Gaussian 09 GINC-KIMIK2133 CBGUSER 000094792 EM64L-G09RevD.01 21-Jun-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 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,14,12,10,8,6,4,5,7,9,11,13,16,17,18,19,15,3,2,1/E:(14,15)(16,17)/CRV:18.3,20.1/rA:56OO1NCCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s3;s3;s1s16;s1s17;s14;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16998.inp" -scrdir="/scratch/" chk=000094792.chk nprocshared=8 mem=31GB #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 000094792 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 18 19 15 15 16 17 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 20 42 43 18 44 45 19 46 47 48 49 50 51 21 52 53 54 55 56 1.4301 1.4299 1.2336 1.3931 1.4667 1.4629 1.5319 1.5304 1.097 1.0969 1.5323 1.0975 1.0973 1.5305 1.0965 1.0965 1.5305 1.097 1.097 1.5315 1.0971 1.097 1.5325 1.0964 1.0966 1.5326 1.0974 1.0972 1.5254 1.0976 1.0977 1.5317 1.0973 1.0975 1.5078 1.0956 1.0955 1.5287 1.097 1.0971 1.5235 1.0909 1.0965 1.522 1.0964 1.0941 1.0965 1.0944 1.0965 1.0944 1.5211 1.096 1.0961 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 18 15 15 16 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 20 20 42 2 2 3 3 3 3 18 18 44 3 3 3 19 19 46 1 1 1 16 16 48 1 1 1 17 17 50 14 14 14 21 21 52 20 20 20 54 54 55 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 20 20 20 21 21 21 21 21 21 19 16 17 17 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 20 42 43 42 43 43 3 13 13 18 44 45 44 45 45 19 46 47 46 47 47 16 48 49 48 49 49 17 50 51 50 51 51 21 52 53 52 53 53 54 55 56 55 56 56 111.0405 125.4692 120.0371 114.2385 113.5474 108.7896 108.8746 109.3958 109.2736 106.7343 115.9147 108.421 108.6982 108.6021 108.4988 106.2912 111.0876 109.6634 109.5533 109.6741 109.56 107.2204 113.5648 108.7761 108.8985 109.198 109.4398 106.737 113.4497 109.4124 109.2707 108.7913 108.9486 106.7494 111.1775 109.6264 109.5036 109.6428 109.5786 107.2268 115.8 108.51 108.8569 108.4153 108.5344 106.3197 112.4757 109.1125 109.0292 109.7498 109.6295 106.6716 115.8074 108.6647 108.2692 108.8478 108.536 106.3087 110.9584 109.5104 109.3012 108.9533 108.9328 109.1574 113.3932 108.9201 108.8717 109.5325 109.1694 106.7372 124.1218 119.3837 116.4941 110.2476 112.448 106.2382 109.8566 110.0634 107.8896 110.3996 106.4672 111.1503 110.2028 110.4364 108.0828 110.4127 109.2228 107.8726 111.323 110.0747 107.835 110.1985 109.2479 107.9157 111.4146 110.1129 107.8554 111.3333 109.8309 109.7747 109.2402 109.2988 107.2709 110.2405 111.0043 111.0067 108.0803 108.0794 108.3237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 19 19 19 18 18 18 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 40 40 41 41 12 12 12 42 42 42 43 43 43 3 3 3 44 44 44 45 45 45 3 3 3 46 46 46 47 47 47 14 14 14 52 52 52 53 53 53 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 19 19 19 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 16 48 49 17 50 51 2 13 2 13 18 44 45 18 44 45 19 46 47 19 46 47 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 20 42 43 20 42 43 20 42 43 2 3 2 3 2 3 21 52 53 21 52 53 21 52 53 1 48 49 1 48 49 1 48 49 1 50 51 1 50 51 1 50 51 54 55 56 54 55 56 54 55 56 61.5557 -61.1729 -178.125 -61.686 61.034 178.0479 -173.8512 6.3688 0.0002 -179.7798 -135.7216 -12.7571 105.0507 50.1147 173.0793 -69.1129 135.0639 -105.3232 12.1545 -50.4257 69.1872 -173.3351 -178.874 58.7385 -56.4038 59.0585 -63.329 -178.4713 -56.9014 -179.2889 65.5688 -179.0061 59.5964 -57.8251 -57.2756 -178.6731 63.9054 59.2433 -62.1542 -179.5757 -177.3576 -55.5417 60.4271 -55.0658 66.7501 -177.2811 60.067 -178.1171 -62.1483 178.9528 57.2748 -59.2701 -59.6559 178.6661 62.1212 57.7757 -63.9023 179.5528 179.5003 -59.1076 58.2709 57.9194 179.3116 -63.31 -58.5848 62.8073 -179.8143 178.9714 56.84 -58.4675 -59.0044 178.8642 63.5567 57.0148 -65.1167 179.5759 -178.7429 59.2253 -56.9226 59.8745 -62.1572 -178.3051 -57.5575 -179.5892 64.2628 -177.1348 60.0374 -55.0277 -54.953 -177.7808 67.1541 60.1338 -62.694 -177.7591 179.2674 -60.4204 59.1163 -59.0628 61.2495 -179.2139 57.7886 178.1009 -62.3625 176.7046 -61.0619 54.9712 -60.5642 61.6693 177.7025 54.7394 176.9729 -66.994 0.2072 179.9982 -120.4352 59.3558 120.5772 -59.6318 -179.7207 -58.5951 59.1177 58.3867 179.5124 -62.7749 -58.1539 62.9718 -179.3154 -54.3405 67.1519 -173.3299 -178.8077 -57.3153 62.2029 62.5331 -175.9745 -56.4562 54.8295 -66.6096 173.7626 -62.5002 176.0607 56.4329 178.1545 56.7154 -62.9124 -179.9633 -60.2346 60.3076 58.5663 178.2949 -61.1628 -58.524 61.2047 -178.2531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 329 336 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 94941 LenC2= 12431 LenP2D= 38094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.08D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 329 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00296 0.00338 0.00339 0.00344 0.00347 0.00354 0.00363 0.00366 0.00379 0.00392 0.00407 0.00486 0.00740 0.00787 0.01128 0.01642 0.01758 0.03386 0.03434 0.03438 0.03439 0.03444 0.03447 0.03452 0.03453 0.03475 0.03493 0.03541 0.03548 0.03615 0.04166 0.04441 0.04742 0.04793 0.04794 0.04800 0.04803 0.04805 0.04808 0.04811 0.04815 0.04837 0.04867 0.04970 0.05155 0.05452 0.05532 0.05601 0.05617 0.05790 0.06260 0.06386 0.08279 0.08390 0.08439 0.08449 0.08456 0.08459 0.08459 0.08461 0.08465 0.08468 0.08500 0.08960 0.08986 0.09133 0.09234 0.09439 0.10960 0.11202 0.11663 0.12189 0.12246 0.12275 0.12292 0.12295 0.12297 0.12298 0.12300 0.12302 0.12310 0.12332 0.12943 0.13199 0.16001 0.16004 0.16037 0.16757 0.17052 0.21410 0.21547 0.21893 0.21905 0.21908 0.21909 0.21910 0.21917 0.21939 0.22002 0.22263 0.22763 0.22990 0.24958 0.26976 0.27565 0.28851 0.29028 0.29198 0.29229 0.29275 0.29279 0.29371 0.29375 0.29388 0.29516 0.29677 0.30000 0.30465 0.30585 0.33503 0.33834 0.33916 0.33958 0.33964 0.33975 0.33978 0.33983 0.33989 0.34004 0.34007 0.34010 0.34015 0.34016 0.34019 0.34019 0.34031 0.34039 0.34062 0.34078 0.34081 0.34082 0.34086 0.34108 0.34115 0.34126 0.34180 0.34184 0.34258 0.34267 0.34276 0.34300 0.34311 0.34342 0.34834 0.35392 0.36055 0.36738 0.39796 0.40271 0.47647 0.86309 RFO step: Lambda=-3.39025488D-08. 1 2 0.00110998 0.00000086 0.00000132 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.77752 2.79273 2.40371 2.63886 2.79067 2.79820 2.92037 2.92032 2.09805 2.09799 2.91999 2.09854 2.09831 2.92049 2.09820 2.09834 2.92044 2.09761 2.09742 2.92033 2.09815 2.09813 2.91861 2.09928 2.09945 2.92065 2.09821 2.09830 2.91338 2.08932 2.09124 2.92042 2.09826 2.09827 2.90584 2.09836 2.09623 2.92157 2.09833 2.09828 2.92088 2.08074 2.09726 2.90746 2.09547 2.08434 2.10213 2.08389 2.09988 2.08254 2.91807 2.09633 2.09630 2.08948 2.09109 2.09106 1.92059 2.20654 2.09153 1.98502 1.97854 1.90591 1.90763 1.90678 1.90735 1.85346 1.97819 1.90567 1.90706 1.90749 1.90748 1.85382 1.97883 1.90714 1.90685 1.90700 1.90615 1.85369 1.97832 1.90762 1.90826 1.90524 1.90706 1.85316 1.97852 1.90624 1.90733 1.90684 1.90725 1.85350 1.97104 1.90509 1.90301 1.91091 1.91565 1.85447 1.97900 1.90710 1.90683 1.90679 1.90648 1.85344 1.95976 1.92368 1.92007 1.90540 1.90561 1.84574 1.97870 1.90657 1.90709 1.90680 1.90705 1.85346 1.96130 1.91028 1.91310 1.90642 1.91655 1.85302 1.97869 1.90818 1.90818 1.90569 1.90548 1.85344 2.10839 2.12739 2.04740 1.91688 1.93223 1.90844 1.91541 1.90046 1.88994 1.91758 1.90685 1.87836 1.91090 1.94781 1.90171 1.94105 1.91805 1.84193 1.91325 1.93619 1.91227 1.93794 1.91316 1.83760 1.91875 1.94144 1.91337 1.97194 1.90457 1.90475 1.91251 1.91232 1.85400 1.94767 1.93639 1.93633 1.88155 1.88156 1.87755 1.02775 -1.09406 3.12877 -1.03187 1.09153 -3.13486 3.13248 -0.00561 -0.02511 3.12000 -2.22228 -0.10434 1.97650 0.93446 3.05241 -1.14994 2.21509 -1.97145 0.09098 -0.94056 1.15609 -3.06467 -3.13378 1.01866 -1.00203 1.01915 -1.11160 -3.13228 -1.00154 -3.13229 1.13021 -3.12620 1.02536 -0.99587 -0.99643 -3.12806 1.13390 1.02460 -1.10703 -3.12826 -3.11546 -0.98609 1.03555 -0.98573 1.14364 -3.11790 1.03621 -3.11761 -1.09597 -3.13933 1.01331 -1.00745 -1.00762 -3.13816 1.12426 1.01314 -1.11740 -3.13817 -3.12097 -0.99111 1.02778 1.03152 -3.12180 -1.10291 -0.98813 1.14173 -3.12256 -3.13394 1.01781 -1.00309 -1.00373 -3.13517 1.12712 1.01733 -1.11411 -3.13500 -3.10442 1.05037 -0.97831 1.05218 -1.07622 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-0.00060 -0.00067 -0.00061 -0.00063 -0.00057 -0.00013 -0.00013 -0.00016 -0.00013 -0.00013 -0.00016 -0.00013 -0.00012 -0.00016 0.00015 0.00006 0.00014 0.00020 0.00011 0.00019 0.00012 0.00003 0.00011 -0.00020 -0.00029 -0.00011 -0.00025 -0.00035 -0.00016 -0.00032 -0.00041 -0.00023 -0.00004 -0.00002 -0.00005 -0.00005 -0.00003 -0.00005 -0.00002 0.00000 -0.00003 2.77747 2.79243 2.40372 2.63881 2.79063 2.79822 2.92038 2.92030 2.09805 2.09798 2.92001 2.09853 2.09829 2.92046 2.09820 2.09835 2.92043 2.09760 2.09741 2.92034 2.09815 2.09812 2.91858 2.09928 2.09945 2.92066 2.09819 2.09829 2.91335 2.08932 2.09123 2.92043 2.09824 2.09825 2.90581 2.09835 2.09624 2.92153 2.09833 2.09828 2.92095 2.08074 2.09723 2.90754 2.09543 2.08435 2.10211 2.08387 2.09988 2.08255 2.91804 2.09633 2.09630 2.08946 2.09109 2.09106 1.92081 2.20651 2.09150 1.98508 1.97861 1.90589 1.90757 1.90680 1.90735 1.85344 1.97812 1.90568 1.90705 1.90753 1.90749 1.85385 1.97886 1.90715 1.90686 1.90698 1.90617 1.85365 1.97842 1.90759 1.90822 1.90525 1.90702 1.85315 1.97854 1.90627 1.90731 1.90685 1.90722 1.85348 1.97104 1.90506 1.90301 1.91094 1.91567 1.85443 1.97901 1.90709 1.90685 1.90676 1.90648 1.85347 1.95984 1.92363 1.92017 1.90534 1.90560 1.84568 1.97869 1.90658 1.90706 1.90684 1.90702 1.85348 1.96126 1.91034 1.91310 1.90637 1.91663 1.85297 1.97871 1.90816 1.90817 1.90569 1.90548 1.85344 2.10831 2.12736 2.04751 1.91684 1.93225 1.90839 1.91533 1.90055 1.89000 1.91749 1.90690 1.87838 1.91098 1.94769 1.90178 1.94108 1.91802 1.84191 1.91315 1.93621 1.91237 1.93808 1.91328 1.83766 1.91853 1.94133 1.91340 1.97195 1.90457 1.90475 1.91251 1.91234 1.85397 1.94767 1.93639 1.93632 1.88157 1.88157 1.87753 1.02745 -1.09423 3.12850 -1.03157 1.09171 -3.13454 3.13261 -0.00553 -0.02537 3.11968 -2.22252 -0.10470 1.97620 0.93460 3.05242 -1.14986 2.21539 -1.97107 0.09147 -0.94060 1.15612 -3.06453 -3.13330 1.01913 -1.00159 1.01958 -1.11118 -3.13190 -1.00105 -3.13181 1.13065 -3.12606 1.02550 -0.99568 -0.99625 -3.12788 1.13413 1.02476 -1.10686 -3.12805 -3.11516 -0.98573 1.03586 -0.98542 1.14400 -3.11759 1.03657 -3.11719 -1.09560 -3.13904 1.01355 -1.00720 -1.00731 -3.13792 1.12453 1.01339 -1.11721 -3.13796 -3.12055 -0.99066 1.02817 1.03191 -3.12139 -1.10256 -0.98771 1.14218 -3.12218 -3.13414 1.01765 -1.00328 -1.00386 -3.13526 1.12700 1.01716 -1.11424 -3.13517 -3.10505 1.04979 -0.97884 1.05155 -1.07679 -3.10542 -0.97770 -3.10604 1.14852 -3.14117 1.01110 -1.00967 -1.00959 -3.14050 1.12191 1.01095 -1.11996 -3.14074 -3.07866 -0.95743 1.06825 -0.93994 1.18129 -3.07621 1.07002 -3.09192 -1.06625 -3.14043 -1.00982 1.01241 -1.00966 1.12095 -3.14001 1.01124 -3.14133 -1.11910 0.08916 -3.05593 -2.03434 1.10375 2.22343 -0.92166 3.14102 -1.01002 1.00895 1.00903 3.14118 -1.12303 -1.01032 1.12182 3.14080 -0.96739 1.15713 -3.01179 -3.09534 -0.97081 1.14344 1.12186 -3.03680 -0.92255 0.97264 -1.14757 3.01309 -1.12161 3.04137 0.91885 3.05461 0.93440 -1.18811 3.13957 -1.04499 1.04099 1.01188 3.11051 -1.08670 -1.01581 1.08281 -3.11439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000007 0.004904 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.308289e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 18 19 15 15 16 17 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 20 42 43 18 44 45 19 46 47 48 49 50 51 21 52 53 54 55 56 1.4698 1.4779 1.272 1.3964 1.4768 1.4807 1.5454 1.5454 1.1102 1.1102 1.5452 1.1105 1.1104 1.5455 1.1103 1.1104 1.5454 1.11 1.1099 1.5454 1.1103 1.1103 1.5445 1.1109 1.111 1.5455 1.1103 1.1104 1.5417 1.1056 1.1066 1.5454 1.1104 1.1104 1.5377 1.1104 1.1093 1.546 1.1104 1.1104 1.5457 1.1011 1.1098 1.5386 1.1089 1.103 1.1124 1.1027 1.1112 1.102 1.5442 1.1093 1.1093 1.1057 1.1066 1.1065 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 18 15 15 16 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 20 20 42 2 2 3 3 3 3 18 18 44 3 3 3 19 19 46 1 1 1 16 16 48 1 1 1 17 17 50 14 14 14 21 21 52 20 20 20 54 54 55 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 20 20 20 21 21 21 21 21 21 19 16 17 17 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 20 42 43 42 43 43 3 13 13 18 44 45 44 45 45 19 46 47 46 47 47 16 48 49 48 49 49 17 50 51 50 51 51 21 52 53 52 53 53 54 55 56 55 56 56 110.0417 126.4252 119.8359 113.7333 113.362 109.2005 109.299 109.2507 109.2832 106.1954 113.342 109.1868 109.2667 109.2912 109.2905 106.2163 113.3788 109.2713 109.2545 109.2631 109.2146 106.2084 113.3496 109.2986 109.3352 109.1623 109.2664 106.1783 113.3607 109.2193 109.2819 109.2537 109.2775 106.1979 112.9322 109.1535 109.0343 109.487 109.7587 106.2533 113.3885 109.2686 109.2533 109.2509 109.2335 106.1943 112.2861 110.2188 110.0119 109.1712 109.1833 105.7532 113.3711 109.2385 109.268 109.2516 109.2657 106.1952 112.374 109.4511 109.6127 109.2299 109.8102 106.1703 113.3709 109.3305 109.3306 109.1878 109.1758 106.1944 120.8019 121.8906 117.3072 109.8289 110.7085 109.3455 109.745 108.8884 108.2853 109.8693 109.2547 107.622 109.4863 111.6012 108.9602 111.2142 109.896 105.5346 109.6211 110.9354 109.565 111.0358 109.616 105.2867 109.9365 111.2365 109.6279 112.9836 109.1237 109.1342 109.5787 109.5679 106.2266 111.5934 110.9472 110.9437 107.8048 107.8052 107.5756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 19 19 19 18 18 18 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 40 40 41 41 12 12 12 42 42 42 43 43 43 3 3 3 44 44 44 45 45 45 3 3 3 46 46 46 47 47 47 14 14 14 52 52 52 53 53 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 18 18 18 19 19 19 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 16 48 49 17 50 51 2 13 2 13 18 44 45 18 44 45 19 46 47 19 46 47 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 20 42 43 20 42 43 20 42 43 2 3 2 3 2 3 21 52 53 21 52 53 21 52 53 1 48 49 1 48 49 1 48 49 1 50 51 1 50 51 1 50 51 54 55 56 54 55 56 54 55 58.8859 -62.685 179.2651 -59.1215 62.5398 -179.6142 179.4777 -0.3212 -1.4385 178.7626 -127.3274 -5.9782 113.2452 53.5408 174.89 -65.8866 126.9152 -112.9557 5.2126 -53.8901 66.239 -175.5927 -179.5523 58.3647 -57.412 58.3932 -63.6898 -179.4665 -57.3841 -179.4671 64.7562 -179.1178 58.7486 -57.0589 -57.0913 -179.2249 64.9676 58.7052 -63.4284 -179.2359 -178.5027 -56.4989 59.3328 -56.478 65.5258 -178.6424 59.3702 -178.626 -62.7943 -179.8702 58.0586 -57.7228 -57.7321 -179.8033 64.4154 58.0486 -64.0225 -179.8039 -178.8184 -56.7863 58.8877 59.1018 -178.8661 -63.1921 -56.6157 65.4164 -178.9096 -179.5616 58.316 -57.4726 -57.5096 -179.632 64.5794 58.2885 -63.834 -179.6225 -177.8699 60.1817 -56.0531 60.2856 -61.6628 -177.8976 -55.9827 -177.9311 65.8341 -179.9647 57.9457 -57.8353 -57.8324 -179.922 64.297 57.9353 -64.1543 -179.9354 -176.3171 -54.7764 61.2881 -53.7743 67.7664 -176.169 61.3949 -177.0644 -60.9998 -179.9259 -57.8514 58.015 -57.8435 64.2309 -179.9026 57.9435 -179.982 -64.1156 5.1459 -175.0575 -116.521 63.2755 127.4288 -52.7746 179.9747 -57.8626 57.8182 57.8208 179.9835 -64.3357 -57.88 64.2827 179.9635 -55.4358 66.2953 -172.5711 -177.3612 -55.6301 65.5035 64.2709 -173.998 -52.8644 55.7396 -65.7342 172.6441 -64.2487 174.2775 52.6557 175.0345 53.5608 -68.061 179.8865 -59.8723 59.6472 57.9792 178.2203 -62.2601 -58.2004 62.0407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 56 H 1S 2S 1 -0.0098 2.7822 0.1136 2.7845 -140.1628 -137.7523 -128.7471 8.8015 -0.5617 -0.0826 -4.6087 -2.1982 6.8069 8.8015 -0.5617 -0.0826 51.2008 16.7025 1.1063 37.6706 -38.6896 -10.6265 44.6928 -2.1735 1.1586 3.8275 -36719.7693 -817.9999 -286.2866 -523.4453 -139.8400 141.5050 -4.3472 -1.7675 -1.1204 -5910.3689 -5625.2795 -173.3332 26.9606 6.2610 -1.3421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:21,20,14,12,10,8,6,4,5,7,9,11,13,16,17,18,19,15,3,2,1/E:(14,15)(16,17)/CRV:18.3,20.1/rA:56OO1NCCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s3;s3;s1s16;s1s17;s14;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6748849 0.0389735 0.0383776 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= 243 244 244 246 246 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 94941 LenC2= 12333 LenP2D= 37766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.12D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 238 240 241 243 243 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -910.297154835046 -910.357694292074 -0.060539457028 -910.689796208395 -0.332101916322 -909.268956811995 1.420839396400 -910.715203415025 -1.446246603030 -910.867903934162 -0.152700519137 -910.868872815335 -0.000968881172 -910.869349641783 -0.000476826448 -910.869372312935 -0.000022671152 -910.869449356521 -0.000077043585 -910.869448296449 0.000001060072 -910.869449854852 -0.000001558402 -910.869449895792 -0.000000040940 -910.869449937712 -0.000000041920 -910.869449940859 -0.000000003147 -910.869449940868 -0.000000000009 -910.869449940895 -0.000000000027 -910.869449941 17 9.073030703214e+02 -5.196484691981e+03 1.839750003748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189132. IVT= 257782 IEndB= 257782 NGot= 4160749568 MDV= 3386654317 LenX= 3386654317 LenY= 3386575476 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.83638964e-03 1.09460568e+00 4.46955203e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 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 1 0.029113508 0.014051727 0.008015589 0.007633587 -0.052595855 -0.007593527 -0.011382190 -0.006693246 -0.012196979 0.006923069 0.001142520 -0.000545871 0.000397350 0.003499040 0.000266002 -0.000091658 -0.006449897 0.000237487 -0.006376467 0.001378590 0.000519902 -0.006923532 0.001400109 0.000578311 0.000758380 -0.005588828 -0.000830203 -0.003423834 0.005886140 0.000078760 -0.004932381 0.003232340 0.000281814 0.003723619 -0.005795890 -0.001021537 -0.006124087 0.000837321 0.000291312 0.007777104 -0.001604914 0.000018243 0.004644378 0.038800203 0.005502408 -0.003602932 -0.003931444 0.002394419 0.000643551 -0.003917930 0.002906198 -0.006485953 0.009328942 0.002193559 0.000743061 -0.013753151 -0.001241329 0.002637401 0.003400140 0.001073079 -0.005906807 -0.001854372 -0.000348189 -0.001092993 -0.006051508 0.005617043 -0.000951635 -0.005441476 -0.006521373 0.000280281 0.005431440 0.006841749 -0.000067622 0.006632577 -0.005796218 0.000079839 0.005903773 -0.005618388 0.000143301 0.005390633 0.006388312 0.000694173 -0.006532170 0.005316405 0.000950720 -0.005020281 -0.006541353 0.000995768 -0.006152845 0.005567226 0.000397420 -0.005335330 -0.006498520 -0.000280201 0.006898242 -0.005603100 -0.000709000 0.005224884 0.006983415 0.000242473 0.006712328 -0.005857465 0.000724800 0.005722650 0.006797305 0.001278197 -0.003919387 -0.003517653 0.001088075 -0.004633258 0.002430580 -0.000628301 -0.006465379 0.005862741 -0.000409309 -0.005900663 -0.006723194 -0.000596548 0.008974345 -0.003007684 -0.001218607 0.008101502 0.005307760 -0.001377468 0.005315414 0.006527152 -0.000309058 0.006342385 -0.005706063 -0.006364829 0.000907330 -0.001412933 0.005156819 0.006452631 0.008396750 0.009017172 -0.003189004 0.006510321 -0.006714115 -0.003870028 -0.001139988 -0.007158366 -0.000147600 -0.009432748 0.004214603 0.004360576 0.002745710 -0.005967230 -0.002359959 -0.009533162 0.006121942 -0.000354360 0.001875737 0.001524049 -0.005328325 -0.006090880 0.000587476 -0.006406160 0.005107580 -0.007910142 -0.001862053 -0.000607606 -0.001072230 0.004440111 0.005695246 -0.000414620 0.005387418 -0.004942152 0.052595855 0.007476698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -910.884332536095 -910.884367347862 -0.000034811766 -910.884366876813 0.000000471049 -910.884367590549 -0.000000713736 -910.884367596849 -0.000000006301 -910.884367610001 -0.000000013152 -910.884367610642 -0.000000000641 -910.884367610684 -0.000000000042 -910.884367611 8 9.060183421653e+02 -5.161066980074e+03 1.822858699581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189132. IVT= 257782 IEndB= 257782 NGot= 4160749568 MDV= 3386654317 LenX= 3386654317 LenY= 3386575476 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769409 -18.725250 -14.032426 -9.994951 -9.954187 -9.948271 -9.947052 -9.931622 -9.907420 -9.886781 -9.885680 -9.884134 -9.883185 -9.883014 -9.882023 -9.881913 -9.881596 -9.881500 -9.881411 -9.881324 -9.876197 -0.946772 -0.935640 -0.851739 -0.731024 -0.723735 -0.715617 -0.708840 -0.691354 -0.671088 -0.655303 -0.633267 -0.607564 -0.596746 -0.571031 -0.552198 -0.530129 -0.513193 -0.510042 -0.504578 -0.502614 -0.493540 -0.447679 -0.435596 -0.431980 -0.428174 -0.426551 -0.421352 -0.411087 -0.403328 -0.393481 -0.380732 -0.376229 -0.373782 -0.370996 -0.365266 -0.358008 -0.351699 -0.349840 -0.346776 -0.334616 -0.330390 -0.327658 -0.322489 -0.313584 -0.310914 -0.307677 -0.298190 -0.293138 -0.284862 -0.282605 -0.276629 -0.275377 -0.275101 -0.271862 -0.270510 -0.269602 -0.267892 -0.267271 -0.246376 -0.225091 -0.197239 -0.195194 -0.019466 0.042885 0.076133 0.078127 0.086112 0.088015 0.089047 0.092382 0.093776 0.096910 0.105049 0.110551 0.112211 0.117090 0.121744 0.125095 0.128707 0.138707 0.139450 0.144575 0.148754 0.150691 0.152631 0.155938 0.157660 0.160529 0.166688 0.168168 0.172112 0.174708 0.178186 0.180902 0.182400 0.185577 0.188629 0.191383 0.194863 0.196440 0.198207 0.199354 0.200458 0.203887 0.206937 0.211818 0.216388 0.216877 0.230620 0.233252 0.237104 0.237717 0.242334 0.244647 0.248944 0.250758 0.257621 0.262536 0.274642 0.281849 0.282230 0.285616 0.286636 0.292941 0.301783 0.304152 0.310020 0.311114 0.312314 0.312627 0.322131 0.324386 0.328565 0.333525 0.339580 0.345453 0.349877 0.362052 0.363531 0.364235 0.370243 0.385328 0.389376 0.391232 0.397336 0.402791 0.416957 0.425538 0.430332 0.440022 0.444820 0.452663 0.465028 0.466500 0.471586 0.479001 0.487844 0.497130 0.507412 0.514879 0.516997 0.519992 0.526040 0.533327 0.542305 0.546652 0.556917 0.560589 0.572095 0.590832 0.637697 0.644988 0.669689 0.682927 0.733854 0.750507 0.807484 0.831129 0.842137 0.846975 0.860841 0.864505 0.871089 0.882847 0.898082 0.907847 0.924988 0.942079 0.942966 0.950066 0.955223 0.968980 0.972221 0.974254 0.983822 0.993954 1.000571 1.005277 1.007642 1.026134 1.029757 1.042623 1.049512 1.057456 1.066677 1.083987 1.087855 1.096870 1.101742 1.113690 1.116014 1.123733 1.134748 1.143972 1.150476 1.159128 1.162910 1.176630 1.179477 1.180767 1.185742 1.192370 1.197315 1.208207 1.216358 1.227903 1.245515 1.283944 1.337450 1.347941 1.387079 1.416396 1.469063 1.478493 1.527947 1.580503 1.680629 1.692555 22.427812 22.460401 22.497719 22.533386 22.540470 22.567594 22.587189 22.590132 22.610501 22.631262 22.637315 22.650775 22.667080 22.680986 22.691289 22.695644 22.697805 22.698651 31.506599 41.510071 41.563304 29.118329 29.117742 22.046421 15.958305 15.958708 15.958673 15.957475 15.957157 15.956186 15.958162 15.957618 15.958936 15.958360 15.957816 15.958566 15.957710 15.958865 15.957540 15.958719 15.957465 15.957734 2.310852 2.502167 2.155671 1.327539 1.337260 1.456790 1.396436 1.404928 1.504355 1.563810 1.458359 1.499074 1.553810 1.515843 1.508828 1.460292 1.268174 1.165488 1.232752 1.258723 1.319964 1.336933 1.200149 1.065474 1.494785 1.045089 0.910882 0.926392 1.208579 0.992113 1.245597 1.084117 1.104020 1.029604 1.206043 1.333215 1.218963 1.143606 1.621798 1.246359 1.178206 1.116668 1.466304 1.455356 1.292617 1.328622 1.218710 1.256801 1.114436 1.222732 1.406337 1.082321 1.270491 1.175654 1.214375 1.844553 1.019540 1.005806 1.578879 2.184108 2.356718 2.078620 2.083556 2.062450 1.079246 1.134868 1.075952 0.988482 0.944118 1.071155 1.334693 1.051597 1.422579 1.198038 1.210214 1.274101 1.164564 1.113662 1.165811 1.262632 1.265913 1.313235 1.283459 0.982937 1.258466 1.064873 1.280098 1.266607 1.222764 1.304580 1.283616 1.340242 1.283662 1.118281 0.944100 1.359381 1.335580 1.188575 1.262316 1.205287 1.060023 1.215311 1.180686 1.146476 1.375573 1.222918 1.461051 1.309296 1.679717 1.263605 1.354893 1.485242 1.426617 1.785468 1.507880 1.721877 1.311995 1.567346 1.457850 1.617402 1.364694 1.412502 1.456702 1.551351 1.342667 1.844994 1.140177 1.066391 1.061895 1.826841 1.405147 1.491118 1.588613 1.564883 1.842975 1.786772 1.575590 1.898041 1.592698 1.604567 1.828439 2.053503 1.615616 1.586763 1.972808 1.734401 2.272045 2.187801 2.083668 2.031952 2.267235 2.366839 2.014029 2.203972 1.727325 2.090172 2.154749 2.223410 2.764183 1.434175 2.814277 3.157320 2.639230 1.559270 2.161040 1.958010 1.106611 1.232892 2.052184 2.074204 1.989742 1.942148 2.394080 2.418647 2.114847 2.273746 2.687462 2.919200 2.970643 2.467638 2.949363 2.654770 2.858100 2.840048 3.046709 2.823372 2.968644 2.870873 2.898865 3.032906 3.039030 2.393283 3.112150 3.059778 3.108131 2.975704 3.066822 2.613080 2.971061 3.053467 3.070635 2.703316 2.626200 2.533293 2.901085 2.594340 2.579487 2.625803 2.638070 2.668588 2.618527 2.649871 2.803536 2.601831 2.675644 2.623637 2.611117 2.562743 2.585942 2.564552 2.566060 2.592771 2.660381 2.621319 2.797788 2.709647 2.642427 2.678672 2.769290 2.868536 3.199820 3.237066 2.974803 2.849690 2.919134 2.874715 5.186308 5.162925 57.407293 57.406480 57.416177 57.411731 57.416688 57.416070 57.386865 57.403186 57.410316 57.404431 57.390079 57.397478 57.388451 57.382489 57.375924 57.372167 57.372123 57.375537 80.072766 105.847515 105.845280 9.060183421653D+02 PT3937.400S 2017-06-21T03:42:01.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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|56 H 1S|2S 1.13230 0.85946 0.94272 0.88174 1.12131 1.00155 1.32474 0.33139 0.16883 0.45937 1.13244 0.85926 0.96825 0.84948 1.30845 1.06581 1.03414 0.44230 0.21402 0.37816 1.15917 0.83110 0.81769 0.68560 0.95885 0.95218 1.18173 0.07088 0.06205 0.42437 1.17427 0.81419 0.72492 0.60386 0.86630 0.88505 0.92196 0.04780 0.14286 0.21645 1.17427 0.81418 0.72449 0.60373 0.86740 0.88512 0.91971 0.04745 0.15093 0.20953 1.17427 0.81419 0.72540 0.60225 0.86689 0.88470 0.92225 0.04870 0.13896 0.21982 1.17426 0.81419 0.72490 0.60468 0.86519 0.88589 0.92274 0.04573 0.14137 0.21488 1.17427 0.81419 0.72519 0.60285 0.86607 0.88509 0.92192 0.04664 0.14269 0.21379 1.17426 0.81419 0.72405 0.60520 0.87012 0.88551 0.91824 0.05231 0.14206 0.20329 1.17427 0.81419 0.72479 0.60314 0.86631 0.88562 0.92063 0.04614 0.14919 0.20829 1.17425 0.81418 0.72417 0.61212 0.84894 0.89109 0.93648 0.03269 0.10560 0.24514 1.17427 0.81419 0.72512 0.60241 0.86623 0.88546 0.92091 0.04276 0.14790 0.20199 1.17420 0.81411 0.72537 0.63412 0.88032 0.90654 0.92287 0.11841 0.18171 0.20756 1.17427 0.81421 0.72657 0.59582 0.86651 0.88449 0.92085 0.03776 0.14027 0.19744 1.17449 0.81408 0.78860 0.21008 0.88352 0.88223 0.74124 0.05788 0.05118 0.16371 1.17424 0.81421 0.73556 0.61315 0.94621 0.79521 0.92999 0.12300 0.07920 0.16956 1.17423 0.81422 0.73451 0.60179 0.81528 0.91815 0.94139 0.05788 0.14781 0.16927 1.17433 0.81417 0.74667 0.58181 0.78354 0.89204 0.94698 0.07076 0.13851 0.15910 1.17433 0.81416 0.74687 0.58687 0.94737 0.75374 0.92141 0.17003 0.05467 0.14751 1.17426 0.81426 0.72644 0.58806 0.86315 0.88788 0.92385 0.04815 0.13635 0.20610 1.17422 0.81433 0.72683 0.66894 0.89421 0.90503 0.92286 0.17008 0.19253 0.23269 0.51933 0.28083 0.51938 0.28090 0.51962 0.28613 0.51974 0.28421 0.51932 0.27893 0.51930 0.28057 0.51900 0.28181 0.51904 0.27943 0.51927 0.28189 0.51928 0.28228 0.51991 0.28626 0.51973 0.28832 0.51927 0.28872 0.51948 0.28493 0.51598 0.26186 0.51574 0.26237 0.51925 0.28652 0.51902 0.29228 0.51595 0.25324 0.51612 0.25326 0.51893 0.28875 0.51881 0.29171 0.51876 0.23938 0.51663 0.25027 0.51683 0.25622 0.50864 0.22966 0.51859 0.28704 0.51892 0.25607 0.51888 0.28205 0.51879 0.25356 0.51942 0.27993 0.51940 0.27968 0.51625 0.26642 0.51564 0.27228 0.51566 0.27256 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 56 O O N 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 H -0.223403 -0.252320 -0.143626 -0.397646 -0.396814 -0.397438 -0.393834 -0.392685 -0.389232 -0.392555 -0.384642 -0.381241 -0.565212 -0.358199 0.232999 -0.380330 -0.374513 -0.307917 -0.316964 -0.368520 -0.701732 0.199833 0.199730 0.194252 0.196046 0.201750 0.200127 0.199187 0.201535 0.198839 0.198442 0.193831 0.191950 0.192009 0.195597 0.222166 0.221889 0.194228 0.188692 0.230812 0.230612 0.192328 0.189483 0.241862 0.233099 0.226946 0.261701 0.194371 0.225007 0.199073 0.227658 0.200650 0.200921 0.217333 0.212087 0.211780 0.00000 -9.94827 -9.94705 -9.93162 -9.90742 -9.88678 -9.88568 -9.88413 -9.88319 -9.88301 -9.88202 -9.88191 -9.88160 -9.88150 -9.88141 -9.88132 -9.87620 -0.94677 -0.93564 -0.85174 -0.73102 -0.72373 -0.71562 -0.70884 -0.69135 -0.67109 -0.65530 -0.63327 -0.60756 -0.59675 -0.57103 -0.55220 -0.53013 -0.51319 -0.51004 -0.50458 -0.50261 -0.49354 -0.44768 -0.43560 -0.43198 -0.42817 -0.42655 -0.42135 -0.41109 -0.40333 -0.39348 -0.38073 -0.37623 -0.37378 -0.37100 -0.36527 -0.35801 -0.35170 -0.34984 -0.34678 -0.33462 -0.33039 -0.32766 -0.32249 -0.31358 -0.31091 -0.30768 -0.29819 -0.29314 -0.28486 -0.28261 -0.27663 -0.27538 -0.27510 -0.27186 -0.27051 -0.26960 -0.26789 -0.26727 -0.24638 -0.22509 -0.19724 -0.19519 -0.01947 0.04288 0.07613 0.07813 0.08611 0.08802 0.08905 0.09238 0.09378 0.09691 0.10505 0.11055 0.11221 0.11709 0.12174 0.12509 0.12871 0.13871 0.13945 0.14458 0.14875 0.15069 0.15263 0.15594 0.15766 0.16053 0.16669 0.16817 0.17211 0.17471 0.17819 0.18090 0.18240 0.18558 0.18863 0.19138 0.19486 0.19644 0.19821 0.19935 0.20046 0.20389 0.20694 0.21182 0.21639 0.21688 0.23062 0.23325 0.23710 0.23772 0.24233 0.24465 0.24894 0.25076 0.25762 0.26254 0.27464 0.28185 0.28223 0.28562 0.28664 0.29294 0.30178 0.30415 0.31002 0.31111 0.31231 0.31263 0.32213 0.32439 0.32857 0.33352 0.33958 0.34545 0.34988 0.36205 0.36353 0.36424 0.37024 0.38533 0.38938 0.39123 0.39734 0.40279 0.41696 0.42554 0.43033 0.44002 0.44482 0.45266 0.46503 0.46650 0.47159 0.47900 0.48784 0.49713 0.50741 0.51488 0.51700 0.51999 0.52604 0.53333 0.54230 0.54665 0.55692 0.56059 0.57210 0.59083 0.63770 0.64499 0.66969 0.68293 0.73385 0.75051 0.80748 0.83113 0.84214 0.84698 0.86084 0.86450 0.87109 0.88285 0.89808 0.90785 0.92499 0.94208 0.94297 0.95007 0.95522 0.96898 0.97222 0.97425 0.98382 0.99395 1.00057 1.00528 1.00764 1.02613 1.02976 1.04262 1.04951 1.05746 1.06668 1.08399 1.08785 1.09687 1.10174 1.11369 1.11601 1.12373 1.13475 1.14397 1.15048 1.15913 1.16291 1.17663 1.17948 1.18077 1.18574 1.19237 1.19732 1.20821 1.21636 1.22790 1.24551 1.28394 1.33745 1.34794 1.38708 1.41640 1.46906 1.47849 1.52795 1.58050 1.68063 1.69256 22.42781 22.46040 22.49772 22.53339 22.54047 22.56759 22.58719 22.59013 22.61050 22.63126 22.63732 22.65078 22.66708 22.68099 22.69129 22.69564 22.69780 22.69865 31.50660 41.51007 41.56330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76941 -18.72525 -14.03243 -9.99495 -9.95419 -9.94827 -9.94705 -9.93162 -9.90742 -9.88678 -9.88568 -9.88413 -9.88319 -9.88301 -9.88202 -9.88191 -9.88160 -9.88150 -9.88141 -9.88132 -9.87620 -0.94677 -0.93564 -0.85174 -0.73102 -0.72373 -0.71562 -0.70884 -0.69135 -0.67109 -0.65530 -0.63327 -0.60756 -0.59675 -0.57103 -0.55220 -0.53013 -0.51319 -0.51004 -0.50458 -0.50261 -0.49354 -0.44768 -0.43560 -0.43198 -0.42817 -0.42655 -0.42135 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4531 2.8004 0.6621 2.9131 -144.0906 -138.2522 -129.6831 8.6506 3.1539 -0.3136 -6.7486 -0.9102 7.6589 8.6506 3.1539 -0.3136 21.8735 16.7210 4.8576 29.4673 -38.4304 16.5324 42.5092 -1.9227 5.5794 3.5651 -37544.4464 -852.5355 -304.3421 -617.2726 78.4522 149.7807 -11.7406 7.6268 -6.6124 -6071.7089 -5761.3920 -181.9829 46.1027 25.7062 -0.0869 0 -910.8843676 8.596E-9 1.455E-5 -5.0174471,-0.6767219,5.694169,6.431476,2.3448293,-0.2331729 C01 [X(C18H35N1O2)] -0.178271 1.101779 0.2604943 @ -0.000025492 -0.000068169 -0.000041829 0.000001202 -0.000016058 0.000014333 -0.000003502 -0.000003703 0.000007975 -0.000021432 0.000009048 0.000003510 0.000002852 0.000006425 -0.000003223 -0.000001995 -0.000017794 -0.000007205 0.000012733 0.000006583 -0.000000096 0.000016991 0.000008430 0.000005497 0.000012212 -0.000022371 -0.000003704 0.000008020 0.000006757 -0.000002766 -0.000013965 0.000024738 0.000020377 -0.000009084 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0.000001036 0.000005280 0.000009830 0.000007038 -0.000006577 -0.000005718 -0.000012858 0.000016152 -0.000005683 0.000001935 0.000003262 -0.000010482 0.000000536 -0.000006746 -0.000003669 0.000007732 0.000005808 -0.000015736 -0.000006510 -0.000001334 -0.000017057 -0.000011058 0.000009508 -0.000007383 0.000001499 0.000000575 0.000000652 0.000004849 -0.000019799 0.000002660 0.000004457 -0.000010362 -0.000013112 -0.000006019 -0.000019503 0.000015049 -0.000003019 -0.000010157 0.000012343 -0.000000654 -0.000003721 0.000008524 0.000002404 0.000006645 0.000002470 0.000004717 0.000004262 0.000000248 -0.000000110 0.000005450 -0.000010940 0.000000841 -0.000004777 -0.000003349 262.19809999999984 AuxInfo=1/0/N:21,20,14,12,10,8,6,4,5,7,9,11,13,16,17,18,19,15,3,2,1/E:(14,15)(16,17)/CRV:18.3,20.1/rA:56OO1NCCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s3;s3;s1s16;s1s17;s14;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000094792 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H35NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,14,12,10,8,6,4,5,7,9,11,13,16,17,18,19,15,3,2,1/E:(14,15)(16,17)/CRV:18.3,20.1/rA:56OO1NCCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s3;s3;s1s16;s1s17;s14;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21157.inp" -scrdir="/scratch/" chk=000094792-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 000094792 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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 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| 0.000100 0.000020 0.067452 0.022457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.297535e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1521.3055726430 280 644 280 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 56 56 56 1.00e+00 60 F C18H35NO2 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,14,12,10,8,6,4,5,7,9,11,13,16,17,18,19,15,3,2,1/E:(14,15)(16,17)/CRV:18.3,20.1/rA:56OO1NCCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s3;s3;s1s16;s1s17;s14;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6748848 0.0389735 0.0383776 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 94941 LenC2= 12333 LenP2D= 37766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.12D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 238 240 240 243 243 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -910.341546791552 -910.346249322662 -0.004702531111 -910.672981509267 -0.326732186605 -909.562682589404 1.110298919863 -910.786321031942 -1.223638442538 -910.880860216396 -0.094539184454 -910.883640739555 -0.002780523158 -910.884042649178 -0.000401909623 -910.884066161508 -0.000023512331 -910.884389648565 -0.000323487057 -910.884387792031 0.000001856535 -910.884390207348 -0.000002415318 -910.884390228300 -0.000000020951 -910.884390280488 -0.000000052189 -910.884390284088 -0.000000003600 -910.884390284105 -0.000000000017 -910.884390284136 -0.000000000031 -910.884390284 17 9.060182901270e+02 -5.161066862256e+03 1.822858609201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189048. IVT= 257698 IEndB= 257698 NGot= 939524096 MDV= 165428929 LenX= 165428929 LenY= 165350088 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= 39340 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784947767. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 2.05D+02 5.44D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 4.16D+01 2.21D+00. 168 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 7.31D-02 3.49D-02. 165 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 4.44D-05 5.25D-04. 68 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 2.80D-09 4.56D-06. 3 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 8.34D-14 2.74D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 740 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.745 -3.822 189.250 0.296 -3.505 160.602 333.396 -16.825 338.958 6.670 -13.602 284.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3989.400S 2017-06-21T03:58:48.000+02:00 -18.76941 -18.72525 -14.03242 -9.99495 -9.95419 -9.94827 -9.94705 -9.93162 -9.90742 -9.88678 -9.88568 -9.88413 -9.88319 -9.88302 -9.88202 -9.88191 -9.88160 -9.88150 -9.88141 -9.88132 -9.87620 -0.94677 -0.93564 -0.85174 -0.73103 -0.72374 -0.71562 -0.70884 -0.69135 -0.67109 -0.65530 -0.63327 -0.60756 -0.59675 -0.57103 -0.55220 -0.53013 -0.51319 -0.51004 -0.50458 -0.50261 -0.49354 -0.44768 -0.43560 -0.43198 -0.42817 -0.42655 -0.42135 -0.41109 -0.40333 -0.39348 -0.38073 -0.37623 -0.37378 -0.37100 -0.36527 -0.35801 -0.35170 -0.34984 -0.34678 -0.33462 -0.33039 -0.32766 -0.32249 -0.31359 -0.31091 -0.30768 -0.29819 -0.29314 -0.28486 -0.28261 -0.27663 -0.27538 -0.27510 -0.27186 -0.27051 -0.26960 -0.26789 -0.26727 -0.24638 -0.22509 -0.19724 -0.19519 -0.01946 0.04288 0.07613 0.07813 0.08611 0.08802 0.08905 0.09238 0.09377 0.09691 0.10505 0.11055 0.11221 0.11709 0.12174 0.12509 0.12871 0.13871 0.13945 0.14458 0.14875 0.15069 0.15263 0.15594 0.15766 0.16053 0.16669 0.16817 0.17211 0.17471 0.17818 0.18090 0.18240 0.18557 0.18863 0.19138 0.19486 0.19644 0.19821 0.19935 0.20046 0.20389 0.20693 0.21182 0.21639 0.21688 0.23062 0.23325 0.23710 0.23772 0.24233 0.24465 0.24894 0.25076 0.25762 0.26253 0.27464 0.28185 0.28223 0.28561 0.28664 0.29294 0.30178 0.30415 0.31002 0.31111 0.31231 0.31263 0.32213 0.32438 0.32856 0.33352 0.33958 0.34545 0.34988 0.36205 0.36353 0.36423 0.37024 0.38533 0.38938 0.39123 0.39734 0.40279 0.41696 0.42554 0.43033 0.44002 0.44482 0.45266 0.46502 0.46650 0.47159 0.47900 0.48784 0.49713 0.50741 0.51488 0.51700 0.51999 0.52604 0.53333 0.54230 0.54665 0.55691 0.56059 0.57210 0.59083 0.63770 0.64498 0.66969 0.68293 0.73385 0.75051 0.80750 0.83113 0.84214 0.84697 0.86084 0.86451 0.87109 0.88284 0.89808 0.90785 0.92499 0.94208 0.94297 0.95007 0.95522 0.96898 0.97222 0.97425 0.98382 0.99395 1.00057 1.00528 1.00764 1.02613 1.02976 1.04263 1.04951 1.05746 1.06668 1.08399 1.08785 1.09687 1.10174 1.11369 1.11601 1.12373 1.13475 1.14397 1.15048 1.15913 1.16291 1.17663 1.17948 1.18077 1.18574 1.19237 1.19732 1.20820 1.21636 1.22790 1.24551 1.28394 1.33745 1.34794 1.38707 1.41639 1.46906 1.47849 1.52795 1.58050 1.68062 1.69255 22.42781 22.46040 22.49772 22.53339 22.54047 22.56759 22.58719 22.59013 22.61050 22.63126 22.63732 22.65077 22.66708 22.68098 22.69129 22.69564 22.69780 22.69865 31.50660 41.51007 41.56330 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 56 O O N 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 H -0.245049 -0.285076 -0.152224 -0.386538 -0.384964 -0.385645 -0.386038 -0.385115 -0.371484 -0.381845 -0.385012 -0.373069 -0.538342 -0.353254 0.243074 -0.371879 -0.366119 -0.290984 -0.302128 -0.356907 -0.696725 0.193885 0.194931 0.191171 0.192706 0.193343 0.192371 0.195593 0.197623 0.192974 0.193591 0.186433 0.185352 0.191773 0.191265 0.226184 0.214936 0.189359 0.189604 0.226387 0.227858 0.187310 0.187467 0.234483 0.229347 0.224353 0.265309 0.191230 0.221024 0.200563 0.223300 0.194866 0.194826 0.214915 0.209478 0.209514 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 N C C C C C C C C C C C C C C C C C C -0.245049 -0.285076 -0.152224 0.002278 -0.001088 0.000069 0.007177 0.001451 0.000300 0.001194 0.056108 0.005894 -0.084097 0.021523 0.243074 0.091951 0.123542 0.121270 0.121735 0.032785 -0.062818 0.00000 1.78336146e-01 1.10966101e+00 -2.24572041e-01 2.82745183e+02 -3.82214783e+00 1.89249867e+02 2.96110143e-01 -3.50496438e+00 1.60601501e+02 -3.9747 -0.0023 0.0009 0.0018 4.0550 12.3002 14.6263 18.3589 26.8042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2143 18.3188 26.6928 44.7566 48.0055 50.7669 63.0075 68.0102 79.3056 93.8817 96.4042 111.5122 118.7585 122.3848 140.4143 144.6779 153.0990 159.0669 161.0036 200.5684 227.3112 243.2152 246.3678 278.2098 309.6588 344.3083 352.8975 394.7689 405.5615 421.1626 451.7646 481.4563 485.6965 515.5640 543.6931 563.2145 620.6812 721.5364 722.0278 724.2889 731.2835 747.3589 757.0943 774.9658 794.8514 812.1152 832.3937 855.4490 887.2325 894.4596 901.6206 933.8776 949.0377 978.8433 985.6041 994.0860 1007.9922 1011.3493 1022.4354 1030.9791 1031.4226 1047.3259 1050.4109 1067.1681 1070.9799 1072.6114 1079.5276 1081.7009 1083.2397 1090.5425 1099.7334 1111.5439 1123.9004 1181.1598 1182.5052 1191.4081 1195.4634 1198.6910 1208.6648 1221.4488 1227.9076 1245.4286 1248.9750 1259.5600 1267.1301 1271.9600 1273.8289 1277.8933 1282.7054 1284.0274 1290.2891 1293.3368 1296.6065 1299.1791 1300.4342 1315.9995 1325.6557 1334.7886 1341.2767 1347.8406 1352.5790 1354.0612 1355.4216 1357.3751 1358.7745 1365.8758 1389.4797 1410.9237 1442.9653 1446.6930 1452.2143 1454.1396 1459.7119 1460.4347 1461.5751 1461.9956 1463.4104 1464.6980 1466.7524 1471.0521 1475.7231 1476.7424 1480.3361 1484.6282 1488.0673 1490.1671 1583.0581 2944.2862 2945.5476 2949.0248 2949.5905 2950.6615 2951.5909 2953.4036 2956.0071 2957.1917 2958.7878 2961.5235 2965.4797 2969.0695 2970.7803 2971.8529 2981.3617 2982.0890 2983.6946 2986.4974 2990.9060 2997.3643 3000.0455 3005.9776 3007.4940 3017.6582 3027.7045 3036.5816 3043.4412 3065.2718 3068.5051 3070.2562 3079.9604 3081.6340 3089.2513 3095.6349 4.2791 4.3489 4.0228 3.7934 1.7940 4.0028 2.8318 2.0085 3.1213 1.7529 3.4830 2.7324 4.0896 1.8994 2.3626 1.9123 3.4122 2.0793 2.0454 2.8914 1.1326 3.9724 2.8262 2.9615 2.8625 3.9157 4.4674 1.8913 3.6182 3.4516 2.7347 3.3190 3.1825 3.2511 2.7162 3.3217 2.3166 1.0603 1.0630 1.0774 1.1042 1.1574 4.1427 1.2041 4.1206 1.2555 1.6662 1.2795 1.9055 2.6821 1.2757 3.2072 1.2433 5.1626 4.5618 1.1802 3.8684 2.3713 2.8574 1.0832 3.4532 3.0803 2.1836 2.8202 3.6117 2.6885 2.0211 2.2042 2.2842 2.7185 1.5220 1.9092 2.9879 1.9118 2.2358 1.0755 1.4553 1.5975 1.4650 1.4595 1.3626 1.3478 1.3484 1.6191 1.2688 1.2817 1.2271 1.0299 1.0387 1.1896 1.0748 1.1752 1.2433 1.1163 1.1186 1.3785 1.2541 1.4299 1.2350 1.5207 1.3742 1.6955 1.6043 1.6437 1.6405 1.3072 1.2177 2.7041 1.1032 1.0829 1.0912 1.0926 1.0744 1.0736 1.1161 1.0720 1.0704 1.0650 1.0802 1.0839 1.0840 1.0425 1.0876 1.0925 1.0958 1.0973 8.0206 1.0683 1.0589 1.0585 1.0585 1.0589 1.0591 1.0595 1.0595 1.0594 1.0680 1.0591 1.0585 1.0584 1.0678 1.0368 1.0649 1.0959 1.0967 1.0979 1.0995 1.0998 1.0660 1.0954 1.1031 1.1047 1.1051 1.1049 1.1045 1.1032 1.1007 1.0993 1.0962 1.0958 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5.5526 5.3950 5.5769 5.7422 5.7523 5.7696 5.7950 5.8216 5.6526 5.8318 5.8789 5.9268 5.9685 6.0027 6.0278 6.1075 6.1060 6.1052 6.1265 6.1312 6.1778 6.1691 0.1926 0.2159 0.0904 0.0828 0.6118 0.5686 1.7260 0.3880 0.7170 0.2235 0.1038 0.2634 0.7587 0.2424 0.0984 0.6173 0.2742 0.2310 0.0005 4.1022 0.0013 2.5272 2.1320 17.1683 1.9636 9.1149 0.5089 0.8382 0.8432 2.5036 0.4304 0.5353 1.0694 0.8931 7.7421 18.3740 3.9977 18.4282 5.2824 6.0462 0.1389 2.8143 0.2929 0.1764 18.6931 2.4562 0.3725 0.1739 4.7771 2.1912 1.7723 7.5992 0.2368 1.6944 7.7905 0.7965 19.4834 8.6595 22.2711 0.0522 2.2641 3.9844 32.0915 1.0142 35.3802 4.0408 0.1756 1.1686 0.6513 12.8920 1.1428 0.7866 9.2505 0.2703 8.7217 0.3257 8.1828 1.1914 142.6478 1.2019 37.3846 0.9917 10.1118 46.6490 0.1693 5.3470 18.8315 1.0640 0.3029 0.3457 0.1634 2.1266 4.1906 0.0426 0.3402 2.6625 1.0789 2.0534 7.3412 0.8846 1.6180 0.4039 0.3611 0.1052 0.1547 1.3516 11.3552 132.5832 22.0394 4.5327 16.8996 5.7290 0.2579 0.0928 9.8438 0.3077 0.3690 0.1508 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