Gaussian 09 GINC-KIMIK2022 CBGUSER 000235711 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,15,19,17,14,16,18,20,1,2/CRV:12.2,13.2,18.3,20.1/rA:52OO1CCCCCCCCCCCCC2CCCC2C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s14;s14;s16;s15s17;s1s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6442.inp" -scrdir="/scratch/" chk=000235711.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235711 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 16 16 16 17 17 17 18 18 18 20 52 20 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 15 39 40 41 42 43 16 17 44 45 19 18 46 47 19 48 49 20 50 51 1.38 0.9932 1.2079 1.5339 1.5349 1.1067 1.1068 1.5345 1.1062 1.1119 1.5346 1.1069 1.1072 1.5346 1.1069 1.1062 1.5345 1.1069 1.1069 1.5335 1.1109 1.1063 1.5352 1.1069 1.1068 1.541 1.1075 1.1068 1.5273 1.1075 1.1076 1.4411 1.1147 1.1143 1.0958 1.0955 1.0959 1.5336 1.5404 1.109 1.1065 1.207 1.5335 1.1074 1.1132 1.4415 1.1141 1.1147 1.4993 1.1124 1.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 15 15 39 11 11 11 41 41 42 16 16 16 17 17 44 14 14 14 18 18 46 14 14 14 19 19 48 16 16 16 20 20 50 1 1 2 1 3 3 3 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 52 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 15 39 40 39 40 40 41 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 19 48 49 48 49 49 20 50 51 50 51 51 2 18 18 112.9617 111.3407 109.9323 109.8213 109.9013 109.84 105.8593 111.5692 110.079 110.1493 109.9358 109.5987 105.3228 111.5179 109.818 109.7422 109.9315 109.9643 105.7031 111.015 109.7609 110.0189 109.8283 110.1213 105.9728 111.4541 109.8314 109.8307 109.887 109.893 105.7889 111.4613 109.6974 109.9805 110.0994 110.1305 105.2919 111.5197 109.9224 109.9286 109.8006 109.81 105.6953 112.2123 109.8989 109.9354 109.5465 109.0181 106.0371 111.7403 109.8424 109.8339 109.7166 109.7095 105.8269 112.2391 109.8584 109.4364 109.7621 109.7099 105.6204 111.5852 111.1961 111.5749 107.4545 107.3614 107.4434 111.6832 110.0976 110.2375 109.3225 109.4712 105.8575 112.0872 110.07 109.8287 109.3164 109.7223 105.6105 111.8349 110.1616 109.3653 109.9339 109.7582 105.5959 110.5658 110.8238 110.1514 110.5656 108.604 106.0099 119.3684 109.8525 130.7755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A95 A96 A97 A98 12 15 12 15 15 19 15 19 19 17 19 17 2 1 2 1 -1 -1 -2 -2 179.5302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8706 179.7243 179.686 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 52 52 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 17 17 17 44 44 44 45 45 45 16 16 16 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 16 16 50 50 51 51 1 1 3 3 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 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 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 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 2 18 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 15 39 40 15 39 40 15 39 40 41 42 43 41 42 43 41 42 43 14 48 49 14 48 49 14 48 49 18 46 47 18 46 47 18 46 47 19 48 49 19 48 49 19 48 49 20 50 51 20 50 51 20 50 51 1 2 1 2 1 2 -0.5394 -179.9266 179.9035 -57.7617 57.9488 -58.0621 64.2727 179.9832 58.0229 -179.6423 -63.9319 -179.6188 58.2681 -57.5166 58.3289 -63.7842 -179.5689 -57.749 -179.8621 64.3532 -177.5306 -55.9215 60.3161 60.0523 -178.3386 -62.1009 -55.2587 66.3504 -177.412 -179.9697 -57.9467 58.0002 -57.922 64.1009 -179.9522 58.0562 -179.9209 -63.9739 178.175 55.9707 -59.3847 56.6054 -65.599 179.0456 -59.7313 178.0644 62.709 -179.9638 58.0158 -57.9272 58.0454 -63.975 -179.918 -57.9697 -179.9901 64.067 -179.9457 -57.7951 58.5524 -57.9734 64.1772 -179.4753 57.7004 179.851 -63.8016 -179.985 58.008 -57.993 -57.8944 -179.9014 64.0976 57.9099 -64.0971 179.9019 69.3523 -53.0638 -168.5972 -52.9985 -175.4146 69.052 -168.6218 68.9621 -46.5713 -60.0426 179.9971 60.0579 62.0366 -57.9236 -177.8628 177.8939 57.9336 -62.0056 -50.6427 71.661 -172.0458 71.4124 -166.2839 -49.9907 -172.5628 -50.2591 66.0341 -171.3802 66.7276 -49.14 -49.7352 -171.6274 72.5049 66.6884 -55.2038 -171.0714 66.522 -56.0511 -171.6854 -55.5696 -178.1428 66.223 -171.1063 66.3205 -49.3137 73.7252 -49.2389 -166.2324 -163.9527 73.0832 -43.9103 -48.5755 -171.5396 71.4669 -120.0279 60.6773 3.0861 -176.2087 119.0059 -60.2889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 312 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 52 52 52 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= 17020 NPrTT= 83952 LenC2= 13633 LenP2D= 40965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.94D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00096 0.00267 0.00300 0.00301 0.00305 0.00309 0.00310 0.00312 0.00326 0.00341 0.00363 0.00408 0.00449 0.00642 0.02005 0.02769 0.02800 0.03001 0.03398 0.03402 0.03403 0.03407 0.03449 0.03455 0.03470 0.03475 0.03499 0.03610 0.03669 0.03903 0.04019 0.04210 0.04718 0.04763 0.04766 0.04767 0.04770 0.04781 0.04787 0.04806 0.04831 0.04841 0.04872 0.04928 0.05080 0.05287 0.05477 0.05562 0.07601 0.07847 0.08303 0.08330 0.08365 0.08394 0.08407 0.08417 0.08440 0.08442 0.08444 0.08461 0.08481 0.09101 0.09504 0.12112 0.12214 0.12253 0.12261 0.12262 0.12275 0.12289 0.12297 0.12312 0.12330 0.12379 0.12582 0.13111 0.13284 0.15827 0.15998 0.16001 0.16022 0.16534 0.20082 0.21834 0.21902 0.21909 0.21912 0.21914 0.21948 0.22050 0.22115 0.22253 0.22356 0.23261 0.23559 0.23930 0.26307 0.28491 0.28872 0.28956 0.28978 0.29004 0.29008 0.29020 0.29029 0.29084 0.29106 0.29457 0.29649 0.31955 0.32072 0.32129 0.32162 0.32235 0.32271 0.32317 0.32398 0.32508 0.32522 0.32707 0.32861 0.32866 0.32873 0.32886 0.32898 0.32924 0.32929 0.32930 0.32933 0.32937 0.32942 0.32948 0.32954 0.32972 0.32993 0.32996 0.33023 0.33073 0.33931 0.34144 0.34163 0.35614 0.39205 0.39608 0.47263 0.49176 0.77836 0.96205 1.08990 RFO step: Lambda=-5.10957604D-08. 1 2 0.00178236 0.00000095 0.00000046 0.00000018 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 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 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1.90519 1.90555 1.85357 1.97647 1.90540 1.91431 1.90594 1.89789 1.86023 1.97994 1.90623 1.90478 1.90712 1.90871 1.85275 1.97108 1.90290 1.91173 1.90382 1.91458 1.85613 1.98080 1.90628 1.90689 1.90591 1.90681 1.85279 1.97171 1.90365 1.90871 1.91046 1.90602 1.85998 1.97883 1.90777 1.90803 1.90596 1.90593 1.85310 1.98238 1.91123 1.91395 1.90177 1.88633 1.86437 1.97322 1.90473 1.90442 1.91217 1.91179 1.85366 1.97857 1.90140 1.90816 1.90658 1.90785 1.85737 1.93661 1.94770 1.93646 1.88145 1.87741 1.88140 1.96901 1.91242 1.91469 1.89922 1.89124 1.87479 1.97470 1.90800 1.90304 1.89477 1.91081 1.86963 1.97502 1.90508 1.90223 1.91438 1.90777 1.85550 1.97811 1.95361 1.92549 1.89254 1.85755 1.84966 2.12153 1.93851 2.22283 3.12036 3.11203 3.13780 3.15720 0.01593 -3.10084 -3.13965 -1.01226 1.02003 -1.00789 1.11949 -3.13140 1.01482 -3.14098 -1.10869 -3.13992 1.01139 -1.00706 1.00836 -1.12353 3.14122 -1.01091 3.14039 1.12194 -3.13219 -1.01289 1.01160 1.02391 -3.13998 -1.11549 -0.99950 1.11980 -3.13889 -3.14099 -1.01005 1.00965 -1.00961 1.12134 3.14103 1.01152 -3.14072 -1.12102 3.12489 0.99618 -1.03165 1.00612 -1.12259 3.13276 -1.02049 3.13399 1.10615 3.14106 1.01031 -1.01123 1.00991 -1.12084 3.14081 -1.00954 -3.14029 1.12136 3.13495 -1.01790 1.02253 -1.02336 1.10697 -3.13578 1.00679 3.13712 -1.10563 -3.13973 1.01077 -1.00774 -1.00796 -3.14065 1.12402 1.01139 -1.12130 -3.13980 1.08411 -1.04263 -3.06579 -1.05146 3.10499 1.08183 -3.07123 1.08522 -0.93794 -1.03996 -3.13860 1.04611 1.08856 -1.01008 -3.10856 3.11537 1.01673 -1.08175 -0.33314 1.79540 -2.44346 1.77750 -2.37715 -0.33282 -2.46672 -0.33817 1.70615 3.13641 1.02263 -1.01604 -1.02799 3.14141 1.10275 1.02620 -1.08759 -3.12625 1.10307 -1.03395 -3.05363 -1.02318 3.12299 1.10330 -3.05659 1.08958 -0.93011 1.25373 -0.89346 -2.94854 -2.90821 1.22778 -0.82730 -0.87265 -3.01984 1.20826 -2.79523 0.37297 -0.61472 2.55348 1.36846 -1.74652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000010 0.006646 0.001782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.515743e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 16 16 16 17 17 17 18 18 18 20 52 20 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 15 39 40 41 42 43 16 17 44 45 19 18 46 47 19 48 49 20 50 51 1.405 0.9961 1.2506 1.5451 1.5454 1.1108 1.1106 1.5456 1.1107 1.1082 1.5454 1.1104 1.1104 1.5449 1.1105 1.1112 1.5455 1.1104 1.1105 1.5438 1.1073 1.1108 1.5459 1.1104 1.1105 1.5574 1.1082 1.1094 1.5441 1.1094 1.1093 1.4767 1.1094 1.1086 1.1066 1.1058 1.1066 1.5443 1.5564 1.1065 1.1092 1.2358 1.5426 1.108 1.1055 1.4766 1.1096 1.1083 1.5178 1.1054 1.1092 -DE/DX = -0.0001|-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 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 20 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 15 15 39 11 11 11 41 41 42 16 16 16 17 17 44 14 14 14 18 18 46 14 14 14 19 19 48 16 16 16 20 20 50 1 1 2 1 3 3 3 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 52 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 15 39 40 39 40 40 41 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 19 48 49 48 49 49 20 50 51 50 51 51 2 18 18 109.1834 113.3625 109.4856 109.2066 109.1588 109.1769 106.2004 113.2393 109.1771 109.6801 109.2037 108.7368 106.5866 113.4369 109.2227 109.1385 109.2723 109.3586 106.1541 112.9344 109.0241 109.5354 109.0784 109.7003 106.3511 113.4939 109.221 109.2539 109.2017 109.2514 106.1579 112.9706 109.0686 109.3626 109.4567 109.2092 106.5712 113.3757 109.3083 109.3236 109.2048 109.201 106.1751 113.577 109.5019 109.6637 108.9666 108.0838 106.8191 113.0579 109.1321 109.1144 109.5589 109.5388 106.2071 113.3641 108.9415 109.3286 109.237 109.3149 106.4194 110.9606 111.5938 110.9517 107.7986 107.5681 107.796 112.8186 109.5709 109.7034 108.8206 108.356 107.418 113.1421 109.3156 109.0343 108.5595 109.4929 107.1193 113.1633 109.1554 108.9865 109.6909 109.3031 106.3095 113.344 111.9365 110.3212 108.429 106.4373 105.9667 121.5522 111.0637 127.3669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A95 A96 A97 12 15 12 15 19 15 19 17 19 2 1 2 -1 -1 -2 178.7627 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 178.3001 179.7938 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 52 52 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 17 17 17 44 44 44 45 45 45 16 16 16 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 16 16 50 50 51 1 1 3 3 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 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 20 20 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 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 2 18 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 15 39 40 15 39 40 15 39 40 41 42 43 41 42 43 41 42 43 14 48 49 14 48 49 14 48 49 18 46 47 18 46 47 18 46 47 19 48 49 19 48 49 19 48 49 20 50 51 20 50 51 20 50 51 1 2 1 2 1 0.9224 -177.6727 -179.8952 -58.0012 58.4462 -57.7504 64.1435 -179.4091 58.1403 -179.9657 -63.5183 -179.8783 57.9721 -57.6791 57.7953 -64.3543 179.9945 -57.8972 179.9532 64.302 -179.4338 -58.0133 57.9832 58.6871 -179.8924 -63.896 -57.2477 64.1728 -179.8307 -179.9751 -57.8787 57.8402 -57.8531 64.2434 179.9623 57.9481 -179.9554 -64.2366 179.0217 57.0633 -59.1256 57.632 -64.3265 179.4846 -58.4873 179.5542 63.3653 179.9817 57.8983 -57.9286 57.8746 -64.2089 179.9642 -57.8322 -179.9156 64.2575 179.6428 -58.3004 58.6053 -58.6171 63.4397 -179.6545 57.7039 179.7607 -63.3335 -179.8935 57.9129 -57.7383 -57.7524 -179.946 64.4028 57.9486 -64.245 -179.8962 62.1113 -59.7394 -175.6567 -60.242 177.9073 61.99 -175.9691 62.1803 -53.737 -59.5849 -179.8276 59.9392 62.3696 -57.873 -178.1062 178.4978 58.2551 -61.9781 -19.0316 102.9326 -139.9325 101.8871 -136.1488 -19.0139 -141.2806 -19.3165 97.8184 179.6837 58.5796 -58.2207 -58.9144 179.9815 63.1811 58.7808 -62.3233 -179.1236 63.199 -59.2525 -174.9682 -58.6272 178.9212 63.2056 -175.1332 62.4152 -53.3004 71.8197 -51.205 -168.9397 -166.6497 70.3255 -47.4092 -50.019 -173.0438 69.2215 -160.2105 21.2958 -35.2725 146.2338 78.3438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,15,19,17,14,16,18,20,1,2/CRV:12.2,13.2,18.3,20.1/rA:52OO1CCCCCCCCCCCCC2CCCC2C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s14;s14;s16;s15s17;s1s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4329374 0.1059100 0.0889114 -9.90357 -9.90181 -9.89878 -9.88289 -9.88132 -9.88052 -9.87733 -9.87341 -9.87136 -9.86883 -9.86806 -9.86654 -9.86644 -9.86598 -9.85779 -1.03713 -0.94835 -0.75012 -0.72922 -0.72016 -0.70954 -0.69804 -0.67491 -0.65072 -0.63248 -0.61154 -0.59009 -0.56485 -0.55113 -0.52379 -0.51686 -0.50583 -0.49735 -0.49401 -0.46187 -0.43865 -0.42874 -0.42202 -0.41493 -0.41281 -0.39878 -0.39607 -0.38783 -0.37758 -0.37598 -0.37094 -0.36451 -0.35957 -0.35292 -0.34722 -0.34600 -0.33273 -0.32720 -0.32266 -0.31813 -0.31122 -0.30068 -0.29781 -0.29409 -0.29338 -0.28581 -0.27994 -0.27518 -0.27365 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AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,15,19,17,14,16,18,20,1,2/CRV:12.2,13.2,18.3,20.1/rA:52OO1CCCCCCCCCCCCC2CCCC2C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s14;s14;s16;s15s17;s1s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3991055 0.1031248 0.0844560 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= 250 250 250 250 251 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 17020 NPrTT= 83952 LenC2= 13462 LenP2D= 40242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.07D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 252 252 252 252 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -853.768095663125 -853.979332635689 -0.211236972564 -854.228888141852 -0.249555506163 -852.973762761971 1.255125379881 -854.191818893301 -1.218056131329 -854.346289055005 -0.154470161704 -854.346562880958 -0.000273825953 -854.346931252037 -0.000368371079 -854.346939246565 -0.000007994528 -854.346988895518 -0.000049648952 -854.346989018755 -0.000000123237 -854.346989071547 -0.000000052793 -854.346989149814 -0.000000078267 -854.346989166405 -0.000000016591 -854.346989166753 -0.000000000348 -854.346989166796 -0.000000000043 -854.346989166804 -0.000000000009 -854.346989167 17 8.505073438519e+02 -4.990403811627e+03 1.784264861464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353280. IVT= 230910 IEndB= 230910 NGot= 939524096 MDV= 327475497 LenX= 327475497 LenY= 327405360 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.24672216e-01 6.19539060e-01 9.30031265e-03 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 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 -0.008682475 0.024050092 0.017553593 0.030880846 -0.058988576 -0.007163845 -0.001609718 0.002929199 0.006289019 -0.000291930 0.003063932 -0.006025412 0.000891101 -0.003763626 -0.005679509 -0.001381186 0.003932527 0.005724675 -0.001072878 0.003915664 0.005570364 -0.002323803 0.001569205 -0.004727684 0.002279868 -0.003262201 -0.005096809 0.001739353 -0.003603543 0.000489356 0.000940076 0.000796566 0.000641684 -0.001120306 -0.022184732 0.004196400 0.005685553 0.000578854 -0.001886678 -0.000389236 0.004681387 0.003038077 0.010842728 -0.030145947 0.007369870 -0.000299102 -0.007084717 -0.007900328 -0.017072229 0.014065148 -0.001538252 0.001731149 0.010334975 -0.013682953 -0.016117229 0.027655186 -0.006596377 -0.019735973 0.047728394 0.004848087 0.001380302 -0.002164869 0.000831346 -0.000565632 0.001601637 -0.001658798 0.000948125 -0.002423301 0.002045891 0.001352406 -0.004666748 -0.001294768 0.000673846 -0.001629405 0.001412133 -0.000588236 0.001416629 -0.001230927 -0.000645768 0.001576671 -0.001673212 0.000666743 -0.002877883 0.000735962 0.000695163 -0.001701071 0.001161693 -0.000557940 0.001545746 -0.001461242 0.001202817 -0.002561067 -0.001450479 0.000613499 -0.002495788 0.001861516 0.000660429 -0.001626158 0.001502528 -0.000666799 0.001884037 -0.001257765 -0.000651998 0.000854574 0.000046496 0.000890437 -0.001450086 0.001331436 -0.001164902 0.000645322 -0.000805440 -0.000456905 -0.001257304 0.000743601 0.001159114 -0.000077906 -0.003180646 0.001022586 0.002238926 0.000955927 -0.002830459 0.006354325 -0.000391865 0.006787126 0.000342249 -0.002781993 0.000451372 -0.002311059 0.006506003 -0.000554793 -0.001375259 -0.001180394 -0.000078559 0.001473318 -0.001461200 -0.001297677 0.001232544 0.000503640 -0.001039809 0.003595681 0.001690142 0.001275309 0.001357970 0.002248533 0.002586895 -0.000088539 -0.001837706 0.002636954 -0.006494619 0.001814227 -0.000526065 -0.003204125 0.002635878 0.001727811 -0.003982229 -0.001783794 0.058988576 0.008962060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -854.360930198085 -854.361320327650 -0.000390129564 -854.361321409060 -0.000001081410 -854.361516514023 -0.000195104963 -854.361504631710 0.000011882313 -854.361517277840 -0.000012646130 -854.361517879266 -0.000000601426 -854.361517903384 -0.000000024118 -854.361517905211 -0.000000001827 -854.361517905452 -0.000000000241 -854.361517905571 -0.000000000120 -854.361517906 11 8.496654293971e+02 -4.929927142378e+03 1.754470724381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353280. IVT= 230910 IEndB= 230910 NGot= 939524096 MDV= 327475497 LenX= 327475497 LenY= 327405360 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814494 -18.772267 -10.042367 -9.920821 -9.914891 -9.907894 -9.898860 -9.898157 -9.888812 -9.887048 -9.885267 -9.882633 -9.879319 -9.877944 -9.876313 -9.875163 -9.873506 -9.871789 -9.869846 -9.867338 -1.020624 -0.940439 -0.741650 -0.723976 -0.717583 -0.704313 -0.695867 -0.672861 -0.648568 -0.631829 -0.610422 -0.590865 -0.560699 -0.551285 -0.521814 -0.516812 -0.505003 -0.498367 -0.495174 -0.456838 -0.433983 -0.426024 -0.422568 -0.416187 -0.408780 -0.398769 -0.396151 -0.387289 -0.376711 -0.370934 -0.370756 -0.364472 -0.357680 -0.352555 -0.347570 -0.344547 -0.333602 -0.328515 -0.325202 -0.321169 -0.310331 -0.300873 -0.297638 -0.295146 -0.292773 -0.284824 -0.280429 -0.279198 -0.277789 -0.271629 -0.267234 -0.263452 -0.262591 -0.256293 -0.243233 -0.238281 -0.207192 -0.205390 -0.055748 0.026228 0.032930 0.036425 0.082245 0.089100 0.092063 0.095073 0.095494 0.101534 0.109301 0.119112 0.119348 0.122945 0.129912 0.136429 0.143740 0.145465 0.147002 0.149020 0.152940 0.155865 0.158765 0.161280 0.164783 0.166229 0.172363 0.176075 0.180979 0.182510 0.184285 0.185552 0.188393 0.194649 0.195285 0.199437 0.202858 0.204075 0.206465 0.210003 0.215683 0.220137 0.221845 0.227965 0.233838 0.239082 0.241919 0.246402 0.250808 0.254068 0.255401 0.268026 0.269912 0.273229 0.281623 0.283521 0.286255 0.289131 0.292897 0.294718 0.308743 0.314024 0.314928 0.316649 0.322065 0.329451 0.339017 0.348870 0.350717 0.359161 0.363217 0.370982 0.374139 0.377048 0.388399 0.390828 0.393123 0.401478 0.416787 0.420751 0.426588 0.431415 0.436028 0.446647 0.456767 0.469338 0.472065 0.475957 0.480330 0.491134 0.500404 0.505329 0.506392 0.515853 0.525720 0.535653 0.543817 0.549616 0.568859 0.572731 0.584014 0.590143 0.615743 0.628733 0.632907 0.660495 0.665452 0.726859 0.735322 0.762312 0.793785 0.815409 0.825552 0.832499 0.848979 0.854409 0.888187 0.890983 0.900755 0.910022 0.910776 0.935191 0.948514 0.965660 0.972686 0.981322 0.992283 0.996821 1.002136 1.007818 1.016203 1.029379 1.035995 1.070768 1.074222 1.084071 1.088078 1.104415 1.106670 1.112563 1.120337 1.126855 1.132508 1.145816 1.155101 1.159004 1.183500 1.188402 1.190411 1.201850 1.217896 1.230571 1.234736 1.260195 1.273943 1.295486 1.303647 1.321923 1.336829 1.360058 1.395837 1.412111 1.481797 1.571683 1.581130 1.720696 22.361514 22.410301 22.501856 22.541171 22.559783 22.583872 22.605861 22.620082 22.635680 22.652021 22.658007 22.664009 22.675033 22.681496 22.695514 22.704361 22.714619 22.882479 41.448277 41.537587 29.116149 29.116702 15.958060 15.956064 15.958177 15.958072 15.958128 15.958306 15.947360 15.958695 15.958396 15.958938 15.958381 15.958159 15.958141 15.957743 15.958133 15.958181 15.957667 15.957597 2.511368 2.859744 1.390618 1.357097 1.350545 1.463846 1.369857 1.412871 1.555268 1.489161 1.569674 1.507453 1.568984 1.556121 1.470451 1.474389 1.180116 1.287123 1.206276 1.363598 1.280535 1.235892 1.407943 1.078068 1.420686 1.055481 1.008962 0.999884 1.014687 1.403443 1.026217 1.136993 1.505505 1.156448 1.035423 1.353221 1.802056 1.230553 1.202093 1.064383 1.354672 1.174392 1.099017 1.253016 1.201898 1.305291 2.177107 1.399762 1.145892 1.183422 1.056275 1.170161 1.040870 1.039304 1.544177 2.408432 1.263051 1.185892 2.260519 1.416055 1.479282 1.392982 1.150671 1.208263 0.989552 1.098116 0.968656 1.014878 1.072778 1.155599 1.093986 1.148632 1.328396 1.180980 1.133167 1.298574 1.195148 1.408178 1.215820 0.994660 1.182833 1.323518 1.048466 1.450573 1.155504 1.137832 1.154418 1.013601 1.099603 1.235920 1.130785 1.245253 1.306800 1.287051 1.212855 1.259938 1.249946 1.178401 1.308909 1.361803 1.442546 1.278595 1.289993 1.285218 1.531408 1.557157 1.553326 1.548964 1.499738 1.379257 1.476191 1.404543 1.382008 1.339634 1.678774 1.355813 1.490632 1.437084 1.469467 1.215750 1.164907 1.431420 1.274124 1.377729 1.523861 1.560725 1.545582 1.608418 1.556226 1.469015 1.921524 1.607308 1.866503 1.596997 1.763184 2.039811 1.857696 2.087823 1.867417 1.916505 2.235514 1.885473 2.116192 2.180253 1.760306 2.306075 2.213505 2.359934 1.835666 2.410824 2.452406 2.666721 2.719462 1.634532 2.175473 1.412983 1.472431 2.085399 1.637520 1.721671 2.306170 1.814253 2.271290 2.259865 2.030419 2.290951 2.129852 2.358449 2.540466 2.684660 2.795799 2.017785 2.591452 3.066183 3.045488 2.983921 3.387589 3.099484 2.890733 2.907737 3.150795 3.140278 3.177218 2.832029 2.794980 2.981602 3.117650 3.060330 2.858090 2.949890 2.807750 2.766256 2.773571 2.773977 2.600755 2.621659 2.702752 2.617475 2.684565 2.641241 2.603471 2.614632 2.610987 2.690962 2.575323 2.575297 2.574154 2.583594 3.009623 2.674233 2.737933 2.812433 2.696379 2.853585 2.826242 2.775233 2.818536 2.999717 2.732568 2.768848 2.775919 2.921270 4.703690 5.187512 57.401451 57.386951 57.416255 57.411902 57.414023 57.414955 57.409560 57.405856 57.402934 57.393879 57.382927 57.382294 57.377065 57.376880 57.376508 57.375354 57.372570 57.445904 105.854898 105.842432 8.496654293971D+02 PT8356.700S 2017-12-17T03:38:38.000+01:00 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 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 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|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 1.13233 0.85941 0.95346 0.87063 1.23194 1.21608 1.01356 0.48092 0.44061 0.21872 1.13243 0.85921 0.97248 0.83301 1.04868 1.08712 1.28256 0.31239 0.23419 0.43929 1.17429 0.81419 0.72361 0.61015 0.87597 0.89435 0.89064 0.07151 0.17145 0.17235 1.17426 0.81415 0.71994 0.63505 0.86686 0.91666 0.88543 0.05469 0.18614 0.15861 1.17429 0.81420 0.72419 0.60986 0.87091 0.89865 0.89088 0.06441 0.17649 0.16841 1.17429 0.81419 0.72409 0.60958 0.87200 0.89710 0.89196 0.06401 0.16907 0.17161 1.17429 0.81420 0.72444 0.60919 0.87303 0.89659 0.89145 0.06605 0.16597 0.16638 1.17427 0.81417 0.72248 0.62300 0.86552 0.91231 0.88810 0.06107 0.17443 0.15364 1.17430 0.81422 0.72545 0.60397 0.87006 0.89793 0.89120 0.05417 0.16742 0.16161 1.17431 0.81420 0.72524 0.61800 0.85056 0.90786 0.89662 0.03811 0.18439 0.17223 1.17429 0.81427 0.72494 0.59860 0.86711 0.89826 0.89436 0.07062 0.15521 0.16245 1.17422 0.81423 0.72536 0.64209 0.89707 0.87999 0.92418 0.11400 0.13605 0.19362 1.17423 0.81433 0.72659 0.67196 0.90247 0.90422 0.91157 0.19195 0.19978 0.21385 1.17430 0.81424 0.72611 0.61737 0.86982 0.88751 0.90137 0.06931 0.13670 0.16890 1.17447 0.81374 0.74738 0.28085 0.83350 0.92976 0.81287 0.16251 0.07174 0.17680 1.17427 0.81424 0.72306 0.63127 0.86105 0.90831 0.89576 0.07617 0.16115 0.15962 1.17421 0.81425 0.72535 0.64306 0.90875 0.86139 0.93173 0.14876 0.07872 0.20652 1.17422 0.81420 0.72603 0.65106 0.89713 0.91465 0.88529 0.12880 0.15066 0.12994 1.17443 0.81376 0.74308 0.28670 0.83837 0.93271 0.81774 0.16626 0.06581 0.19132 1.17463 0.81388 0.81578 0.21676 0.78527 0.81810 0.85329 0.15226 0.09307 0.09729 0.51635 0.29200 0.51601 0.29017 0.51618 0.29751 0.50956 0.23760 0.51567 0.28904 0.51522 0.28647 0.51592 0.29177 0.51667 0.29645 0.51541 0.29119 0.51547 0.29140 0.51150 0.24754 0.51581 0.29542 0.51519 0.29363 0.51524 0.29412 0.51388 0.27811 0.51578 0.28599 0.51520 0.28879 0.51515 0.28845 0.50615 0.26883 0.50684 0.26678 0.51531 0.27225 0.51597 0.26709 0.51526 0.27191 0.51346 0.26114 0.51507 0.28007 0.51421 0.27182 0.50783 0.24074 0.50662 0.27057 0.50630 0.26202 0.50521 0.25942 0.50513 0.25692 0.47376 0.15420 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 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 -0.417674 -0.201376 -0.398513 -0.411788 -0.392300 -0.387892 -0.381589 -0.388983 -0.360318 -0.381522 -0.360106 -0.500803 -0.710952 -0.365643 -0.003629 -0.404904 -0.492728 -0.471990 -0.030188 0.179673 0.191647 0.193812 0.186305 0.252841 0.195293 0.198303 0.192317 0.186876 0.193401 0.193134 0.240966 0.188771 0.191173 0.190636 0.208011 0.198224 0.196018 0.196406 0.225022 0.226381 0.212440 0.216936 0.212825 0.225399 0.204858 0.213971 0.251423 0.222802 0.231687 0.235367 0.237946 0.372040 0.00000 -9.90789 -9.89886 -9.89816 -9.88881 -9.88705 -9.88527 -9.88263 -9.87932 -9.87794 -9.87631 -9.87516 -9.87351 -9.87179 -9.86985 -9.86734 -1.02062 -0.94044 -0.74165 -0.72398 -0.71758 -0.70431 -0.69587 -0.67286 -0.64857 -0.63183 -0.61042 -0.59086 -0.56070 -0.55128 -0.52181 -0.51681 -0.50500 -0.49837 -0.49517 -0.45684 -0.43398 -0.42602 -0.42257 -0.41619 -0.40878 -0.39877 -0.39615 -0.38729 -0.37671 -0.37093 -0.37076 -0.36447 -0.35768 -0.35255 -0.34757 -0.34455 -0.33360 -0.32851 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0.61574 0.62873 0.63291 0.66050 0.66545 0.72686 0.73532 0.76231 0.79378 0.81541 0.82555 0.83250 0.84898 0.85441 0.88819 0.89098 0.90075 0.91002 0.91078 0.93519 0.94851 0.96566 0.97269 0.98132 0.99228 0.99682 1.00214 1.00782 1.01620 1.02938 1.03599 1.07077 1.07422 1.08407 1.08808 1.10441 1.10667 1.11256 1.12034 1.12686 1.13251 1.14582 1.15510 1.15900 1.18350 1.18840 1.19041 1.20185 1.21790 1.23057 1.23474 1.26019 1.27394 1.29549 1.30365 1.32192 1.33683 1.36006 1.39584 1.41211 1.48180 1.57168 1.58113 1.72070 22.36151 22.41030 22.50186 22.54117 22.55978 22.58387 22.60586 22.62008 22.63568 22.65202 22.65801 22.66401 22.67503 22.68150 22.69551 22.70436 22.71462 22.88248 41.44828 41.53759 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81449 -18.77227 -10.04237 -9.92082 -9.91489 -9.90789 -9.89886 -9.89816 -9.88881 -9.88705 -9.88527 -9.88263 -9.87932 -9.87794 -9.87631 -9.87516 -9.87351 -9.87179 -9.86985 -9.86734 -1.02062 -0.94044 -0.74165 -0.72398 -0.71758 -0.70431 -0.69587 -0.67286 -0.64857 -0.63183 -0.61042 -0.59086 -0.56070 -0.55128 -0.52181 -0.51681 -0.50500 -0.49837 -0.49517 -0.45684 -0.43398 -0.42602 -0.42257 -0.41619 -0.40878 -0.39877 -0.39615 -0.38729 -0.37671 -0.37093 -0.37076 -0.36447 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|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 1.13239 0.85935 0.95571 0.88939 1.06324 1.15915 1.21801 0.28425 0.39367 0.46000 1.13253 0.85915 0.97530 0.85905 1.21994 1.09353 1.06412 0.40548 0.25355 0.37314 1.17431 0.81421 0.72360 0.61701 0.86681 0.89873 0.88439 0.06857 0.17912 0.16040 1.17429 0.81418 0.72116 0.63442 0.86146 0.91488 0.88059 0.05662 0.18390 0.15059 1.17431 0.81421 0.72383 0.61667 0.86379 0.90067 0.88520 0.06226 0.18135 0.15886 1.17431 0.81421 0.72361 0.61944 0.86529 0.89909 0.88542 0.06336 0.17163 0.16331 1.17431 0.81421 0.72394 0.61694 0.86504 0.90079 0.88468 0.06381 0.17296 0.15565 1.17429 0.81420 0.72236 0.62727 0.86003 0.91907 0.87985 0.05857 0.18053 0.13840 1.17432 0.81423 0.72498 0.61089 0.86332 0.90036 0.88475 0.05310 0.17369 0.15378 1.17433 0.81422 0.72518 0.62428 0.84464 0.90999 0.88920 0.04221 0.18451 0.16714 1.17431 0.81428 0.72455 0.60662 0.85917 0.90229 0.88686 0.06914 0.16669 0.15253 1.17426 0.81424 0.72592 0.64852 0.88986 0.86557 0.92585 0.11547 0.14318 0.18694 1.17427 0.81436 0.72501 0.68385 0.89445 0.90243 0.90116 0.18889 0.20879 0.20395 1.17432 0.81426 0.72571 0.62505 0.88681 0.88094 0.88099 0.12196 0.12818 0.12811 1.17452 0.81383 0.74629 0.33913 0.81857 0.91512 0.80389 0.16495 0.04601 0.19662 1.17428 0.81427 0.72264 0.63135 0.88191 0.90014 0.88041 0.11597 0.13272 0.11374 1.17425 0.81425 0.72583 0.65002 0.90011 0.84460 0.93756 0.14848 0.08382 0.20409 1.17424 0.81419 0.72678 0.65027 0.85403 0.92290 0.91011 0.09269 0.15801 0.18806 1.17449 0.81384 0.74303 0.34336 0.82558 0.91528 0.80636 0.16956 0.04133 0.20827 1.17473 0.81396 0.81415 0.24112 0.85573 0.80531 0.74699 0.12091 0.06157 0.17215 0.51411 0.29857 0.51401 0.29527 0.51415 0.30176 0.51211 0.25654 0.51387 0.29467 0.51400 0.29837 0.51390 0.29465 0.51426 0.30611 0.51367 0.29740 0.51375 0.29802 0.51134 0.24805 0.51385 0.30455 0.51355 0.29848 0.51372 0.30156 0.51363 0.28224 0.51435 0.29016 0.51422 0.29163 0.51417 0.29075 0.50836 0.26584 0.50903 0.26362 0.51103 0.28037 0.51146 0.27404 0.51097 0.27921 0.51278 0.25639 0.51419 0.29310 0.51360 0.28674 0.50903 0.24423 0.50875 0.26955 0.50878 0.25885 0.50692 0.25146 0.50521 0.24051 0.47338 0.15203 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 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 -0.415162 -0.235791 -0.387156 -0.392092 -0.381144 -0.379675 -0.372325 -0.374563 -0.353440 -0.375696 -0.356430 -0.489807 -0.697151 -0.366314 -0.018938 -0.367430 -0.483022 -0.491286 -0.041106 0.193376 0.187320 0.190722 0.184087 0.231351 0.191459 0.187626 0.191457 0.179637 0.188929 0.188231 0.240604 0.181602 0.187966 0.184718 0.204138 0.195493 0.194143 0.195083 0.225801 0.227357 0.208601 0.214499 0.209823 0.230822 0.192713 0.199657 0.246739 0.221700 0.232369 0.241627 0.254284 0.374593 0.00000 -1.89920240e-01 6.27758178e-01 -1.90255801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4827 1.5956 -0.4836 1.7357 -124.3115 -118.6665 -124.2534 -5.6437 2.4505 -0.3914 -1.9010 3.7439 -1.8429 -5.6437 2.4505 -0.3914 -102.1284 -11.9143 6.9062 -38.6330 45.1107 -2.3298 -27.3189 13.6581 6.5999 -0.4328 -13904.9128 -3283.5291 -421.0955 -355.8220 -59.7272 29.0496 5.4212 -14.2664 -23.4978 -2715.8875 -2350.2781 -596.2004 -13.7190 22.3531 -32.3177 0 -854.3615179 6.047E-9 1.567E-5 -1.4133516,2.7835329,-1.3701813,-4.1959859,1.8219202,-0.2910193 C01 [X(C18H32O2)] -0.1899202 0.6277582 -0.1902558 @ -0.000042440 -0.000048658 -0.000024547 0.000013583 -0.000065392 0.000003273 0.000008128 -0.000006046 -0.000012176 -0.000013800 -0.000000258 -0.000009848 0.000010332 0.000005180 0.000004389 0.000023767 0.000004596 -0.000005349 -0.000007729 -0.000000197 0.000000634 -0.000020507 -0.000008617 -0.000001620 0.000005237 0.000001395 0.000004246 0.000026176 0.000021644 0.000003849 -0.000003953 0.000001001 -0.000001035 -0.000015141 -0.000015469 0.000008855 0.000008113 0.000005388 0.000005301 0.000009320 -0.000002397 -0.000019486 0.000004818 0.000026747 0.000004931 -0.000033627 -0.000007318 0.000019605 -0.000014539 -0.000005558 0.000013428 0.000000936 0.000000701 0.000007899 0.000020700 -0.000025886 -0.000023015 0.000005317 0.000133552 0.000007893 -0.000000719 0.000006855 0.000002751 0.000000221 -0.000003698 0.000006139 0.000003746 0.000002728 0.000003509 0.000003653 -0.000002922 0.000007183 -0.000002004 0.000000737 -0.000002010 -0.000006256 0.000001049 -0.000001856 0.000000930 -0.000006650 -0.000000942 -0.000001810 0.000005905 -0.000000287 0.000002262 0.000005655 -0.000000390 0.000003225 -0.000001711 0.000004233 0.000003393 -0.000001974 0.000004707 -0.000002778 0.000002642 -0.000003751 -0.000000908 0.000004027 -0.000001695 -0.000003150 0.000003480 0.000000097 -0.000006043 -0.000004787 0.000006051 -0.000000407 -0.000002823 0.000006170 0.000000789 0.000001038 0.000004559 0.000002032 0.000005883 0.000002122 -0.000001121 -0.000002127 -0.000004233 -0.000002999 -0.000000217 -0.000000867 -0.000001690 0.000000348 0.000000590 -0.000002807 0.000004210 0.000004197 -0.000002907 0.000006571 -0.000003175 -0.000003110 -0.000006304 0.000000555 -0.000000228 0.000003667 -0.000000878 -0.000000900 -0.000003688 -0.000005746 0.000014395 0.000009616 0.000001718 0.000008316 -0.000009963 -0.000002594 -0.000002637 0.000000777 -0.000003353 -0.000004533 -0.000016215 0.000002590 0.000020305 -0.000006751 -0.000011351 -0.000000951 -0.000009766 -0.000001270 248.19139999999987 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,15,19,17,14,16,18,20,1,2/CRV:12.2,13.2,18.3,20.1/rA:52OO1CCCCCCCCCCCCC2CCCC2C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s14;s14;s16;s15s17;s1s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000235711 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,15,19,17,14,16,18,20,1,2/CRV:12.2,13.2,18.3,20.1/rA:52OO1CCCCCCCCCCCCC2CCCC2C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s14;s14;s16;s15s17;s1s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7566.inp" -scrdir="/scratch/" chk=000235711-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 000235711 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000016 0.044669 0.009904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.642154e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1471.4294917653 264 608 264 78 78 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 52 52 52 1.00e+00 60 F C18H32O2 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 0 248.19139999999987 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,15,19,17,14,16,18,20,1,2/CRV:12.2,13.2,18.3,20.1/rA:52OO1CCCCCCCCCCCCC2CCCC2C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s14;s14;s16;s15s17;s1s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3991055 0.1031248 0.0844560 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= 17020 NPrTT= 83952 LenC2= 13462 LenP2D= 40242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.07D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 252 252 252 252 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -853.802265401676 -853.999307735777 -0.197042334101 -854.173882295852 -0.174574560075 -852.610114165478 1.563768130374 -854.182731434526 -1.572617269047 -854.359599010828 -0.176867576302 -854.360180078064 -0.000581067236 -854.361291480608 -0.001111402544 -854.361324324155 -0.000032843547 -854.361511000501 -0.000186676346 -854.361503644168 0.000007356333 -854.361511775301 -0.000008131133 -854.361511980856 -0.000000205555 -854.361512010979 -0.000000030123 -854.361512013096 -0.000000002117 -854.361512013637 -0.000000000541 -854.361512013642 -0.000000000005 -854.361512014 17 8.496654608261e+02 -4.929927212064e+03 1.754470747459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353728. IVT= 231358 IEndB= 231358 NGot= 939524096 MDV= 327475049 LenX= 327475049 LenY= 327404912 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= 34980 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621137479. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 2.48D+02 6.08D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 7.51D+01 3.23D+00. 156 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.69D-01 3.92D-02. 154 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 4.00D-05 4.59D-04. 61 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.47D-09 3.71D-06. 4 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 8.52D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 687 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.708 -2.208 213.147 0.342 -3.418 155.359 294.598 28.052 373.076 3.393 -2.907 264.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4250.700S 2017-12-17T03:56:34.000+01:00 -18.81449 -18.77227 -10.04237 -9.92082 -9.91489 -9.90789 -9.89886 -9.89816 -9.88881 -9.88705 -9.88527 -9.88263 -9.87932 -9.87794 -9.87631 -9.87516 -9.87351 -9.87179 -9.86985 -9.86734 -1.02062 -0.94044 -0.74165 -0.72398 -0.71758 -0.70431 -0.69587 -0.67286 -0.64857 -0.63183 -0.61042 -0.59086 -0.56070 -0.55128 -0.52181 -0.51681 -0.50500 -0.49837 -0.49517 -0.45684 -0.43398 -0.42602 -0.42257 -0.41619 -0.40878 -0.39877 -0.39615 -0.38729 -0.37671 -0.37093 -0.37076 -0.36447 -0.35768 -0.35255 -0.34757 -0.34455 -0.33360 -0.32851 -0.32520 -0.32117 -0.31033 -0.30087 -0.29764 -0.29515 -0.29277 -0.28482 -0.28043 -0.27920 -0.27779 -0.27163 -0.26723 -0.26345 -0.26259 -0.25629 -0.24323 -0.23828 -0.20719 -0.20539 -0.05575 0.02623 0.03293 0.03642 0.08224 0.08910 0.09206 0.09507 0.09549 0.10153 0.10930 0.11911 0.11935 0.12295 0.12991 0.13643 0.14374 0.14547 0.14700 0.14902 0.15294 0.15587 0.15876 0.16128 0.16478 0.16623 0.17236 0.17607 0.18098 0.18251 0.18428 0.18555 0.18839 0.19465 0.19529 0.19944 0.20286 0.20408 0.20647 0.21000 0.21568 0.22014 0.22185 0.22797 0.23384 0.23908 0.24192 0.24640 0.25081 0.25407 0.25540 0.26803 0.26991 0.27323 0.28162 0.28352 0.28626 0.28913 0.29290 0.29472 0.30874 0.31403 0.31493 0.31665 0.32207 0.32945 0.33902 0.34887 0.35072 0.35916 0.36322 0.37098 0.37414 0.37705 0.38840 0.39083 0.39312 0.40148 0.41679 0.42075 0.42659 0.43142 0.43603 0.44665 0.45677 0.46934 0.47207 0.47596 0.48033 0.49114 0.50040 0.50533 0.50639 0.51585 0.52572 0.53565 0.54382 0.54962 0.56886 0.57273 0.58401 0.59014 0.61574 0.62873 0.63291 0.66050 0.66545 0.72686 0.73533 0.76231 0.79379 0.81541 0.82555 0.83250 0.84898 0.85441 0.88819 0.89098 0.90075 0.91002 0.91078 0.93519 0.94851 0.96566 0.97269 0.98132 0.99228 0.99682 1.00214 1.00782 1.01620 1.02938 1.03600 1.07077 1.07422 1.08407 1.08808 1.10442 1.10667 1.11256 1.12034 1.12685 1.13251 1.14582 1.15510 1.15900 1.18350 1.18840 1.19041 1.20185 1.21790 1.23057 1.23474 1.26019 1.27394 1.29549 1.30365 1.32192 1.33683 1.36006 1.39584 1.41211 1.48180 1.57168 1.58113 1.72070 22.36151 22.41030 22.50186 22.54117 22.55978 22.58387 22.60586 22.62008 22.63568 22.65202 22.65801 22.66401 22.67503 22.68150 22.69551 22.70436 22.71462 22.88248 41.44828 41.53759 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 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 -0.415164 -0.235794 -0.387155 -0.392091 -0.381142 -0.379677 -0.372324 -0.374564 -0.353441 -0.375679 -0.356428 -0.489815 -0.697150 -0.366333 -0.018936 -0.367424 -0.483005 -0.491279 -0.041104 0.193380 0.187319 0.190722 0.184088 0.231349 0.191459 0.187624 0.191459 0.179637 0.188927 0.188231 0.240601 0.181603 0.187968 0.184717 0.204134 0.195490 0.194143 0.195081 0.225801 0.227357 0.208600 0.214498 0.209822 0.230823 0.192715 0.199654 0.246737 0.221695 0.232367 0.241625 0.254283 0.374592 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 O O C C C C C C C C C C C C C C C C C C -0.040571 -0.235794 -0.009113 0.023346 -0.002059 -0.008581 0.004835 0.047640 0.019244 0.023945 0.032797 -0.036657 -0.064229 0.057205 -0.018936 0.078967 -0.028942 0.004630 -0.041104 0.193380 0.00000 1.88191945e-01 6.27292442e-01 1.93449452e-01 2.32707921e+02 -2.20827919e+00 2.13146931e+02 3.42322307e-01 -3.41789752e+00 1.55358646e+02 -3.4726 -2.8370 -0.0009 0.0003 0.0008 7.4316 11.8693 16.4751 29.3859 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5079 16.1996 29.1812 31.4799 35.8399 39.7062 46.6934 53.4078 72.7140 85.7654 92.3034 105.3400 115.7623 120.8694 143.3569 147.3651 158.9077 160.2828 192.7941 203.7436 230.0965 238.2612 246.6161 258.8573 286.1585 310.1978 347.9578 359.3617 391.1588 437.8727 469.8465 483.7967 501.8986 521.0962 556.4634 595.8045 648.4692 674.4108 720.5167 725.6475 733.1421 752.5193 759.6922 787.5862 799.3487 830.2445 842.8543 858.0036 885.3272 887.1485 904.6242 943.0276 973.6039 982.5470 997.7610 1005.4053 1019.4452 1025.7267 1035.3421 1040.1396 1060.5998 1066.1123 1078.1456 1079.1858 1080.3537 1082.1814 1091.3609 1109.2849 1121.0805 1160.0788 1168.4288 1176.4053 1182.3350 1189.0706 1207.9361 1218.5721 1238.5851 1240.2085 1249.2272 1253.4401 1265.2643 1275.5357 1276.8524 1284.2915 1286.2187 1286.4548 1294.1862 1298.6271 1308.0758 1311.5441 1317.0043 1326.0807 1330.2568 1347.3880 1351.6614 1357.3034 1359.2912 1363.8640 1365.8101 1387.5091 1438.2423 1456.7405 1458.7313 1459.1653 1460.3742 1460.6359 1461.9537 1463.7279 1465.4519 1471.0544 1471.7032 1477.2956 1477.7134 1482.2306 1487.3373 1489.9541 1663.5709 2274.3271 2944.0804 2947.0779 2948.3556 2950.2247 2956.0051 2958.4431 2961.4854 2962.4580 2963.1481 2967.0078 2970.4278 2970.8802 2975.9584 2980.7490 2983.7806 2987.6664 2991.8523 2995.5251 3000.8515 3009.6914 3012.1903 3016.6283 3020.9060 3032.2898 3035.9382 3040.1250 3050.1193 3051.5918 3067.2173 3067.2519 3069.1486 3508.1831 4.6739 4.5904 4.8270 5.3993 3.4273 2.4984 3.0280 3.1518 2.9125 1.9749 3.4561 3.0697 2.0393 2.1932 2.2142 2.6776 2.3876 2.1269 3.3422 3.4237 2.5756 1.1029 2.3401 2.5866 3.2764 3.5828 3.4724 3.6253 3.0344 3.7901 3.7190 2.9584 2.0481 3.1961 3.3629 2.6810 1.3934 2.2442 1.0612 1.0699 1.0991 1.2703 1.5981 1.2801 2.3105 1.4371 2.0486 1.4505 1.7616 1.8925 1.3710 1.9180 1.3940 3.1181 3.4665 3.0237 1.1734 3.0062 2.9566 1.9154 2.6798 2.7990 2.2074 2.0666 2.4274 2.3606 1.9105 1.5229 2.6140 2.3615 1.3858 1.1903 1.7246 1.2968 1.4943 1.3369 1.3446 1.2702 1.2929 1.6386 1.2831 1.2202 1.0650 1.2309 1.0711 1.1732 1.0880 1.1954 1.2152 1.2256 1.3508 1.4240 1.4343 1.5114 1.7237 1.6327 1.5887 1.7799 1.5099 1.2179 1.0905 1.0878 1.0745 1.0753 1.0740 1.0848 1.0784 1.0725 1.0665 1.0828 1.0920 1.0500 1.0763 1.0879 1.0870 1.0983 8.0283 11.6804 1.0589 1.0587 1.0589 1.0593 1.0609 1.0620 1.0609 1.0603 1.0612 1.0585 1.0368 1.0621 1.0622 1.0960 1.0633 1.0973 1.0935 1.0638 1.1015 1.0986 1.0987 1.1021 1.1001 1.1041 1.0969 1.1041 1.1035 1.0981 1.1007 1.1008 1.0994 1.0639 0.0004 0.0007 0.0024 0.0032 0.0026 0.0023 0.0039 0.0053 0.0091 0.0086 0.0173 0.0201 0.0161 0.0189 0.0268 0.0343 0.0355 0.0322 0.0732 0.0837 0.0803 0.0369 0.0839 0.1021 0.1581 0.2031 0.2477 0.2758 0.2735 0.4281 0.4837 0.4080 0.3040 0.5113 0.6135 0.5607 0.3452 0.6014 0.3246 0.3319 0.3481 0.4238 0.5434 0.4678 0.8698 0.5836 0.8574 0.6291 0.8135 0.8776 0.6611 1.0050 0.7785 1.7736 2.0332 1.8008 0.7185 1.8635 1.8673 1.2210 1.7760 1.8744 1.5118 1.4181 1.6693 1.6288 1.3407 1.1041 1.9356 1.8724 1.1147 0.9706 1.4205 1.0803 1.2846 1.1696 1.2153 1.1511 1.1888 1.5168 1.2103 1.1697 1.0230 1.1962 1.0440 1.1440 1.0737 1.1878 1.2251 1.2421 1.3804 1.4754 1.4954 1.6166 1.8554 1.7722 1.7295 1.9507 1.6595 1.3814 1.3291 1.3601 1.3471 1.3489 1.3496 1.3636 1.3580 1.3539 1.3495 1.3805 1.3936 1.3502 1.3847 1.4082 1.4168 1.4365 13.0905 35.5969 5.4074 5.4174 5.4235 5.4323 5.4616 5.4767 5.4820 5.4827 5.4898 5.4898 5.3902 5.5232 5.5426 5.7374 5.5774 5.7708 5.7672 5.6243 5.8444 5.8634 5.8733 5.9090 5.9150 5.9815 5.9567 6.0124 6.0485 6.0246 6.1009 6.1018 6.1013 7.7147 0.0170 0.0197 0.8197 0.2616 0.2776 0.0696 0.1624 0.2592 0.2007 0.2276 0.0191 0.3001 0.2435 0.6091 0.8961 2.6104 1.5657 0.7220 0.4457 0.0916 2.4534 0.0023 6.8048 0.9083 1.3683 0.9076 3.0404 0.2720 1.0108 15.6670 10.5126 0.1587 27.8787 6.9141 6.0628 6.2382 122.4100 0.2413 14.2647 2.5031 11.1099 4.1166 6.2795 2.1039 1.7900 1.0382 0.9014 2.0233 11.0263 4.8717 0.7042 1.2728 0.0228 1.9274 1.0808 1.0458 0.6374 136.7840 11.7270 85.9601 2.5576 1.7388 0.5360 1.7416 28.1547 3.2292 39.2798 1.0583 9.9507 5.0173 7.5665 1.5454 0.7087 9.9746 2.6292 1.9032 0.3838 1.8804 0.8245 5.3001 0.0936 0.0620 0.5119 5.9078 1.4200 1.2215 0.1604 0.2577 0.0679 4.0657 5.0658 7.9313 4.8257 0.8568 0.8536 0.6258 3.8792 35.4405 7.4533 11.2626 37.5507 6.1777 1.1692 1.8742 0.0625 9.7645 1.1175 0.4656 0.8223 3.5580 16.2084 10.2430 2.6875 1.2379 5.9699 28.1181 242.1919 1.6245 4.8085 14.4724 0.3962 2.1493 11.1586 5.6798 30.1708 52.2906 47.6193 147.8483 37.7815 95.0654 41.7964 0.6305 27.8908 5.2156 23.4855 23.1324 0.5394 24.4293 23.1590 2.3698 12.4337 39.2473 9.7432 57.7908 194.5887 17.1559 130.8805 16.5552 57.8947 18.0767 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 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