Gaussian 09 GINC-KIMIK2030 CBGUSER 000015867 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:21,19,18,16,15,13,12,10,11,8,9,14,6,7,17,4,5,20,2,3,1/CRV:18.3,20.1/rA:55OOO1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s7;s8;s9;s10;s12;s11;s13;s15;s14;s16;s18;s2s3s17;s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11573.inp" -scrdir="/scratch/" chk=000015867.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 000015867 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 4 5 20 55 20 5 6 22 7 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 14 34 35 13 36 37 15 38 39 17 40 41 16 42 43 18 44 45 20 46 47 19 48 49 21 50 51 52 53 54 1.4332 1.4335 1.3589 0.9809 1.223 1.501 1.4977 1.081 1.4809 1.081 1.5289 1.097 1.0962 1.5367 1.0976 1.0967 1.5299 1.0963 1.0945 1.5317 1.0966 1.0972 1.5303 1.0951 1.0964 1.5328 1.0955 1.0964 1.5314 1.0969 1.0969 1.5312 1.0946 1.0967 1.529 1.0972 1.0969 1.5312 1.0965 1.0964 1.5315 1.0971 1.0969 1.5127 1.0956 1.096 1.5292 1.0972 1.097 1.5212 1.096 1.0959 1.0947 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 1 1 5 5 6 1 1 4 4 7 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 14 14 34 10 10 10 13 13 36 12 12 12 15 15 38 11 11 11 17 17 40 13 13 13 16 16 42 15 15 15 18 18 44 14 14 14 20 20 46 16 16 16 19 19 48 18 18 18 21 21 50 2 2 3 19 19 19 52 52 53 2 4 4 4 4 4 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 55 6 22 6 22 22 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 15 38 39 38 39 39 17 40 41 40 41 41 16 42 43 42 43 43 18 44 45 44 45 45 20 46 47 46 47 47 19 48 49 48 49 49 21 50 51 50 51 51 3 17 17 52 53 54 53 54 54 111.8575 114.5388 116.5222 120.9617 120.0794 114.1492 114.5646 117.0229 120.961 119.84 114.0948 111.7688 110.3972 109.0687 108.7362 110.0132 106.7304 113.9337 110.3881 108.8243 108.0473 109.1281 106.2321 111.419 109.0757 108.0417 109.8256 110.9005 107.4687 112.9 108.809 109.063 109.4823 109.3087 107.1106 111.2187 111.1077 109.7421 108.3475 108.9884 107.3289 111.1233 110.2597 109.7578 108.4438 109.7986 107.3736 113.4513 109.4175 108.6062 109.5126 108.9907 106.6322 113.453 110.3072 109.0169 107.5141 109.3938 106.947 112.4797 109.4252 109.6702 109.4132 109.2572 106.4112 111.1055 109.5606 109.6461 109.5508 109.6526 107.2434 113.4528 109.5319 108.9139 108.959 108.9799 106.7874 113.2647 109.6404 109.3042 107.8545 107.8505 108.8233 113.4682 108.9979 108.952 109.0777 109.3974 106.7273 111.3703 109.763 109.7957 109.2727 109.2778 107.2681 123.0208 111.4149 125.5549 111.0018 110.223 111.0003 108.0898 108.3309 108.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 55 55 6 6 22 22 1 1 1 5 5 5 22 22 22 1 1 1 4 4 4 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 14 14 46 46 47 47 16 16 16 48 48 48 49 49 49 18 18 18 50 50 50 51 51 51 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 3 17 7 23 7 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 14 34 35 14 34 35 14 34 35 13 36 37 13 36 37 13 36 37 17 40 41 17 40 41 17 40 41 15 38 39 15 38 39 15 38 39 16 42 43 16 42 43 16 42 43 20 46 47 20 46 47 20 46 47 18 44 45 18 44 45 18 44 45 19 48 49 19 48 49 19 48 49 2 3 2 3 2 3 21 50 51 21 50 51 21 50 51 52 53 54 52 53 54 52 53 54 -0.1342 -179.0708 -156.9223 -3.6711 -2.9171 150.3341 150.0035 28.8385 -88.1294 83.4019 -37.7631 -154.731 -72.0384 166.7966 49.8287 149.9966 28.2234 -87.9931 83.4109 -38.3623 -154.5787 -71.2694 166.9574 50.741 61.6342 -176.957 -60.4255 -176.2428 -54.8339 61.6975 -59.6878 61.721 178.2524 60.9368 -177.3039 -60.7816 -176.0049 -54.2457 62.2767 -60.906 60.8533 177.3757 178.479 -60.7352 57.8036 57.5076 178.2935 -63.1677 -61.1287 59.6572 178.196 -178.4292 -58.1555 59.9297 60.192 -179.5343 -61.4491 -56.8496 63.4242 -178.4907 62.9467 -59.6662 -175.6997 -59.4488 177.9383 61.9048 -175.9353 61.4518 -54.5817 178.3556 -59.8178 56.5548 57.0123 178.8388 -64.7885 -60.0271 61.7994 178.172 -178.9421 -58.2566 58.8913 -56.3818 64.3037 -178.5484 59.92 -179.3945 -62.2466 179.51 58.3242 -59.1194 57.2608 -63.925 178.6314 -58.533 -179.7188 62.8376 179.7076 59.191 -60.0181 57.8743 -62.6424 178.1485 -58.2572 -178.7739 62.0171 -178.756 -56.7727 59.6826 -57.5645 64.4188 -179.1258 59.8772 -178.1395 -61.6842 -176.9765 -55.219 60.8893 60.7219 -177.5206 -61.4123 -55.4521 66.3054 -177.5863 176.3435 -2.5605 -62.1318 118.9642 55.2459 -123.6581 -179.4732 -58.3281 59.3533 58.8139 179.959 -62.3597 -57.5867 63.5584 -178.7603 60.2846 -179.9878 -60.2607 -61.1465 58.5811 178.3081 -178.2399 -58.5123 61.2147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 330 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 55 55 55 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= 18915 NPrTT= 93208 LenC2= 16200 LenP2D= 49023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.43D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00310 0.00322 0.00352 0.00353 0.00361 0.00361 0.00375 0.00379 0.00403 0.00456 0.00486 0.00550 0.00861 0.00917 0.01669 0.02259 0.02450 0.02521 0.03372 0.03415 0.03427 0.03456 0.03462 0.03477 0.03494 0.03528 0.03563 0.03592 0.03657 0.03755 0.03851 0.04413 0.04528 0.04732 0.04777 0.04801 0.04805 0.04810 0.04816 0.04825 0.04828 0.04901 0.04904 0.04936 0.05015 0.05209 0.05520 0.05613 0.06107 0.07763 0.08260 0.08298 0.08373 0.08411 0.08439 0.08450 0.08463 0.08503 0.08513 0.08530 0.08598 0.08631 0.08645 0.09532 0.12105 0.12184 0.12234 0.12259 0.12282 0.12301 0.12324 0.12341 0.12396 0.12426 0.12451 0.12808 0.12893 0.13267 0.13355 0.13691 0.15529 0.15570 0.16007 0.16016 0.16044 0.16447 0.21429 0.21608 0.21829 0.21879 0.21913 0.21914 0.21926 0.21947 0.21966 0.22072 0.22179 0.24063 0.24243 0.24798 0.25052 0.27637 0.28914 0.29160 0.29254 0.29306 0.29310 0.29343 0.29426 0.29472 0.29506 0.29523 0.29582 0.30186 0.30463 0.31047 0.31495 0.31785 0.33291 0.33869 0.33950 0.33966 0.33993 0.34002 0.34004 0.34019 0.34024 0.34025 0.34039 0.34044 0.34056 0.34057 0.34068 0.34077 0.34083 0.34087 0.34091 0.34100 0.34114 0.34164 0.34175 0.34198 0.34224 0.34250 0.34280 0.34283 0.34291 0.34327 0.34342 0.34917 0.35284 0.35876 0.36154 0.50174 0.51363 0.52092 0.91708 1.20151 RFO step: Lambda=-7.00158939D-08. 1 2 3 0.00150016 0.00000161 0.00000000 0.00000075 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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 2.87163 2.86992 2.65560 1.88246 2.36321 2.83317 2.87219 2.07868 2.87194 2.07936 2.93153 2.09192 2.09421 2.93074 2.09145 2.09420 2.92540 2.09597 2.09438 2.92258 2.09511 2.09693 2.92716 2.09718 2.09700 2.91789 2.09650 2.09816 2.92324 2.09836 2.09659 2.92070 2.09655 2.10005 2.91066 2.09132 2.09249 2.92078 2.09822 2.09799 2.92016 2.10034 2.09742 2.86478 2.09458 2.09291 2.92328 2.09781 2.09819 2.91765 2.09889 2.09764 2.09088 2.08979 2.09053 1.90359 2.03258 1.95247 2.12368 2.03706 2.03607 2.03320 1.95232 2.12984 2.03385 2.03328 1.97029 1.88269 1.91095 1.91575 1.91656 1.86434 1.97199 1.88491 1.90977 1.91312 1.91699 1.86370 1.99551 1.89643 1.89807 1.89436 1.91678 1.85767 1.99978 1.89540 1.90486 1.90085 1.90113 1.85651 1.98414 1.91764 1.89581 1.89845 1.90595 1.85763 1.95864 1.91364 1.91006 1.90234 1.91784 1.85861 1.99190 1.90658 1.90282 1.90725 1.89514 1.85523 1.98030 1.91818 1.90109 1.89827 1.90496 1.85699 1.96070 1.92181 1.91128 1.91284 1.90364 1.85020 1.97265 1.90718 1.90732 1.90991 1.90848 1.85457 1.98387 1.90561 1.90706 1.90251 1.90301 1.85756 1.97389 1.93918 1.94010 1.88359 1.87755 1.84344 1.97613 1.90813 1.91097 1.90397 1.90530 1.85545 1.97272 1.89823 1.90013 1.91077 1.91364 1.86520 2.12432 1.93736 2.22148 1.93693 1.94923 1.93568 1.88095 1.87822 1.87998 0.02645 -3.10697 -2.63425 0.05764 0.05809 2.74998 2.62939 0.50965 -1.51296 1.40676 -0.71298 -2.73559 -1.28582 2.87762 0.85501 2.63319 0.51414 -1.50830 1.40711 -0.71194 -2.73438 -1.28492 2.87921 0.85677 1.11973 -3.04464 -1.02934 -3.06253 -0.94371 1.07159 -1.01798 1.10084 3.11615 1.06820 -3.08566 -1.06865 -3.11195 -0.98263 1.03439 -1.06947 1.05985 3.07687 3.06363 -1.08756 0.93800 0.94367 3.07567 -1.18196 -1.08064 1.05136 3.07691 3.09957 -1.06694 0.96569 0.97322 3.08989 -1.16067 -1.04475 1.07193 3.10455 1.15990 -0.98068 -3.00119 -0.98268 -3.12326 1.13942 -3.00329 1.13931 -0.88120 3.07920 -1.06672 0.96114 0.95605 3.09331 -1.16201 -1.07453 1.06274 3.09060 3.08175 -1.07195 0.95614 -1.06122 1.06827 3.09636 0.95542 3.08491 -1.17019 -3.13467 1.01734 -1.00522 1.00800 -1.12318 3.13745 -1.01122 3.14079 1.11823 -3.09106 1.07073 -0.97685 1.04979 -1.07160 -3.11918 -0.96863 -3.09003 1.14558 -3.13430 -1.00613 1.01899 -1.00466 1.12351 -3.13455 1.02008 -3.13493 -1.10981 3.12905 -1.02752 0.99867 0.99916 3.12577 -1.13122 -1.02200 1.10461 3.13081 3.01075 -0.12211 -1.12003 2.03029 0.86153 -2.27133 3.12928 -1.02798 0.99835 1.00035 3.12627 -1.13059 -1.02036 1.10556 3.13189 1.03648 3.13573 -1.05029 -1.08237 1.01687 3.11404 -3.12337 -1.02412 1.07305 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00008 -0.00002 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-0.00005 -0.00001 -0.00002 0.00003 -0.00006 -0.00002 0.00005 0.00003 -0.00001 -0.00001 -0.00004 0.00011 0.00010 -0.00016 -0.00008 0.00002 0.00000 0.00005 -0.00001 0.00003 -0.00005 0.00000 -0.00002 -0.00005 0.00000 0.00005 0.00003 0.00002 -0.00005 -0.00007 -0.00030 0.00020 -0.00012 0.00028 0.00003 0.00004 -0.00001 -0.00004 0.00006 -0.00002 -0.00004 0.00003 0.00008 0.00001 0.00009 -0.00002 -0.00021 -0.00004 0.00011 -0.00007 0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00053 -0.00102 -0.00022 -0.00010 -0.00018 -0.00006 0.00045 0.00041 0.00051 0.00049 0.00045 0.00056 0.00045 0.00041 0.00052 -0.00006 -0.00001 0.00011 0.00002 0.00007 0.00018 -0.00010 -0.00005 0.00006 0.00037 0.00046 0.00038 0.00040 0.00049 0.00041 0.00039 0.00048 0.00040 0.00058 0.00063 0.00056 0.00054 0.00059 0.00053 0.00056 0.00061 0.00054 0.00051 0.00058 0.00055 0.00039 0.00046 0.00043 0.00047 0.00054 0.00051 0.00138 0.00139 0.00142 0.00120 0.00121 0.00124 0.00138 0.00138 0.00142 -0.00013 -0.00013 -0.00003 -0.00020 -0.00021 -0.00010 -0.00009 -0.00010 0.00001 0.00125 0.00129 0.00126 0.00123 0.00128 0.00124 0.00122 0.00127 0.00123 0.00079 0.00080 0.00079 0.00078 0.00079 0.00078 0.00071 0.00072 0.00071 -0.00078 -0.00074 -0.00073 -0.00082 -0.00079 -0.00077 -0.00077 -0.00073 -0.00071 -0.00166 -0.00123 -0.00120 -0.00180 -0.00137 -0.00134 -0.00177 -0.00134 -0.00131 0.00041 0.00041 0.00038 0.00039 0.00040 0.00036 0.00034 0.00034 0.00031 0.00031 0.00041 0.00034 0.00033 0.00042 0.00035 0.00036 0.00045 0.00038 -0.00226 -0.00278 -0.00278 -0.00329 -0.00267 -0.00319 0.00027 0.00046 0.00026 0.00021 0.00040 0.00020 0.00023 0.00042 0.00022 0.00045 0.00044 0.00044 0.00026 0.00025 0.00025 0.00047 0.00046 0.00046 2.87161 2.86993 2.65561 1.88245 2.36325 2.83316 2.87220 2.07866 2.87198 2.07934 2.93147 2.09191 2.09421 2.93066 2.09144 2.09418 2.92532 2.09598 2.09438 2.92257 2.09511 2.09695 2.92714 2.09717 2.09700 2.91786 2.09649 2.09814 2.92316 2.09839 2.09659 2.92068 2.09655 2.10004 2.91064 2.09131 2.09250 2.92076 2.09822 2.09797 2.92017 2.10031 2.09744 2.86470 2.09465 2.09285 2.92326 2.09781 2.09819 2.91762 2.09884 2.09762 2.09087 2.08978 2.09053 1.90353 2.03248 1.95253 2.12365 2.03708 2.03609 2.03310 1.95234 2.12979 2.03391 2.03331 1.97033 1.88269 1.91087 1.91576 1.91664 1.86428 1.97202 1.88489 1.90968 1.91307 1.91715 1.86365 1.99556 1.89649 1.89801 1.89436 1.91678 1.85761 1.99993 1.89552 1.90480 1.90074 1.90109 1.85643 1.98418 1.91766 1.89586 1.89846 1.90587 1.85757 1.95853 1.91369 1.91010 1.90238 1.91785 1.85860 1.99200 1.90653 1.90281 1.90722 1.89516 1.85517 1.98028 1.91823 1.90111 1.89826 1.90495 1.85694 1.96082 1.92191 1.91112 1.91276 1.90366 1.85021 1.97270 1.90717 1.90735 1.90986 1.90848 1.85455 1.98383 1.90561 1.90711 1.90254 1.90304 1.85751 1.97382 1.93888 1.94029 1.88347 1.87783 1.84347 1.97617 1.90811 1.91093 1.90403 1.90528 1.85541 1.97275 1.89831 1.90014 1.91086 1.91363 1.86499 2.12427 1.93747 2.22141 1.93695 1.94921 1.93571 1.88093 1.87820 1.87997 0.02592 -3.10799 -2.63447 0.05753 0.05791 2.74991 2.62984 0.51006 -1.51244 1.40725 -0.71253 -2.73504 -1.28537 2.87803 0.85553 2.63314 0.51414 -1.50819 1.40712 -0.71188 -2.73420 -1.28502 2.87916 0.85684 1.12009 -3.04419 -1.02896 -3.06213 -0.94323 1.07200 -1.01758 1.10132 3.11655 1.06878 -3.08504 -1.06808 -3.11141 -0.98204 1.03492 -1.06892 1.06046 3.07741 3.06414 -1.08698 0.93855 0.94406 3.07613 -1.18153 -1.08017 1.05189 3.07742 3.10095 -1.06555 0.96711 0.97442 3.09110 -1.15942 -1.04337 1.07331 3.10597 1.15977 -0.98082 -3.00122 -0.98288 -3.12347 1.13931 -3.00339 1.13921 -0.88120 3.08045 -1.06543 0.96240 0.95728 3.09459 -1.16077 -1.07331 1.06400 3.09183 3.08253 -1.07115 0.95693 -1.06044 1.06906 3.09714 0.95613 3.08563 -1.16947 -3.13545 1.01660 -1.00594 1.00717 -1.12397 3.13668 -1.01199 3.14006 1.11752 -3.09272 1.06950 -0.97804 1.04799 -1.07298 -3.12052 -0.97041 -3.09137 1.14427 -3.13390 -1.00572 1.01937 -1.00427 1.12391 -3.13419 1.02042 -3.13459 -1.10950 3.12937 -1.02711 0.99901 0.99949 3.12619 -1.13087 -1.02164 1.10507 3.13119 3.00849 -0.12489 -1.12280 2.02700 0.85886 -2.27452 3.12955 -1.02753 0.99861 1.00056 3.12667 -1.13038 -1.02013 1.10598 3.13211 1.03693 3.13616 -1.04986 -1.08211 1.01712 3.11429 -3.12289 -1.02366 1.07351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000012 0.008477 0.001500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.788236e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 4 5 20 55 20 5 6 22 7 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 14 34 35 13 36 37 15 38 39 17 40 41 16 42 43 18 44 45 20 46 47 19 48 49 21 50 51 52 53 54 1.5196 1.5187 1.4053 0.9962 1.2506 1.4993 1.5199 1.1 1.5198 1.1003 1.5513 1.107 1.1082 1.5509 1.1067 1.1082 1.5481 1.1091 1.1083 1.5466 1.1087 1.1096 1.549 1.1098 1.1097 1.5441 1.1094 1.1103 1.5469 1.1104 1.1095 1.5456 1.1094 1.1113 1.5403 1.1067 1.1073 1.5456 1.1103 1.1102 1.5453 1.1115 1.1099 1.516 1.1084 1.1075 1.5469 1.1101 1.1103 1.544 1.1107 1.11 1.1064 1.1059 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 1 1 5 5 6 1 1 4 4 7 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 14 14 34 10 10 10 13 13 36 12 12 12 15 15 38 11 11 11 17 17 40 13 13 13 16 16 42 15 15 15 18 18 44 14 14 14 20 20 46 16 16 16 19 19 48 18 18 18 21 21 50 2 2 3 19 19 19 52 52 53 2 4 4 4 4 4 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 55 6 22 6 22 22 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 15 38 39 38 39 39 17 40 41 40 41 41 16 42 43 42 43 43 18 44 45 44 45 45 20 46 47 46 47 47 19 48 49 48 49 49 21 50 51 50 51 51 3 17 17 52 53 54 53 54 54 109.0675 116.4583 111.8683 121.6779 116.7149 116.658 116.4939 111.8597 122.0306 116.531 116.4981 112.8894 107.8703 109.4896 109.7645 109.8106 106.8186 112.9867 107.9975 109.4218 109.6136 109.8352 106.7819 114.3341 108.6574 108.7512 108.5387 109.8234 106.4366 114.5791 108.5983 109.1407 108.9106 108.9266 106.3699 113.6827 109.8726 108.6221 108.773 109.203 106.4343 112.222 109.6434 109.4387 108.9961 109.8842 106.4907 114.1276 109.2388 109.0233 109.2773 108.5834 106.2966 113.4631 109.9036 108.9242 108.763 109.1462 106.3974 112.3399 110.1117 109.5086 109.5977 109.0706 106.0089 113.0243 109.2734 109.2815 109.4298 109.3481 106.2589 113.6677 109.1834 109.2667 109.0057 109.0347 106.4302 113.0955 111.1069 111.1594 107.9218 107.5756 105.6213 113.2239 109.3276 109.4905 109.0895 109.1656 106.3094 113.0288 108.7605 108.8692 109.4793 109.6437 106.8681 121.7144 111.0025 127.2812 110.9776 111.6824 110.906 107.7702 107.6142 107.7148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 55 55 6 6 22 22 1 1 1 5 5 5 22 22 22 1 1 1 4 4 4 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 14 14 46 46 47 47 16 16 16 48 48 48 49 49 49 18 18 18 50 50 50 51 51 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 3 17 7 23 7 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 14 34 35 14 34 35 14 34 35 13 36 37 13 36 37 13 36 37 17 40 41 17 40 41 17 40 41 15 38 39 15 38 39 15 38 39 16 42 43 16 42 43 16 42 43 20 46 47 20 46 47 20 46 47 18 44 45 18 44 45 18 44 45 19 48 49 19 48 49 19 48 49 2 3 2 3 2 3 21 50 51 21 50 51 21 50 51 52 53 54 52 53 54 52 53 1.5156 -178.0165 -150.9315 3.3023 3.3283 157.5622 150.6531 29.2007 -86.6862 80.6015 -40.8509 -156.7378 -73.6722 164.8754 48.9885 150.8709 29.4583 -86.419 80.6212 -40.7914 -156.6687 -73.6205 164.9669 49.0896 64.1555 -174.4452 -58.9767 -175.4701 -54.0708 61.3977 -58.3257 63.0736 178.5421 61.2032 -176.7955 -61.2289 -178.3018 -56.3006 59.2661 -61.2763 60.7249 176.2916 175.5329 -62.3127 53.7433 54.0683 176.2227 -67.7214 -61.9161 60.2383 176.2942 177.5922 -61.1311 55.3298 55.7612 177.0379 -66.5012 -59.8598 61.4169 177.8778 66.4575 -56.1891 -171.9557 -56.3032 -178.9497 65.2837 -172.076 65.2774 -50.4892 176.4251 -61.1185 55.0692 54.7775 177.2339 -66.5784 -61.5659 60.8905 177.0782 176.5711 -61.4183 54.7826 -60.8033 61.2073 177.4082 54.7417 176.7523 -67.0467 -179.6032 58.2895 -57.5947 57.7539 -64.3535 179.7624 -57.9386 179.954 64.0699 -177.1049 61.3482 -55.9692 60.1486 -61.3984 -178.7157 -55.4986 -177.0456 65.637 -179.5824 -57.6471 58.3836 -57.5628 64.3725 -179.5968 58.4464 -179.6183 -63.5875 179.2816 -58.8727 57.2198 57.2477 179.0934 -64.814 -58.556 63.2897 179.3822 172.5034 -6.9963 -64.173 116.3273 49.3621 -130.1377 179.2946 -58.8991 57.2011 57.3157 179.122 -64.7778 -58.4624 63.344 179.4441 59.3859 179.6639 -60.1774 -62.0155 58.2626 178.4212 -178.9557 -58.6777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 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0.00544 -0.01135 -0.01241 -0.02749 -0.02163 0.00965 -0.00385 -0.01163 0.02136 0.00382 0.00717 0.02832 0.00769 0.00865 -0.01597 0.06025 0.06976 0.00841 0.00116 0.01788 0.01267 0.00273 -0.00839 0.00779 -0.01057 0.00283 -0.00803 0.03331 -0.02342 -0.01243 -0.02037 0.00156 0.00187 0.00265 0.00005 -0.00110 -0.03293 0.00438 -0.02572 1.23805 -0.03069 0.22944 0.11891 -0.02719 0.10099 -0.32497 0.16278 0.12357 0.22144 0.02468 0.00773 -0.03337 -0.34802 0.20071 -0.18958 0.17015 0.14383 -0.13693 0.10728 -0.12905 0.32245 0.19077 -0.06132 -0.04686 -0.12220 -0.30662 0.05647 0.34881 -0.27599 -0.21155 0.02620 0.27748 0.23113 0.02074 -0.05001 0.04474 -0.23849 0.06259 0.16154 -0.00981 0.19710 -0.17180 0.30443 0.01942 -0.11432 0.15119 0.36249 -0.04793 -0.10344 -0.00387 0.16316 -0.04138 -0.00446 0.14650 0.03539 0.01443 0.07298 -0.15474 -0.00346 0.06168 0.12030 -0.16755 -0.25249 -0.04322 0.07594 -0.20907 0.07274 -0.00179 -0.27668 0.23067 -0.10409 -0.19895 -0.28678 -0.21343 -0.08899 0.37084 -0.01313 0.05049 -0.28370 0.11079 0.01461 0.10404 -0.04215 -0.11747 -0.22257 0.20684 0.13345 -0.20098 -0.06838 -0.07559 -0.05669 -0.02236 -0.00819 0.05775 0.00619 0.07717 0.15081 -0.00997 -0.20887 0.06853 -0.25399 0.06355 0.13724 -0.08687 0.02450 -0.19210 0.08012 0.04633 -0.18221 0.06852 -0.79889 -0.31716 -0.68230 0.34139 -0.27273 -0.74611 0.34002 0.49604 -0.51757 0.04485 0.54713 -0.69399 -0.38843 -1.19742 0.19449 -0.19969 -0.41679 -0.08293 -0.26675 -0.43851 0.26261 0.31062 0.10298 0.16185 0.01396 0.29935 0.02956 0.07982 -0.02045 -0.25028 0.02380 -0.11585 -0.03815 0.24633 0.06393 0.01066 0.05533 0.07972 0.00609 0.08104 -0.14009 0.24593 0.18226 0.04786 0.14080 0.30593 -0.07831 -0.11081 -0.27499 0.01567 -0.07435 -0.26419 -0.29106 0.22138 0.21916 -0.04286 -0.04763 -0.30270 0.07603 0.34940 -0.30616 -0.01330 0.00980 -0.01973 -0.00069 -0.03697 -0.02021 -0.01837 -0.02599 -0.01138 -0.04542 0.01571 0.01575 -0.02933 0.00995 0.02979 0.01405 -0.01400 0.00821 -0.00602 0.00105 0.00414 -0.00170 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -1.9625 0.4486 -0.8591 2.1888 -151.5949 -126.6945 -134.7416 2.6846 7.8921 2.8713 -13.9179 10.9824 2.9354 2.6846 7.8921 2.8713 -174.1028 -41.3025 -0.0540 24.5777 -4.7302 10.3610 28.8407 5.7625 -9.6339 -11.5222 -10311.1879 -3437.6421 -545.1924 379.6408 183.6287 85.6650 2.3300 -31.1278 -3.2245 -2051.0893 -1674.0315 -692.4996 34.4125 15.5095 -28.8084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,19,18,16,15,13,12,10,11,8,9,14,6,7,17,4,5,20,2,3,1/CRV:18.3,20.1/rA:55OOO1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s7;s8;s9;s10;s12;s11;s13;s15;s14;s16;s18;s2s3s17;s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3770186 0.1311974 0.1029411 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= 266 266 266 266 266 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 18915 NPrTT= 93208 LenC2= 16084 LenP2D= 48480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.59D-03 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= 265 265 265 265 265 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -930.097353841734 -930.315554702971 -0.218200861237 -930.552481008555 -0.236926305584 -928.977784288142 1.574696720413 -930.507527621794 -1.529743333651 -930.701541026568 -0.194013404774 -930.701664251829 -0.000123225262 -930.702084597530 -0.000420345701 -930.702090934016 -0.000006336486 -930.702401901699 -0.000310967684 -930.702401738100 0.000000163599 -930.702402316862 -0.000000578762 -930.702402339727 -0.000000022865 -930.702402378126 -0.000000038399 -930.702402379483 -0.000000001357 -930.702402379497 -0.000000000015 -930.702402379518 -0.000000000021 -930.702402380 17 9.272995926685e+02 -5.689779255628e+03 2.070635918123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114899. IVT= 253848 IEndB= 253848 NGot= 939524096 MDV= 187267878 LenX= 187267878 LenY= 187190153 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. -7.72108280e-01 1.76503310e-01 -3.38005006e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.066886039 -0.011174899 -0.013764361 -0.009789975 -0.003100794 -0.029453866 -0.013991780 0.001729615 0.043274901 -0.021270390 0.015977997 -0.005247056 -0.024047970 -0.000459089 0.009120803 -0.004090303 0.006328689 -0.007799732 -0.006584187 -0.015579380 0.016222592 0.009080821 0.000204316 0.004888198 0.002874511 -0.000270121 -0.006868680 -0.010173319 0.003789201 -0.005101240 -0.006779411 0.001669074 0.006517086 -0.001071606 -0.000919156 0.003764430 -0.001853979 0.006988512 0.000818967 -0.001791182 -0.002908717 -0.000195471 0.001742435 -0.006407208 -0.000730493 -0.003960804 0.003461476 0.002648294 0.000602376 0.000726828 0.004933562 0.005072372 -0.003752061 0.000053887 0.000533584 0.004163299 0.000374941 0.029231702 0.001938853 -0.015286035 -0.004739248 -0.003465401 -0.001152659 0.001741998 -0.003728062 0.013577895 -0.001886438 0.004049631 -0.014180537 0.004330706 -0.004532348 -0.004491254 0.004967660 0.006375302 0.001536202 0.006082880 0.002816060 0.002321128 0.002138292 -0.007796139 -0.002782629 -0.003114493 0.006206556 -0.003882703 -0.005575766 -0.004662747 -0.002062066 -0.001628201 -0.004977260 0.005048548 -0.002049859 0.006131451 0.004114421 0.002105435 -0.006584248 0.004425934 0.006465166 0.004562806 0.001961317 0.001879629 0.005600133 -0.006133585 0.002186047 -0.006795734 -0.004589815 -0.001065000 0.006463648 -0.005032815 -0.003457645 0.003631440 0.006989441 0.002594864 -0.003547702 -0.007389467 0.000866847 -0.007267967 0.005160282 -0.001089990 -0.003851015 0.005076352 -0.000907899 0.005147229 0.003697784 -0.000704230 0.007016963 -0.004505538 -0.002338090 0.003692286 0.007007378 0.002633460 -0.003322258 -0.007790811 0.000921083 -0.006750238 0.005032912 0.000547882 -0.004150910 -0.007680844 -0.000549221 0.002011025 -0.008261679 -0.002315150 0.003704699 0.006805171 -0.001942025 0.006314572 -0.005196959 0.003285949 -0.003975607 -0.007157585 0.002624926 -0.006105891 0.005740285 -0.001804599 0.005390780 -0.004514636 -0.007415706 -0.003861633 -0.001267609 -0.002534253 0.003342550 0.005942500 -0.010873948 0.000511590 0.005464913 0.066886039 0.009303218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -930.723008348710 -930.723034943055 -0.000026594345 -930.723034739000 0.000000204056 -930.723035040933 -0.000000301933 -930.723035069637 -0.000000028704 -930.723035074805 -0.000000005169 -930.723035074963 -0.000000000158 -930.723035074991 -0.000000000028 -930.723035075 8 9.258282076400e+02 -5.641226140850e+03 2.047261369050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114899. IVT= 253848 IEndB= 253848 NGot= 939524096 MDV= 187267878 LenX= 187267878 LenY= 187190153 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812325 -18.770869 -18.758743 -10.041321 -9.945873 -9.945430 -9.921292 -9.901833 -9.900227 -9.900145 -9.899663 -9.897982 -9.896374 -9.893013 -9.890552 -9.889436 -9.889160 -9.886895 -9.885460 -9.884726 -9.880206 -1.018503 -0.946405 -0.938627 -0.743796 -0.735968 -0.721689 -0.712637 -0.699819 -0.670063 -0.658876 -0.632645 -0.600024 -0.592469 -0.566489 -0.556261 -0.533684 -0.525392 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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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 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13274 0.85892 0.97648 0.96911 0.93786 1.04491 1.32119 0.29706 0.30840 0.46014 1.13238 0.85935 0.95397 0.89532 1.00814 1.26424 1.16948 0.21957 0.51611 0.40264 1.13254 0.85914 0.97665 0.85874 1.28297 1.01361 1.07757 0.41945 0.37667 0.24266 1.17444 0.81404 0.76177 0.53164 0.75076 0.86503 0.93823 0.09217 0.00198 0.15496 1.17444 0.81404 0.76138 0.53011 0.71839 0.89225 0.94468 0.07498 0.01487 0.15674 1.17428 0.81419 0.72449 0.64925 0.87700 0.89162 0.90163 0.11603 0.14008 0.17103 1.17428 0.81419 0.72469 0.64686 0.88073 0.89624 0.89373 0.11087 0.16358 0.15815 1.17431 0.81426 0.72371 0.62337 0.85917 0.91355 0.87864 0.08112 0.17531 0.12561 1.17431 0.81424 0.72262 0.63025 0.85053 0.92103 0.87941 0.04573 0.18819 0.14456 1.17431 0.81421 0.72278 0.63301 0.87440 0.90414 0.87262 0.09432 0.17825 0.12803 1.17429 0.81423 0.72295 0.62349 0.86045 0.91488 0.88060 0.04925 0.20151 0.13297 1.17431 0.81420 0.72190 0.63629 0.85654 0.87839 0.91513 0.05131 0.14706 0.19542 1.17431 0.81420 0.72396 0.61910 0.86268 0.87703 0.91192 0.05314 0.12728 0.20594 1.17428 0.81423 0.72230 0.62905 0.85332 0.93318 0.87586 0.04960 0.20303 0.10563 1.17430 0.81419 0.72190 0.62840 0.85917 0.87913 0.91373 0.05172 0.13906 0.19954 1.17430 0.81419 0.72241 0.63067 0.86036 0.88062 0.91380 0.04832 0.11938 0.18348 1.17424 0.81418 0.72661 0.63916 0.84366 0.93504 0.91055 0.06792 0.22789 0.14986 1.17432 0.81422 0.72452 0.61526 0.85956 0.87642 0.91328 0.05182 0.13303 0.19700 1.17431 0.81427 0.72360 0.61400 0.85584 0.87992 0.91308 0.04320 0.16086 0.18506 1.17472 0.81389 0.81126 0.24989 0.89241 0.69901 0.81691 0.11380 0.18370 0.06193 1.17426 0.81435 0.72438 0.68771 0.87262 0.90929 0.91726 0.14799 0.21444 0.23494 0.51798 0.24840 0.51819 0.25182 0.51084 0.27091 0.51189 0.28260 0.51068 0.26725 0.51203 0.27974 0.51367 0.28935 0.51583 0.28129 0.51352 0.28421 0.51346 0.28907 0.51553 0.28616 0.51417 0.28636 0.51577 0.28482 0.51325 0.29263 0.51307 0.29953 0.51412 0.28579 0.51544 0.28905 0.51386 0.30392 0.51192 0.26683 0.51242 0.27830 0.51344 0.29743 0.51336 0.29724 0.51333 0.30968 0.51318 0.28572 0.50564 0.24187 0.50593 0.24523 0.51331 0.29693 0.51352 0.30038 0.51423 0.29881 0.51329 0.28069 0.51083 0.27906 0.51145 0.27638 0.51071 0.27649 0.47263 0.14838 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.306795 -0.421211 -0.240029 -0.085028 -0.081874 -0.459601 -0.463322 -0.369043 -0.370869 -0.396071 -0.374621 -0.390546 -0.369559 -0.360476 -0.381134 -0.347533 -0.489102 -0.359419 -0.364147 0.182479 -0.697249 0.233616 0.229990 0.218246 0.205510 0.222066 0.208225 0.196980 0.202876 0.202273 0.197473 0.198307 0.199471 0.199406 0.194116 0.187402 0.200081 0.195506 0.182217 0.221245 0.209278 0.189133 0.189395 0.176989 0.201097 0.252485 0.248846 0.189763 0.186102 0.186957 0.206022 0.210110 0.212171 0.212801 0.378994 0.00000 -8.17904194e-01 2.67506571e-01 -3.06823066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0789 0.6799 -0.7799 2.3221 -157.3401 -127.3988 -134.4544 1.2786 7.1389 2.6825 -17.6090 12.3323 5.2767 1.2786 7.1389 2.6825 -215.5440 -39.6565 6.2356 28.6446 9.8430 6.5854 26.7523 2.8920 -8.3536 -12.4060 -11243.0362 -3333.3090 -552.6116 459.8962 177.9956 171.3939 3.2421 -49.8350 -13.7524 -2167.7150 -1764.7260 -666.3850 29.6560 13.9709 13.9614 0 -930.7230351 9.538E-9 1.161E-5 -13.0918524,9.1687796,3.9230728,0.95061,5.3076113,1.9943366 C01 [X(C18H34O3)] -0.8179042 0.2675066 -0.3068231 @ 0.000013352 0.000005082 -0.000007444 -0.000021057 0.000004846 0.000008360 0.000008374 -0.000006549 0.000004283 0.000001288 0.000007724 0.000029153 -0.000026169 -0.000004849 -0.000041865 -0.000014123 -0.000015792 -0.000022009 -0.000010220 0.000021353 0.000009958 0.000006439 0.000017423 0.000014924 0.000033157 -0.000018691 -0.000010568 0.000009725 0.000001871 -0.000040248 0.000001744 -0.000003811 0.000006032 -0.000008813 -0.000031015 0.000012965 0.000014953 0.000019925 -0.000001368 0.000003707 -0.000016699 -0.000014758 0.000000885 -0.000004476 0.000000577 0.000009904 0.000013474 -0.000002491 -0.000037568 0.000006151 0.000027606 -0.000014932 -0.000011938 0.000014173 -0.000008669 0.000023237 -0.000007903 0.000024029 0.000002248 0.000000342 0.000014552 -0.000004503 0.000011361 -0.000006867 -0.000003034 -0.000017929 -0.000001078 0.000003348 0.000006069 -0.000001405 0.000006525 -0.000006816 0.000005772 -0.000008178 -0.000011504 -0.000000714 -0.000005884 -0.000003045 0.000013953 0.000013993 -0.000004731 -0.000012560 -0.000004865 -0.000006822 -0.000000758 -0.000003578 -0.000006295 -0.000008819 0.000008061 -0.000000648 0.000001914 0.000004693 0.000000103 0.000000284 0.000009373 -0.000006878 -0.000006328 0.000002037 -0.000004086 0.000002118 -0.000002335 0.000000121 -0.000004775 0.000008512 0.000002477 -0.000001673 0.000006811 -0.000005820 0.000000149 0.000004172 -0.000007173 -0.000002526 -0.000010077 0.000001344 -0.000002620 0.000008386 -0.000004056 -0.000004032 0.000007679 0.000008392 0.000012839 0.000008740 -0.000004539 -0.000003321 0.000000410 0.000002842 -0.000000623 -0.000005554 -0.000004590 0.000001238 -0.000002627 0.000010953 -0.000000443 -0.000000832 -0.000000468 0.000011334 -0.000007337 0.000005075 0.000001123 -0.000001922 0.000006009 0.000005575 0.000001966 0.000000116 -0.000001007 -0.000003310 0.000006084 -0.000000815 -0.000013261 0.000030335 -0.000000075 -0.000004457 -0.000012089 -0.000006926 -0.000008987 0.000010421 0.000001506 -0.000000441 0.000014965 -0.000002581 0.000001348 0.000004298 0.000011581 -0.000014390 0.000006806 264.19079999999985 AuxInfo=1/0/N:21,19,18,16,15,13,12,10,11,8,9,14,6,7,17,4,5,20,2,3,1/CRV:18.3,20.1/rA:55OOO1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s7;s8;s9;s10;s12;s11;s13;s15;s14;s16;s18;s2s3s17;s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000015867 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C18H34O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,19,18,16,15,13,12,10,11,8,9,14,6,7,17,4,5,20,2,3,1/CRV:18.3,20.1/rA:55OOO1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s7;s8;s9;s10;s12;s11;s13;s15;s14;s16;s18;s2s3s17;s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12631.inp" -scrdir="/scratch/" chk=000015867-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 000015867 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000034 0.057795 0.023298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.071956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1737.4135447113 278 640 278 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C18H34O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,19,18,16,15,13,12,10,11,8,9,14,6,7,17,4,5,20,2,3,1/CRV:18.3,20.1/rA:55OOO1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s7;s8;s9;s10;s12;s11;s13;s15;s14;s16;s18;s2s3s17;s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3770186 0.1311974 0.1029411 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= 18915 NPrTT= 93208 LenC2= 16084 LenP2D= 48480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.59D-03 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= 261 263 264 264 264 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -930.157361620386 -930.358017914024 -0.200656293638 -930.546006407332 -0.187988493308 -928.784918446695 1.761087960637 -930.508154260465 -1.723235813770 -930.721755584328 -0.213601323862 -930.721643911132 0.000111673196 -930.722623752738 -0.000979841606 -930.722643066791 -0.000019314053 -930.723023384713 -0.000380317922 -930.723022350712 0.000001034001 -930.723023887336 -0.000001536624 -930.723023877481 0.000000009855 -930.723023936828 -0.000000059347 -930.723023940947 -0.000000004119 -930.723023941237 -0.000000000291 -930.723023941249 -0.000000000012 -930.723023941 17 9.258282497324e+02 -5.641226266866e+03 2.047261448481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115371. IVT= 254320 IEndB= 254320 NGot= 939524096 MDV= 187267406 LenX= 187267406 LenY= 187189681 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762876900. 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 1.85D+02 3.68D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 8.63D+01 2.41D+00. 165 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.61D-01 4.65D-02. 165 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 8.81D-05 8.09D-04. 64 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 4.28D-09 6.59D-06. 3 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 2.55D-13 5.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 727 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.271 -0.880 195.427 -0.013 -0.352 165.688 321.576 0.526 304.329 -3.793 -3.291 321.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6103.300S 2017-04-21T22:01:12.000+02:00 -18.81233 -18.77087 -18.75874 -10.04132 -9.94586 -9.94542 -9.92130 -9.90184 -9.90023 -9.90014 -9.89966 -9.89798 -9.89637 -9.89301 -9.89055 -9.88944 -9.88916 -9.88690 -9.88546 -9.88472 -9.88020 -1.01850 -0.94640 -0.93863 -0.74380 -0.73597 -0.72169 -0.71264 -0.69982 -0.67006 -0.65888 -0.63264 -0.60002 -0.59247 -0.56649 -0.55626 -0.53368 -0.52539 -0.51988 -0.51207 -0.51000 -0.49800 -0.44734 -0.44401 -0.43016 -0.42695 -0.41871 -0.41516 -0.41215 -0.40564 -0.39407 -0.38526 -0.38074 -0.37551 -0.37256 -0.36499 -0.36172 -0.35673 -0.35040 -0.34078 -0.34009 -0.33236 -0.32904 -0.32180 -0.31846 -0.31201 -0.30747 -0.30235 -0.29926 -0.29576 -0.29177 -0.28922 -0.28517 -0.28105 -0.28010 -0.27966 -0.27468 -0.27011 -0.26948 -0.25843 -0.24926 -0.23645 -0.20235 -0.05466 0.02567 0.03093 0.04570 0.05073 0.07284 0.07662 0.08748 0.09103 0.09413 0.09785 0.10164 0.10466 0.10707 0.11867 0.12347 0.12751 0.13292 0.13469 0.13807 0.13994 0.14543 0.14830 0.15200 0.15450 0.15494 0.15947 0.16595 0.16937 0.17466 0.17854 0.17969 0.18077 0.18253 0.18759 0.18987 0.19202 0.19508 0.19794 0.19977 0.20558 0.20810 0.21139 0.21712 0.22000 0.22236 0.22350 0.23223 0.23824 0.23942 0.24728 0.25643 0.25717 0.26221 0.26929 0.27136 0.27676 0.28102 0.28213 0.28829 0.29872 0.30753 0.31159 0.31374 0.32136 0.32213 0.32610 0.32724 0.33185 0.34465 0.34899 0.35394 0.35734 0.35979 0.36899 0.37608 0.38461 0.38722 0.39863 0.40363 0.41062 0.41165 0.41950 0.42862 0.43615 0.44530 0.45083 0.45525 0.45789 0.47118 0.47946 0.48282 0.49337 0.49418 0.50256 0.50793 0.51151 0.52451 0.52861 0.54465 0.54990 0.55735 0.56692 0.57971 0.59305 0.60758 0.61286 0.62605 0.64011 0.66433 0.70352 0.72255 0.76081 0.76587 0.78199 0.79158 0.81291 0.83610 0.83842 0.86328 0.86976 0.87595 0.88205 0.89167 0.89667 0.91600 0.92049 0.93998 0.95273 0.95894 0.96387 0.97647 0.98671 0.99684 1.01450 1.02548 1.03037 1.03716 1.04800 1.06270 1.06723 1.07672 1.08576 1.09044 1.10504 1.11069 1.11368 1.12681 1.13494 1.14289 1.15991 1.16601 1.17527 1.18621 1.19318 1.20074 1.21240 1.22983 1.23954 1.24405 1.26942 1.28069 1.30805 1.31813 1.33958 1.37975 1.39825 1.40981 1.44988 1.49205 1.58151 1.64366 1.69878 1.71140 22.38479 22.42759 22.48717 22.52513 22.54090 22.56951 22.58681 22.61211 22.63289 22.64972 22.65503 22.66282 22.66884 22.67335 22.67668 22.68120 22.69351 22.71153 41.47191 41.53357 41.53615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.306802 -0.421198 -0.240033 -0.084982 -0.081788 -0.459663 -0.463312 -0.369026 -0.370918 -0.395978 -0.374521 -0.390603 -0.369576 -0.360538 -0.381115 -0.347502 -0.489092 -0.359399 -0.364151 0.182449 -0.697257 0.233585 0.229929 0.218251 0.205518 0.222066 0.208220 0.196980 0.202863 0.202275 0.197484 0.198285 0.199460 0.199379 0.194100 0.187412 0.200092 0.195513 0.182221 0.221256 0.209290 0.189125 0.189394 0.176981 0.201070 0.252499 0.248849 0.189760 0.186094 0.186964 0.206018 0.210110 0.212173 0.212802 0.378992 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 O O O C C C C C C C C C C C C C C C C C C -0.306802 -0.042207 -0.240033 0.148603 0.148141 -0.035893 -0.033027 0.030816 0.028840 0.001766 0.018958 -0.003098 0.008158 0.070009 -0.002596 0.030548 0.012256 0.016455 0.028830 0.182449 -0.062173 0.00000 8.30439940e-01 2.31435407e-01 3.02756808e-01 2.44271431e+02 -8.79557402e-01 1.95426912e+02 -1.32534558e-02 -3.52344952e-01 1.65687657e+02 -4.3778 -0.0005 0.0003 0.0006 7.8288 11.6702 20.8002 23.5328 36.9090 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7079 23.4421 36.8989 43.4941 45.7150 51.3954 55.9494 63.1743 75.1543 88.6258 91.5672 98.0160 107.8569 120.5063 127.9551 135.7180 147.5151 149.4074 167.8407 203.5995 208.7476 232.4825 243.4092 266.2310 281.7461 315.8228 320.6957 348.8664 378.7192 427.4062 454.0835 460.1009 467.4627 498.3747 521.9768 546.2744 589.9656 631.4696 707.1270 721.5973 726.7897 732.1145 746.2675 756.9337 778.6241 792.3291 811.1630 840.7351 846.9615 855.9408 874.8049 887.5589 903.2760 916.4917 937.3664 950.1962 984.4400 999.7634 1012.7298 1020.6682 1023.6122 1029.8723 1044.7206 1057.1096 1066.0604 1072.2595 1078.6463 1079.6391 1086.2770 1095.6116 1100.7228 1110.1370 1116.2958 1127.9089 1129.8071 1145.5300 1174.2599 1191.8208 1207.6728 1222.1966 1225.5581 1231.6035 1241.4806 1245.4223 1246.7096 1266.1517 1270.7523 1275.1403 1282.3231 1285.8676 1288.8754 1292.8372 1293.5843 1294.1658 1308.0899 1315.7501 1318.0009 1323.1880 1332.4971 1342.9235 1344.3805 1353.0220 1355.2050 1362.7340 1365.4785 1374.6656 1390.1071 1438.2508 1441.9319 1456.7655 1459.1248 1461.8931 1464.7462 1465.9666 1467.4020 1467.9561 1472.4254 1472.9125 1475.9004 1476.9150 1478.7916 1482.3104 1485.5385 1491.9702 1665.2637 2945.3717 2947.9508 2949.7423 2953.1114 2955.9760 2956.9704 2959.7441 2963.3253 2966.8477 2969.4444 2972.2925 2982.6508 2983.1090 2983.9647 2985.8381 2988.4454 2995.1928 2997.2902 2998.6644 3002.2397 3012.0230 3025.3347 3026.8269 3032.6417 3033.9185 3039.6475 3043.9270 3045.5464 3061.4486 3068.7728 3069.3700 3072.0372 3082.1262 3509.1249 4.5072 4.9237 8.5280 3.7131 5.2324 2.9676 2.6815 2.4935 2.5330 2.3373 1.9105 2.9248 2.5830 2.6666 2.6686 2.4597 2.2196 2.2574 2.5714 2.4906 3.6352 1.1439 2.6954 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