000117050 0.000026834 0.000031217 -0.000022012 -0.000030112 -0.000010001 0.000029670 0.000002330 0.000013265 -0.000020738 0.000002873 0.000007697 -0.000020475 0.000023038 -0.000004711 0.000021020 0.000010043 -0.000008534 0.000011388 -0.000004035 0.000000359 -0.000003545 -0.000026294 -0.000027551 0.000007848 -0.000022632 -0.000006530 0.000017498 0.000013327 -0.000019405 -0.000019353 0.000032051 -0.000011451 -0.000000418 -0.000012818 0.000012233 -0.000006502 0.000003747 0.000023079 0.000004757 0.000017786 0.000015085 0.000013294 0.000012080 0.000003760 0.000034383 0.000009274 -0.000039153 -0.000009328 -0.000006945 -0.000028323 0.000006616 0.000002196 -0.000025321 0.000009974 0.000004450 0.000008451 0.000003459 0.000008022 0.000031950 0.000006359 -0.000005814 0.000003198 0.000007674 0.000018479 -0.000027497 0.000030884 0.000000520 -0.000008080 0.000001478 -0.000009666 -0.000006967 -0.000021405 240.17269999999985 AuxInfo=1/0/N:17,18,13,14,15,16,8,9,10,11,6,7,12,19,5,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:13.3,14.3,18.1,19.1/rA:43O1O1NNCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s7;s1s4s5;s8;s9;s10;s11;s13s14;s15s16;s2s3s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000052881 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,8,9,10,11,6,7,12,19,5,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:13.3,14.3,18.1,19.1/rA:43O1O1NNCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s7;s1s4s5;s8;s9;s10;s11;s13s14;s15s16;s2s3s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11107.inp" -scrdir="/scratch/" chk=000052881-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 000052881 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000268 0.000054 0.027636 0.007785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.566074e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1576.5394543648 238 552 238 72 72 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 43 43 43 1.00e+00 60 F 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 0 240.17269999999985 AuxInfo=1/0/N:17,18,13,14,15,16,8,9,10,11,6,7,12,19,5,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:13.3,14.3,18.1,19.1/rA:43O1O1NNCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s7;s1s4s5;s8;s9;s10;s11;s13s14;s15s16;s2s3s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714766 0.000000 3.571360 2.385123 0.000000 2.367773 2.395339 2.234200 0.000000 2.520761 3.633759 1.484657 2.369795 0.000000 3.131096 4.650963 2.530350 3.472410 1.572878 0.000000 3.187421 4.605887 2.511334 3.457299 1.579577 2.640039 0.000000 3.545366 4.507274 3.012767 3.511108 2.593482 1.552533 4.015445 0.000000 4.602070 5.382907 3.142144 4.736943 2.594487 1.551196 3.111975 2.545922 0.000000 3.584465 4.431238 3.002420 3.456342 2.595073 4.010164 1.553487 5.186405 4.578142 0.000000 3.278163 6.012734 3.912985 4.457651 2.628411 3.094435 1.552733 4.550290 3.566982 2.541785 0.000000 1.255911 3.562341 2.341350 1.396783 1.556107 2.554908 2.575853 2.990877 3.950515 2.986593 3.248476 0.000000 4.734099 5.948933 4.461104 5.027441 3.968763 2.562922 5.202499 1.547538 2.978521 6.528993 5.455545 4.418482 0.000000 5.570718 6.637773 4.550709 5.949518 3.970915 2.563737 4.543452 2.980025 1.548651 6.058722 4.668884 5.118176 2.545041 0.000000 4.873060 5.802025 4.394220 4.987941 3.967665 5.199807 2.560031 6.530299 5.487114 1.545887 2.986599 4.462176 7.762046 6.909205 0.000000 4.639312 7.088032 5.066023 5.723687 3.990417 4.534978 2.557739 6.041427 4.687763 2.967999 1.549169 4.634908 6.888907 5.740644 2.545421 0.000000 5.813543 6.543445 4.841609 5.974956 4.478386 3.005616 5.459871 2.557740 2.557580 6.893667 5.737419 5.350984 1.545776 1.545724 7.957475 6.989814 0.000000 4.950066 6.977267 5.327523 5.738492 4.499826 5.454239 3.004817 6.881855 5.762790 2.548142 2.567810 4.895446 7.943111 6.997707 1.546158 1.546364 8.156798 0.000000 3.570505 1.254794 1.384622 1.433336 2.414262 3.519038 3.486657 3.570764 4.404320 3.514311 4.823110 2.363592 5.089757 5.706483 4.991484 5.988058 5.743477 6.009337 0.000000 2.863642 5.519106 3.441611 3.950384 2.159508 1.108698 2.845685 2.159567 2.175476 4.242604 2.712069 2.751972 2.792254 2.806158 5.306255 4.183396 3.367672 5.247872 4.319916 0.000000 4.226409 4.885469 2.691577 4.219659 2.167724 2.899316 1.113430 4.313314 2.785399 2.161002 2.168065 3.497103 5.370558 4.244199 2.760325 2.773857 5.314049 3.333249 3.897809 3.288000 0.000000 4.166976 3.830177 2.664003 3.451711 2.833039 2.186790 4.312518 1.108803 2.826452 5.334601 5.155197 3.340122 2.181315 3.394245 6.717505 6.582787 2.838685 7.295021 3.118962 3.080250 4.466995 0.000000 2.932576 4.436435 3.316564 3.050665 2.817790 2.194653 4.293371 1.106895 3.509644 5.271249 4.748898 2.591759 2.180048 3.981057 6.695100 6.291894 3.509566 7.007744 3.496431 2.486515 4.830953 1.782707 0.000000 4.842497 5.871984 3.515216 5.163594 2.825567 2.201368 2.729531 3.514676 1.106057 4.202500 2.994906 4.265073 3.984293 2.180942 4.838147 3.848217 3.509362 4.996919 4.858586 2.524038 2.186605 3.840433 4.364255 0.000000 5.137581 4.871368 2.822306 4.743337 2.842185 2.187878 3.460304 2.820415 1.111452 4.731971 4.284172 4.260338 3.382597 2.174985 5.676433 5.322812 2.825588 6.216288 4.086016 3.094545 2.955172 2.647172 3.835803 1.782878 0.000000 2.980041 4.539595 3.427337 3.126030 2.869353 4.297716 2.185908 5.323298 5.168324 1.109397 2.793762 2.652054 6.700058 6.579099 2.171157 3.345565 7.289335 2.798172 3.601197 4.374120 3.082764 5.567762 5.177142 4.908352 5.425344 0.000000 4.074560 3.627282 2.600914 3.236253 2.785171 4.292113 2.198188 5.278427 4.794915 1.106346 3.509261 3.209030 6.705422 6.333345 2.186665 3.983253 7.040203 3.507902 2.933260 4.767235 2.517648 5.196192 5.392519 4.555772 4.694828 1.784084 0.000000 3.647275 6.467043 4.212595 4.940941 2.865830 2.724715 2.203735 4.186680 2.984806 3.512690 1.106319 3.657277 4.815624 3.819161 3.985576 2.175788 4.969026 3.513067 5.254661 2.150449 2.518194 4.906577 4.524865 2.408120 3.893981 3.816959 4.368441 0.000000 2.568217 6.102906 4.240360 4.204937 2.871568 3.397436 2.180569 4.646429 4.243140 2.814803 1.106820 2.922592 5.587026 5.258022 3.408151 2.192043 6.137565 2.864390 4.889359 2.829426 3.083377 5.350516 4.587204 3.875171 4.999151 2.611301 3.818039 1.776871 0.000000 4.540609 2.709083 1.017873 3.207927 2.221526 2.958859 2.914492 3.470298 3.058176 3.437074 4.363952 3.334524 4.748945 4.457938 4.618527 5.354590 4.820201 5.649606 2.101963 3.965891 2.685448 2.941476 4.007261 3.378664 2.425322 4.092977 2.908765 4.580742 4.891797 0.000000 5.337105 6.176964 5.066713 5.419038 4.772017 3.518607 6.130085 2.184634 3.982207 7.363994 6.466274 5.025328 1.107015 3.508315 8.674867 7.932272 2.191269 8.924929 5.474982 3.798621 6.329857 2.495948 2.510519 5.030864 4.205858 7.472878 7.449056 5.880319 6.521379 5.358644 0.000000 4.594775 6.673371 5.071605 5.396372 4.280584 2.840905 5.361252 2.181432 3.394386 6.722841 5.301712 4.570882 1.109618 2.827607 7.885615 6.717296 2.179756 7.856043 5.702024 2.615625 5.642490 3.093594 2.488203 4.223399 4.069219 6.794646 7.064491 4.570421 5.310327 5.471399 1.778619 0.000000 5.481778 7.316081 5.149918 6.294645 4.277809 2.836470 4.690224 3.390748 2.179552 6.242155 4.444796 5.272738 2.823596 1.109754 7.005094 5.472468 2.178657 6.850129 6.277581 2.625269 4.528008 4.074125 4.210904 2.493773 3.088650 6.665408 6.692427 3.446506 4.942404 5.206240 3.835477 2.653252 0.000000 6.575359 7.281859 5.203027 6.833938 4.775752 3.520167 5.156096 3.985291 2.187472 6.640747 5.307532 6.056274 3.509717 1.107125 7.337307 6.171213 2.193264 7.447467 6.433764 3.815504 4.640674 4.221668 5.030070 2.506520 2.493429 7.286572 6.869958 4.454070 6.033791 4.914446 4.356550 3.839101 1.779910 0.000000 5.440726 6.035977 5.023316 5.364281 4.772939 6.127145 3.518189 7.365298 6.497696 2.185355 3.992686 5.048590 8.675083 7.953364 1.106928 3.509565 8.940241 2.192858 5.383310 6.263652 3.769778 7.487450 7.440907 5.901089 6.611717 2.499950 2.508772 5.035390 4.238613 5.265271 9.538090 8.822321 8.077507 8.392522 0.000000 5.623281 6.013305 4.503972 5.542936 4.253882 5.357837 2.827507 6.730865 5.334451 2.183186 3.395594 5.061192 7.892327 6.742772 1.110258 2.828379 7.877494 2.181407 5.281747 5.583543 2.567068 6.825085 7.062778 4.588463 5.401941 3.090137 2.514501 4.213164 4.084416 4.480825 8.829698 8.100261 6.929038 7.012175 1.779488 0.000000 5.423230 7.325202 5.202785 6.253534 4.290122 4.699521 2.838393 6.250571 4.482817 3.395191 2.183152 5.232922 7.009227 5.493367 2.830527 1.110655 6.866194 2.177827 6.283976 4.490825 2.596383 6.701738 6.678386 3.489190 5.026888 4.046256 4.239866 2.482178 3.100994 5.281415 8.081898 6.926750 5.307603 5.732927 3.840792 2.660779 0.000000 5.072843 8.047591 6.007450 6.496732 4.802593 5.142311 3.513443 6.610139 5.319975 3.967759 2.183373 5.303523 7.302876 6.161369 3.508425 1.107159 7.427372 2.191395 6.904205 4.579182 3.787244 7.277702 6.808295 4.485246 6.088196 4.159589 5.024751 2.501974 2.505405 6.346658 8.356322 6.971122 5.702440 6.595285 4.355868 3.841874 1.779205 0.000000 6.685311 7.609017 5.946916 7.002134 5.527863 4.007652 6.450632 3.518108 3.517845 7.920383 6.575020 6.338280 2.191301 2.190480 8.933841 7.776116 1.107003 9.030395 6.825991 4.186767 6.293208 3.848263 4.348299 4.348341 3.835190 8.298499 8.115099 5.708284 6.951248 5.916923 2.538123 2.499698 2.499664 2.538215 9.942117 8.841631 7.627369 8.107477 0.000000 6.288115 6.178071 4.701698 6.027063 4.685921 3.421853 5.736649 2.839791 2.839820 7.072129 6.273147 5.632418 2.180474 2.180495 8.169703 7.501248 1.109820 8.559825 5.555657 4.058751 5.480502 2.670600 3.842137 3.837795 2.655148 7.544076 7.048503 5.619323 6.741012 4.510971 2.501397 3.092971 3.092496 2.504938 9.105326 8.006414 7.305995 8.060839 1.779950 0.000000 6.044270 7.924449 6.304339 6.809241 5.543195 6.445027 4.004161 7.910290 6.601245 3.512162 3.524976 5.999235 8.920092 7.784597 2.193730 2.190468 9.031898 1.107210 7.013157 6.228907 4.143895 8.309819 8.083200 5.736114 7.032389 3.813987 4.354518 4.345641 3.873988 6.530234 9.927821 8.819260 7.611366 8.128943 2.542738 2.504369 2.491839 2.538513 9.871837 9.430425 0.000000 4.592367 7.110255 5.640421 5.612253 4.725213 5.727940 3.426102 7.049899 6.293049 2.825101 2.854050 4.764252 8.145217 7.501411 2.178656 2.180645 8.549934 1.109436 6.125680 5.409174 4.034637 7.533360 7.003451 5.645861 6.812213 2.619590 3.823327 3.851540 2.705529 6.129159 9.078763 7.974843 7.281780 8.072495 2.501235 3.092885 3.091327 2.499387 9.417718 9.012068 1.780852 0.000000 2.727390 2.714050 3.206771 1.020310 3.361373 4.383976 4.370072 4.237522 5.711457 4.176313 5.261508 2.148418 5.687336 6.857146 5.651791 6.488996 6.766462 6.378525 2.155463 4.766164 5.188263 4.175404 3.579312 6.162553 5.724206 3.646265 3.936163 5.787229 4.854821 4.139664 5.943715 6.008470 7.165614 7.775473 5.883322 6.301206 7.105049 7.206819 7.754246 6.818782 7.437723 6.109902 0.000000 C15H24N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:17,18,13,14,15,16,8,9,10,11,6,7,12,19,5,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:13.3,14.3,18.1,19.1/rA:43O1O1NNCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s7;s1s4s5;s8;s9;s10;s11;s13s14;s15s16;s2s3s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4734348 0.3017131 0.2263021 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= 13203 NPrTT= 66174 LenC2= 12154 LenP2D= 39403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.03D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 234 235 235 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.381069094413 -844.165249502311 0.215819592102 -844.695207201270 -0.529957698960 -844.718792943132 -0.023585741862 -844.875478014059 -0.156685070927 -844.896252313178 -0.020774299119 -844.897212357335 -0.000960044157 -844.897267836513 -0.000055479178 -844.897272230144 -0.000004393631 -844.897465365325 -0.000193135182 -844.897465748919 -0.000000383594 -844.897464893507 0.000000855413 -844.897466657002 -0.000001763495 -844.897466718543 -0.000000061541 -844.897466720293 -0.000000001750 -844.897466720683 -0.000000000390 -844.897466720767 -0.000000000085 -844.897466720771 -0.000000000003 -844.897466721 18 8.405960799686e+02 -5.119990497821e+03 1.857957496767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 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= 28441 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297809. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.21D+02 5.95D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 6.38D+01 2.28D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.74D-01 7.12D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.56D-04 1.40D-03. 68 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.44D-08 8.10D-06. 5 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.03D-12 1.29D-07. 1 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 5.52D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 590 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.732 -1.375 183.481 1.842 -5.643 150.046 241.678 -6.029 320.035 13.485 -29.071 300.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4402.700S 2017-05-18T05:12:05.000+02:00 -18.76003 -18.74833 -14.05129 -14.03597 -10.04206 -10.02251 -9.97057 -9.91738 -9.91536 -9.90303 -9.89788 -9.89360 -9.89337 -9.89337 -9.89315 -9.89273 -9.89257 -9.89160 -9.88982 -0.98797 -0.96221 -0.89939 -0.83307 -0.76651 -0.75451 -0.71048 -0.67524 -0.67278 -0.66757 -0.63744 -0.60120 -0.57803 -0.55629 -0.55111 -0.54127 -0.52460 -0.50441 -0.49607 -0.46719 -0.46016 -0.44777 -0.43581 -0.41010 -0.40456 -0.39489 -0.39338 -0.39031 -0.38830 -0.38693 -0.37261 -0.36856 -0.35679 -0.34946 -0.34174 -0.33417 -0.33295 -0.32728 -0.32186 -0.30562 -0.30457 -0.30105 -0.29885 -0.28130 -0.27852 -0.27283 -0.26993 -0.26254 -0.25872 -0.25044 -0.23805 -0.22480 -0.21535 -0.05939 0.00524 0.04168 0.06506 0.07170 0.08258 0.08490 0.09068 0.09554 0.09810 0.10221 0.10820 0.11059 0.11439 0.12263 0.12806 0.12960 0.14080 0.14780 0.15221 0.15562 0.16116 0.16908 0.17035 0.17458 0.17860 0.18322 0.18542 0.18683 0.19270 0.19886 0.19979 0.20447 0.20857 0.21131 0.21373 0.21600 0.21964 0.22495 0.22775 0.23491 0.24271 0.25055 0.26141 0.26472 0.26891 0.27118 0.28452 0.29126 0.29237 0.30136 0.31031 0.32009 0.32384 0.32823 0.33857 0.35799 0.36120 0.36569 0.36674 0.37224 0.37627 0.38341 0.40582 0.41610 0.41691 0.42732 0.43526 0.43813 0.45302 0.46019 0.46542 0.46790 0.47527 0.48179 0.49073 0.49233 0.49609 0.50868 0.52221 0.52729 0.53990 0.55080 0.56313 0.57604 0.58412 0.62713 0.64860 0.67699 0.68649 0.69241 0.71006 0.71878 0.73925 0.74308 0.76797 0.78349 0.79282 0.80834 0.82359 0.84595 0.85183 0.85911 0.86657 0.88141 0.89104 0.91432 0.93426 0.94040 0.95830 0.96503 0.96945 0.97946 1.00089 1.02422 1.02786 1.04624 1.04843 1.09679 1.09913 1.11001 1.11249 1.12603 1.13273 1.13490 1.15283 1.16393 1.17442 1.18851 1.19263 1.22308 1.22416 1.24609 1.25457 1.26548 1.29464 1.30578 1.36349 1.37855 1.41091 1.44705 1.46700 1.51050 1.55146 1.60368 1.65403 1.77887 22.37347 22.43139 22.51464 22.52402 22.59070 22.60710 22.61326 22.62976 22.66669 22.67262 22.67727 22.69137 22.70407 22.71116 22.72472 31.47628 31.53722 41.53371 41.57192 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 O O N N 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 -0.219487 -0.231703 -0.456313 -0.407535 0.275338 -0.049479 -0.047784 -0.457656 -0.481036 -0.445981 -0.471776 0.079095 -0.418367 -0.411644 -0.416701 -0.412030 -0.386738 -0.387748 0.145521 0.244722 0.199411 0.207812 0.226376 0.217805 0.187053 0.214813 0.219100 0.200599 0.253542 0.313537 0.203625 0.198021 0.196788 0.201656 0.204054 0.189595 0.187989 0.202569 0.203834 0.190678 0.199626 0.197506 0.341315 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 O O N N C C C C C C C C C C C C C C C -0.219487 -0.231703 -0.142776 -0.066220 0.275338 0.195243 0.151627 -0.023469 -0.076178 -0.012068 -0.017636 0.079095 -0.016721 -0.013199 -0.023052 -0.021473 0.007774 0.009384 0.145521 0.00000 -8.84914120e-02 -1.31638644e+00 -4.85362876e-01 1.78731703e+02 -1.37451341e+00 1.83480645e+02 1.84211896e+00 -5.64331556e+00 1.50046227e+02 -7.2615 -0.0005 -0.0002 0.0007 5.4256 11.7636 53.4488 57.0812 63.9471 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.3073 57.0472 63.9222 84.5061 85.3608 115.4825 158.9091 168.9402 193.9300 214.3652 223.0927 234.7891 268.2519 285.5250 317.4561 327.4933 330.0854 390.7243 420.9366 426.3210 430.5196 439.3052 469.1786 481.8042 486.7174 568.2792 603.9886 615.9940 656.0108 669.4063 713.3563 743.8810 759.9132 783.2394 787.1420 796.1912 814.4989 847.9042 850.9110 879.4737 891.4451 894.8517 898.3890 914.8905 918.7476 967.1375 973.5378 982.3885 1010.4104 1049.7625 1053.4009 1055.7844 1057.2156 1067.3354 1075.2768 1091.7683 1109.1403 1114.0821 1116.8726 1140.2888 1148.3610 1182.3476 1194.8761 1202.3870 1232.8941 1250.5932 1254.5956 1262.6976 1266.2523 1272.7729 1284.7665 1297.6788 1304.7800 1308.6439 1312.4222 1319.0500 1330.3109 1332.1535 1335.7824 1338.0020 1339.6405 1340.8494 1343.4178 1344.6617 1358.6030 1360.3243 1372.5009 1457.3439 1459.5202 1462.2093 1463.3501 1464.9649 1467.4735 1469.4147 1472.1323 1475.7063 1483.9315 1666.5377 1714.9890 2935.5151 2950.3033 2960.3878 2964.6837 2967.6643 2968.0938 2968.6637 2970.2137 2970.2721 2973.0616 2989.4725 2995.9757 3027.6288 3028.1261 3029.8761 3030.4794 3033.4265 3035.7586 3036.8512 3042.1152 3046.3774 3053.5259 3585.4684 3605.8626 3.0006 4.8220 4.1503 3.2294 3.5624 5.1181 3.4208 5.8140 2.8561 2.0241 2.0858 4.0708 3.6859 3.8158 2.8645 1.8641 2.5116 5.6682 2.6574 2.9888 2.8389 2.1546 1.3947 1.9273 1.4792 2.7066 8.4600 3.2937 1.6694 2.8576 6.9242 3.7990 3.3085 1.5528 1.4886 2.8078 2.8558 1.7983 1.9198 2.0183 1.7774 1.6519 1.4722 2.1109 2.0518 3.2445 2.3619 2.5846 2.5584 1.3784 1.9228 2.0253 1.7286 1.2402 1.3903 1.9854 3.0945 2.4531 2.1271 2.3040 2.6779 1.6699 2.4304 1.6865 1.3152 1.4864 1.3107 1.2760 1.2949 1.2907 1.2354 1.5676 1.2937 1.6935 1.2462 2.9067 1.5290 1.3848 1.3825 1.3887 1.5418 1.5013 1.5491 1.5088 1.5280 1.4421 1.5461 1.0883 1.0895 1.0894 1.0873 1.0901 1.0846 1.0840 1.0878 1.0961 1.0913 8.4502 9.2099 1.0813 1.0656 1.0643 1.0648 1.0625 1.0658 1.0595 1.0612 1.0620 1.0617 1.0638 1.0785 1.0953 1.0959 1.0967 1.0958 1.0967 1.1029 1.0999 1.1031 1.1031 1.1023 1.0802 1.0795 0.0050 0.0092 0.0100 0.0136 0.0153 0.0402 0.0509 0.0978 0.0633 0.0548 0.0612 0.1322 0.1563 0.1833 0.1701 0.1178 0.1612 0.5098 0.2774 0.3201 0.3100 0.2450 0.1809 0.2636 0.2065 0.5150 1.8184 0.7364 0.4233 0.7545 2.0760 1.2386 1.1257 0.5612 0.5434 1.0487 1.1162 0.7617 0.8190 0.9198 0.8322 0.7794 0.7001 1.0410 1.0204 1.7880 1.3189 1.4696 1.5389 0.8950 1.2571 1.3301 1.1384 0.8325 0.9471 1.3943 2.2429 1.7939 1.5633 1.7651 2.0807 1.3754 2.0444 1.4366 1.1778 1.3697 1.2155 1.1986 1.2233 1.2319 1.2015 1.5554 1.2976 1.7088 1.2647 2.9797 1.5943 1.4480 1.4534 1.4648 1.6302 1.5903 1.6472 1.6074 1.6617 1.5723 1.7160 1.3619 1.3674 1.3724 1.3718 1.3784 1.3761 1.3790 1.3890 1.4063 1.4159 13.8276 15.9597 5.4897 5.4649 5.4953 5.5141 5.5133 5.5318 5.5015 5.5161 5.5206 5.5294 5.6014 5.7033 5.9156 5.9204 5.9318 5.9292 5.9456 5.9888 5.9765 6.0147 6.0316 6.0558 8.1815 8.2701 0.0536 0.0372 0.0243 0.1364 0.4994 1.4076 2.4014 0.6063 0.2355 0.4764 0.0278 1.1970 0.6196 2.5094 1.5929 0.0787 0.1422 14.0046 7.0952 1.0004 2.7791 15.6227 56.4084 22.0472 28.4924 2.8461 11.7509 24.2056 102.4440 26.2431 44.9389 20.4788 5.3879 0.0709 0.4073 0.1268 0.7364 5.9794 8.9709 0.8249 7.0447 6.4437 11.9112 0.1467 0.3245 8.3002 26.8853 11.7278 2.8280 0.3753 0.8297 0.3510 2.5622 1.1774 2.8025 5.3693 2.5416 0.1153 2.0453 4.1247 6.4838 6.0956 50.4739 2.2207 1.4228 19.6270 2.3723 2.6142 6.6179 6.5683 3.9254 51.8708 1.0437 36.6376 5.2525 87.5457 27.6628 0.0624 1.3967 1.9387 2.5031 3.9652 4.0466 0.1281 3.9300 1.4840 1.9970 3.8894 7.1895 8.8461 3.6060 6.2582 16.9725 16.2324 8.2836 2.7375 4.0658 407.1364 476.6769 16.0766 28.3095 35.6980 34.9058 35.3289 34.5516 35.4973 24.6306 26.2563 17.0234 17.9706 16.5571 96.5616 82.8635 117.2507 13.8450 2.5038 6.7715 13.6446 32.1477 128.8634 55.6073 70.0765 30.6589 8 8 7 7 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 0.02 0.03 -0.05 -0.04 0.01 -0.05 0.01 0.01 -0.05 -0.02 0.02 -0.05 0.01 0.01 -0.04 0.01 0.01 -0.04 0.01 0.02 -0.03 0.02 -0.02 0.06 -0.04 0.08 -0.08 0.03 0.01 0.13 -0.06 -0.07 -0.11 0.00 0.02 -0.04 0.07 -0.07 0.12 0.01 0.03 -0.03 0.06 0.04 0.17 -0.04 -0.05 -0.09 0.00 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