Gaussian 09 GINC-KIMIK2027 CBGUSER 000174280 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,14,12,9,7,8,13,10,6,4,11,3,5,2,1/E:(1,2)/CRV:3.3,9.3/rA:40OCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s4;s6s7;s5;s1s8s10;s2;s6;s10;s13;s13;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12537.inp" -scrdir="/scratch/" chk=000174280.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000174280 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 11 40 4 5 7 12 4 5 6 17 8 18 10 19 9 13 20 9 21 22 11 23 24 25 26 11 14 27 28 29 30 15 16 31 32 33 34 35 36 37 38 39 1.428 0.9725 1.5693 1.5769 1.5324 1.5183 1.5699 1.5828 1.5414 1.0911 1.54 1.0963 1.4997 1.0953 1.5369 1.5263 1.0988 1.529 1.0968 1.0969 1.54 1.0971 1.0956 1.096 1.0984 1.5042 1.3392 1.0958 1.0962 1.0923 1.0964 1.5273 1.5273 1.0982 1.085 1.0848 1.0952 1.0964 1.0938 1.0954 1.0958 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 7 4 4 4 5 5 6 2 2 2 3 3 8 2 2 2 3 3 10 3 3 3 9 9 13 2 2 2 9 9 21 4 4 4 11 11 23 6 6 6 7 7 25 5 5 11 1 1 1 8 8 10 2 2 2 28 28 29 6 6 6 15 15 16 10 10 32 13 13 13 34 34 35 13 13 13 37 37 38 1 2 2 2 2 2 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 40 5 7 12 7 12 12 5 6 17 6 17 17 3 8 18 8 18 18 3 10 19 10 19 19 9 13 20 13 20 20 9 21 22 21 22 22 11 23 24 23 24 24 7 25 26 25 26 26 11 14 14 8 10 27 10 27 27 28 29 30 29 30 30 15 16 31 16 31 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 107.5251 84.4691 112.5207 116.007 115.8865 116.9116 109.3215 84.2529 112.1569 111.0141 115.7672 116.0728 113.9313 84.4418 113.6621 114.9035 115.7073 115.6375 110.4454 83.7689 111.5786 116.2425 113.9304 115.1248 113.1011 109.8192 110.0667 108.3556 110.7876 108.6504 109.1083 110.1678 111.3276 109.9904 108.3876 109.9895 106.9114 111.4537 108.6278 109.829 109.8487 110.7427 106.1795 112.0141 111.2101 109.7847 109.5319 107.8235 106.2579 116.2023 119.6178 124.0035 109.3435 107.9064 107.0064 111.4063 109.6548 111.3914 110.5459 115.0881 110.4682 106.7792 107.3545 106.2216 110.6107 110.6208 109.9134 110.5508 107.2544 107.7903 120.8895 121.7062 117.4043 111.8189 110.5436 112.2703 107.3796 108.8894 105.64 111.3665 110.6591 111.9762 107.6696 108.3297 106.6233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 5 5 5 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 7 7 7 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 4 5 5 5 17 17 17 2 2 2 3 3 3 18 18 18 2 2 3 3 19 19 3 3 3 13 13 13 20 20 20 3 3 3 9 9 9 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 14 14 14 5 5 11 11 6 6 6 16 16 16 31 31 31 6 6 6 15 15 15 31 31 31 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 10 27 3 8 18 3 8 18 3 8 18 3 10 19 3 10 19 3 10 19 9 21 22 9 21 22 9 21 22 28 29 30 28 29 30 28 29 30 2 8 18 2 8 18 2 8 18 2 10 19 2 10 19 2 10 19 9 13 20 9 13 20 9 13 20 11 23 24 11 23 24 11 23 24 11 14 11 14 11 14 7 25 26 7 25 26 7 25 26 15 16 31 15 16 31 15 16 31 6 25 26 6 25 26 6 25 26 1 10 27 1 10 27 1 10 27 1 8 27 1 8 27 32 33 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -61.9138 176.7584 56.7811 -35.3516 80.3183 -151.0799 80.4142 -163.9159 -35.3142 -152.6562 -36.9863 91.6154 35.0693 -78.2347 150.0536 -77.3099 169.3861 37.6744 151.485 38.1811 -93.5307 -66.9324 172.7922 54.4763 27.9574 -92.318 149.3661 162.6474 42.372 -75.944 -69.7955 51.261 171.5253 -167.1135 -46.057 74.2073 58.7156 179.7721 -59.9636 35.2143 -78.4067 150.2117 -80.3018 166.0772 34.6956 150.9705 37.3496 -94.0321 -35.0689 75.8044 -151.1778 76.7898 -172.3369 -39.3191 -145.6783 -34.805 98.2128 67.0238 -170.7487 -51.5134 -27.3641 94.8634 -145.9014 -165.7959 -43.5684 75.6668 -61.3196 177.5193 61.7891 34.0504 -87.1107 157.1591 167.8362 46.6751 -69.0551 61.5244 -113.8416 -31.2162 153.4178 -165.1888 19.4452 -36.2017 -159.1397 83.5543 -157.9997 79.0623 -38.2437 82.1534 -40.7846 -158.0905 56.9263 179.7622 -61.322 178.5791 -58.585 60.3308 -61.8485 60.9874 179.9032 36.1267 160.0094 -84.771 158.1588 -77.9584 37.2612 -85.2825 38.6003 153.8199 -94.3865 24.7978 148.5785 26.06 145.2442 -90.9751 143.028 -97.7878 25.993 93.7337 -26.3028 -149.0933 -91.1263 148.8372 26.0467 177.5865 -2.4142 2.6028 -177.3978 46.1922 165.772 -76.5451 -76.6844 42.8953 160.5783 166.05 -74.3702 43.3128 -55.9323 -175.6573 65.5363 66.9385 -52.7866 -171.593 -176.1266 64.1483 -54.6581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9906 LenP2D= 33124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.00D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00337 0.00427 0.00467 0.00522 0.00530 0.00855 0.00963 0.01138 0.01726 0.02070 0.02445 0.02748 0.02896 0.02916 0.03050 0.03138 0.03391 0.03428 0.03544 0.03636 0.03736 0.03887 0.04029 0.04083 0.04670 0.04811 0.04866 0.04995 0.05098 0.05222 0.05256 0.05394 0.05428 0.05475 0.05551 0.05609 0.05650 0.05698 0.06111 0.07251 0.07332 0.07726 0.07933 0.08028 0.08350 0.08448 0.08832 0.09187 0.09441 0.10167 0.10833 0.11508 0.14483 0.14908 0.15536 0.15920 0.15961 0.16000 0.16000 0.16000 0.16000 0.16003 0.16018 0.16024 0.16058 0.16228 0.16550 0.17751 0.18811 0.19437 0.20764 0.21099 0.22606 0.22810 0.24315 0.26464 0.26860 0.27705 0.27876 0.28538 0.29053 0.30017 0.30540 0.30700 0.31096 0.31642 0.31904 0.33714 0.33873 0.33885 0.33979 0.34015 0.34038 0.34079 0.34094 0.34106 0.34120 0.34139 0.34158 0.34188 0.34196 0.34211 0.34234 0.34443 0.34465 0.34640 0.35139 0.35362 0.35414 0.36441 0.38997 0.52678 0.57732 RFO step: Lambda=-1.30658426D-07. 1 2 0.00061580 0.00000029 0.00000037 0.00000029 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 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 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 2.82499 1.87711 2.98838 3.02408 2.93642 2.89459 2.97424 2.99787 2.93167 2.07831 2.91611 2.09185 2.85885 2.08548 2.94125 2.95259 2.10555 2.92928 2.09471 2.09755 2.94890 2.09579 2.09306 2.08901 2.09512 2.89068 2.56301 2.09849 2.09331 2.08602 2.09193 2.92749 2.92858 2.10228 2.07176 2.07253 2.09372 2.09027 2.08577 2.09385 2.09018 2.08634 1.88003 1.48385 1.89343 2.09747 1.91976 2.08774 1.93562 1.49630 1.95851 2.01230 1.97907 2.00772 1.96548 1.51491 1.95719 2.02537 1.93685 2.04713 1.94568 1.49634 1.92706 2.04761 1.92715 2.07554 1.94699 1.89595 1.97097 1.87183 1.95390 1.90008 1.86812 1.96579 1.91459 1.88557 1.90639 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-1.35900 3.00063 0.74425 2.65421 0.73066 -1.52572 -1.13171 3.02406 1.00446 0.46314 -1.66427 2.59932 2.81216 0.68475 -1.33485 -1.22103 0.89531 2.98526 -3.00876 -0.89242 1.19753 1.01164 3.12798 -1.06526 0.53206 -1.43144 2.58753 -1.44975 2.86994 0.60572 2.55198 0.58849 -1.67573 -0.52579 1.39741 -2.60271 1.43577 -2.92421 -0.64115 -2.55026 -0.62706 1.65601 1.14289 -2.96166 -0.90810 -0.51726 1.66137 -2.56825 -2.83508 -0.65645 1.39712 -1.06433 3.10581 1.06573 0.59792 -1.51512 2.72798 2.91457 0.80153 -1.23856 1.07868 -2.05281 -0.54589 2.60581 -2.89497 0.25673 -0.59401 -2.75927 1.49744 -2.78257 1.33535 -0.69113 1.43884 -0.72642 -2.75290 1.10317 -3.03325 -0.96765 -3.03342 -0.88666 1.17894 -0.95262 1.19415 -3.02344 0.62324 2.79726 -1.46296 2.75525 -1.35392 0.66904 -1.48805 0.68597 2.70893 -1.61933 0.43353 2.57445 0.50392 2.55678 -1.58548 2.53444 -1.69588 0.44504 1.65011 -0.46040 -2.60092 -1.50127 2.67141 0.53089 3.12534 -0.04343 -0.00557 3.10885 1.06071 3.13882 -1.04662 -1.11188 0.96623 3.06398 3.12356 -1.08152 1.01622 -1.02980 -3.10944 1.07534 1.14575 -0.93388 -3.03229 -3.08849 1.11506 -0.98334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000015 0.004584 0.000616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.338665e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 11 40 4 5 7 12 4 5 6 17 8 18 10 19 9 13 20 9 21 22 11 23 24 25 26 11 14 27 28 29 30 15 16 31 32 33 34 35 36 37 38 39 1.4949 0.9933 1.5814 1.6003 1.5539 1.5318 1.5739 1.5864 1.5514 1.0998 1.5431 1.107 1.5128 1.1036 1.5564 1.5624 1.1142 1.5501 1.1085 1.11 1.5605 1.109 1.1076 1.1055 1.1087 1.5297 1.3563 1.1105 1.1077 1.1039 1.107 1.5492 1.5497 1.1125 1.0963 1.0967 1.108 1.1061 1.1037 1.108 1.1061 1.104 -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 = 0.0001|-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 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 11 4 4 4 5 5 7 4 4 4 5 5 6 2 2 2 3 3 8 2 2 2 3 3 10 3 3 3 9 9 13 2 2 2 9 9 21 4 4 4 11 11 23 6 6 6 7 7 25 5 5 11 1 1 1 8 8 10 2 2 2 28 28 29 6 6 6 15 15 16 10 10 32 13 13 13 34 34 35 13 13 13 37 37 38 1 2 2 2 2 2 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 40 5 7 12 7 12 12 5 6 17 6 17 17 3 8 18 8 18 18 3 10 19 10 19 19 9 13 20 13 20 20 9 21 22 21 22 22 11 23 24 23 24 24 7 25 26 25 26 26 11 14 14 8 10 27 10 27 27 28 29 30 29 30 30 15 16 31 16 31 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 107.7176 85.0186 108.4855 120.1763 109.9944 119.6188 110.9027 85.7316 112.2145 115.296 113.3922 115.034 112.6137 86.798 112.1385 116.0451 110.9735 117.2916 111.4791 85.7342 110.4122 117.3191 110.4178 118.92 111.5542 108.6301 112.928 107.2479 111.9505 108.8663 107.0355 112.6315 109.6977 108.035 109.228 110.5514 106.5087 111.9424 109.8611 109.6562 108.8588 109.7529 106.6233 112.4921 111.096 108.0469 110.1954 108.5697 106.1853 115.0316 123.9529 121.013 111.1092 105.5228 108.1004 111.8153 110.0564 110.0894 110.7181 112.8856 110.4464 108.0292 107.5353 107.0056 112.1209 111.8236 107.3755 109.17 108.1477 108.0411 121.5818 121.6046 116.7966 110.4681 110.6101 112.4757 107.6288 108.0025 107.4724 110.6317 110.5574 112.291 107.6472 107.9039 107.6327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 5 5 5 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 7 7 7 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 4 5 5 5 17 17 17 2 2 2 3 3 3 18 18 18 2 2 3 3 19 19 3 3 3 13 13 13 20 20 20 3 3 3 9 9 9 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 14 14 14 5 5 11 11 6 6 6 16 16 16 31 31 31 6 6 6 15 15 15 31 31 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 8 10 27 3 8 18 3 8 18 3 8 18 3 10 19 3 10 19 3 10 19 9 21 22 9 21 22 9 21 22 28 29 30 28 29 30 28 29 30 2 8 18 2 8 18 2 8 18 2 10 19 2 10 19 2 10 19 9 13 20 9 13 20 9 13 20 11 23 24 11 23 24 11 23 24 11 14 11 14 11 14 7 25 26 7 25 26 7 25 26 15 16 31 15 16 31 15 16 31 6 25 26 6 25 26 6 25 26 1 10 27 1 10 27 1 10 27 1 8 27 1 8 27 32 33 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -56.5788 -177.955 64.2808 -30.2318 81.1308 -149.1659 79.2045 -169.433 -39.7297 -151.7782 -40.4157 89.2876 30.009 -80.2041 150.4916 -77.8675 171.9194 42.6152 152.0723 41.8592 -87.445 -64.8324 173.2815 57.5609 26.5552 -95.331 148.9484 161.1382 39.2521 -76.4686 -69.9898 51.2641 171.0112 -172.4069 -51.153 68.5941 57.9386 179.1925 -61.0604 30.4901 -82.0153 148.2642 -83.061 164.4335 34.713 146.2159 33.7104 -96.0101 -30.1329 80.0745 -149.1179 82.2498 -167.5427 -36.7351 -146.1127 -35.9052 94.9024 65.4763 -169.7097 -52.0384 -29.6335 95.1805 -147.1481 -162.4486 -37.6346 80.0367 -60.9488 177.984 61.1108 34.2939 -86.7733 156.3535 167.0235 45.9563 -70.9169 61.7609 -117.6637 -31.3255 149.2499 -165.9005 14.6749 -34.0224 -158.0936 85.8071 -159.4107 76.518 -39.5813 82.4565 -41.6147 -157.714 63.2131 -173.7893 -55.4387 -173.8001 -50.8025 67.5481 -54.5829 68.4148 -173.2347 35.6896 160.2579 -83.8364 157.8412 -77.5905 38.3152 -85.2761 39.2922 155.1979 -92.8345 24.7806 147.4645 28.8107 146.4258 -90.8903 145.1614 -97.2235 25.4604 94.605 -26.3118 -148.9769 -85.9519 153.1313 30.4662 179.0693 -2.4764 -0.3224 178.1319 60.8482 179.9086 -59.9104 -63.6348 55.4256 175.6066 179.043 -61.8966 58.2845 -59.0196 -178.1737 61.6021 65.6375 -53.5166 -173.7409 -176.973 63.8729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:15,16,14,12,9,7,8,13,10,6,4,11,3,5,2,1/E:(1,2)/CRV:3.3,9.3/rA:40OCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s4;s6s7;s5;s1s8s10;s2;s6;s10;s13;s13;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.136323 0.000000 3.172829 2.109547 0.000000 3.286741 1.569326 1.569924 0.000000 3.268554 1.576904 1.582842 2.114800 0.000000 4.656185 2.779070 1.541350 2.581793 2.646188 0.000000 5.485588 1.532388 2.779466 2.579373 2.635303 2.541966 0.000000 2.422351 2.602777 2.633229 1.540039 2.802053 3.969491 3.940489 0.000000 5.630174 2.510316 2.518769 3.099986 2.833207 1.536901 1.529005 4.585584 0.000000 2.371229 2.544634 2.584602 2.721345 1.499685 3.970367 3.930748 2.514958 4.323419 0.000000 1.428047 3.100474 2.906515 2.545226 2.550223 4.438023 4.586103 1.539998 5.073056 1.504172 0.000000 4.728813 1.518343 3.525718 2.618731 2.638061 4.291874 2.488622 2.986193 3.821272 2.955941 3.399422 0.000000 5.158198 4.083952 2.513871 3.917171 3.466017 1.526253 3.850674 5.115199 2.521212 4.669104 5.267309 5.583494 0.000000 3.222749 3.521565 3.784323 4.012596 2.455105 5.034821 4.790236 3.733286 5.191947 1.339176 2.511763 3.588292 5.545951 0.000000 4.765619 4.927132 2.933112 4.316968 4.139077 2.510637 5.019512 5.202582 3.876048 4.993557 5.272028 6.410054 1.527317 5.926473 0.000000 6.664233 5.129754 3.873285 5.086767 4.776846 2.510809 4.470011 6.424443 2.962573 6.094627 6.725441 6.598558 1.527340 6.930230 2.510620 0.000000 2.554379 3.087415 1.091067 2.209879 2.283392 2.220481 3.867658 2.761984 3.486530 2.786745 2.798606 4.379035 2.695570 3.962358 2.510171 4.155869 0.000000 4.114242 2.261338 2.270674 1.096317 3.116912 2.754690 2.747508 2.180178 3.254325 3.815632 3.488503 3.193716 4.185357 5.102339 4.562726 5.129014 2.843873 0.000000 4.074295 2.283385 2.275390 3.116488 1.095332 2.857911 2.859381 3.895835 2.754293 2.176652 3.491754 3.242853 3.324818 2.621659 4.214701 4.512141 2.934212 4.025519 0.000000 5.047571 3.298322 2.156335 2.731683 3.494927 1.098788 2.957844 4.111210 2.156267 4.705913 4.881474 4.741173 2.152847 5.883370 2.755873 2.748961 2.644976 2.470040 3.882760 0.000000 6.237779 2.184863 3.693659 3.535080 3.168078 3.445874 1.096765 4.750120 2.144462 4.380152 5.234338 2.618491 4.563716 4.982833 5.856937 5.049802 4.780144 3.779237 3.117167 3.961349 0.000000 5.985687 2.168112 3.346989 2.778475 3.511451 3.000324 1.096916 4.122248 2.165126 4.693634 5.075972 2.864449 4.420112 5.656582 5.490459 4.876603 4.374430 2.517619 3.898897 3.017584 1.762396 0.000000 2.464334 3.533368 3.089640 2.157469 3.663287 4.326127 4.714169 1.097087 5.189132 3.385185 2.173131 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H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13230 0.85947 0.94385 0.90634 1.27737 1.02847 1.15697 0.46521 0.28382 0.36448 1.17436 0.81393 0.72439 0.47003 0.87764 0.85481 0.84459 -0.03641 -0.13083 -0.05311 1.17431 0.81389 0.71900 0.62998 0.85736 0.92948 0.83199 -0.06492 0.26938 0.05361 1.17432 0.81398 0.71761 0.60883 0.86732 0.86498 0.88522 0.04137 0.09366 0.19003 1.17429 0.81385 0.71828 0.70095 0.87429 0.85496 0.90380 0.11043 0.09442 0.28795 1.17430 0.81399 0.72338 0.57600 0.86913 0.86578 0.89930 0.03503 -0.00525 0.09393 1.17425 0.81410 0.72148 0.65099 0.86647 0.89227 0.92319 0.09879 0.16047 0.25784 1.17426 0.81409 0.72244 0.65928 0.88996 0.91335 0.87887 0.14372 0.20880 0.14152 1.17423 0.81413 0.72211 0.63391 0.89486 0.87984 0.90853 0.15094 0.11595 0.22312 1.17439 0.81386 0.76360 0.28971 0.87433 0.79187 0.92128 -0.18367 0.03539 -0.25276 1.17435 0.81396 0.73795 0.65103 0.93817 0.73758 0.91112 0.18597 0.04056 0.16038 1.17419 0.81419 0.72503 0.71917 0.90821 0.91091 0.91851 0.19273 0.22574 0.26509 1.17429 0.81407 0.72599 0.53370 0.86780 0.86438 0.90199 0.02846 0.01398 0.12419 1.17436 0.81413 0.74671 0.67975 0.91388 0.80052 0.93529 0.29667 0.30635 0.18921 1.17422 0.81425 0.72580 0.69575 0.92865 0.88466 0.91169 0.24378 0.16748 0.22792 1.17422 0.81425 0.72577 0.69492 0.88179 0.92216 0.92006 0.15726 0.22754 0.24937 0.52457 0.18708 0.52491 0.24211 0.52331 0.23349 0.52130 0.26305 0.51951 0.26446 0.51882 0.26951 0.51703 0.26893 0.51839 0.26307 0.52104 0.25875 0.52063 0.26632 0.52614 0.25735 0.51561 0.26833 0.51916 0.24607 0.51494 0.26588 0.52251 0.24698 0.51900 0.25073 0.51894 0.24827 0.51560 0.27076 0.51580 0.27328 0.51689 0.24399 0.51554 0.27473 0.51584 0.27079 0.51880 0.24473 0.50060 0.16468 0.5988 1.0664 1.5145 1.9466 -95.1079 -102.7821 -95.0409 -2.3765 4.5378 -4.3554 2.5358 -5.1385 2.6027 -2.3765 4.5378 -4.3554 46.5758 3.0115 -0.1503 5.0893 -14.7618 11.0981 12.1846 -4.8607 12.8758 -12.1551 -2925.4588 -1374.2199 -618.7263 -81.8075 19.5081 -48.9569 -29.9477 -8.4883 -11.1304 -705.0380 -574.6889 -313.3239 -12.4430 38.5783 -29.3383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,14,12,9,7,8,13,10,6,4,11,3,5,2,1/E:(1,2)/CRV:3.3,9.3/rA:40OCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s4;s6s7;s5;s1s8s10;s2;s6;s10;s13;s13;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.187460 0.000000 3.090208 2.167921 0.000000 3.368895 1.581382 1.573898 0.000000 3.297710 1.600274 1.586403 2.149922 0.000000 4.547943 2.881212 1.551371 2.594262 2.622528 0.000000 5.480511 1.553884 2.778221 2.544320 2.583783 2.582886 0.000000 2.519961 2.592541 2.568480 1.543137 2.824603 3.935117 3.925377 0.000000 5.564578 2.582853 2.524282 3.082725 2.781379 1.556443 1.550107 4.560464 0.000000 2.408041 2.557008 2.545562 2.773914 1.512841 3.928542 3.913269 2.559136 4.286858 0.000000 1.494918 3.097084 2.823837 2.572167 2.566502 4.372273 4.568436 1.560488 5.030717 1.529680 0.000000 4.889280 1.531752 3.607346 2.698558 2.707409 4.407567 2.541500 3.084819 3.904167 3.048612 3.503144 0.000000 5.038245 4.243167 2.595494 3.988792 3.514628 1.562445 3.938168 5.123195 2.584923 4.670841 5.236011 5.751622 0.000000 3.177865 3.616922 3.784807 4.103939 2.533805 5.040121 4.876002 3.787019 5.239635 1.356289 2.513430 3.763166 5.570799 0.000000 4.783765 5.174866 3.133101 4.488629 4.346403 2.581486 5.151223 5.318381 3.962673 5.165162 5.384215 6.681507 1.549163 6.096586 0.000000 6.581894 5.261842 3.965095 5.170629 4.777199 2.577444 4.525356 6.465305 2.988147 6.072708 6.711149 6.728729 1.549736 6.921979 2.525529 0.000000 2.405666 3.148873 1.099793 2.272876 2.280964 2.220001 3.877827 2.724221 3.488481 2.714506 2.690052 4.468651 2.731148 3.876724 2.714741 4.240776 0.000000 4.210188 2.294204 2.302222 1.106960 3.157934 2.797477 2.731425 2.203991 3.255613 3.879854 3.531414 3.280325 4.270447 5.207603 4.707823 5.246384 2.944641 0.000000 4.090526 2.323752 2.329775 3.163961 1.103589 2.870841 2.818828 3.925999 2.720858 2.175620 3.509403 3.289295 3.414794 2.691629 4.465429 4.511741 2.962301 4.079289 0.000000 4.950791 3.399609 2.161772 2.735393 3.487615 1.114207 3.010838 4.073469 2.187582 4.683340 4.822609 4.867801 2.168577 5.903137 2.744880 2.855372 2.664677 2.500967 3.910283 0.000000 6.251051 2.191894 3.709454 3.513825 3.125104 3.500626 1.108475 4.750925 2.182495 4.371892 5.234840 2.635266 4.669920 5.093516 6.011136 5.096835 4.796958 3.769642 3.069096 4.028490 0.000000 5.996118 2.171308 3.345543 2.723969 3.474412 3.054376 1.109978 4.100079 2.200658 4.688878 5.062540 2.903120 4.513338 5.750720 5.600488 4.967652 4.400647 2.466874 3.876096 3.082120 1.777645 0.000000 2.553443 3.552055 3.040049 2.184975 3.701830 4.295668 4.716879 1.109043 5.174544 3.433529 2.187218 4.140393 5.375752 4.639864 5.274066 6.717223 2.893997 2.462099 4.789331 4.209599 5.642877 4.754229 0.000000 3.396285 2.840014 3.493121 2.181262 3.468076 4.757283 4.181854 1.107602 5.123809 3.121235 2.197768 2.776892 6.063601 4.175170 6.368321 7.329985 3.800272 2.614132 4.531212 4.853569 4.868976 4.213965 1.777521 0.000000 6.555598 3.511947 3.469933 3.910950 3.883334 2.209782 2.192715 5.442052 1.105457 5.384364 6.057913 4.723490 2.985013 6.341112 4.340878 2.828591 4.368764 3.813788 3.787871 2.430407 2.642040 2.424131 5.963769 5.957180 0.000000 5.783122 3.015538 2.963816 3.784565 2.791881 2.172759 2.174079 5.127297 1.108689 4.266001 5.290392 4.211048 2.650777 4.976025 4.159568 2.986576 3.827108 4.181149 2.292414 3.064018 2.370386 3.070008 5.831972 5.713412 1.770449 0.000000 2.121187 3.826275 3.911670 3.463301 3.453329 5.451643 5.366596 2.203821 6.000423 2.177154 1.110471 3.815494 6.332849 2.675948 6.469671 7.804303 3.790447 4.351424 4.318096 5.887663 5.920061 5.820706 2.740928 2.360813 7.031754 6.226811 0.000000 5.639511 2.184918 4.241704 3.059979 3.638001 4.874113 2.779315 3.485561 4.289137 4.054504 4.255116 1.107733 6.336153 4.837786 7.257788 7.193188 5.137634 3.284237 4.255330 5.123751 2.860299 2.712316 4.408343 2.950214 4.918148 4.777304 4.515118 0.000000 4.413788 2.209055 3.909284 2.959471 2.961070 5.002794 3.524361 2.762116 4.757855 2.723569 2.933223 1.103874 6.278437 3.306062 7.032896 7.415199 4.561886 3.670488 3.660874 5.467876 3.699724 3.885856 3.823360 2.283468 5.658248 5.022969 2.966040 1.789560 0.000000 5.590299 2.180918 4.231778 3.620545 3.049358 4.875299 2.800171 4.085500 4.105227 3.440808 4.237824 1.107002 6.087248 3.825982 7.173590 6.954326 5.126699 4.238323 3.272705 5.479822 2.450908 3.343423 5.169657 3.828242 4.893084 4.162099 4.495604 1.786464 1.777292 0.000000 4.904104 4.269793 2.773590 4.285533 3.221729 2.171866 4.116592 5.291876 2.858928 4.279527 5.098546 5.684659 1.112477 4.954477 2.170504 2.169599 2.875839 4.805067 2.843946 3.072744 4.676020 4.906823 5.684428 6.223623 3.456685 2.506014 6.142783 6.422329 6.148805 5.871558 0.000000 3.275343 4.502751 4.638732 4.824885 3.534623 5.994779 5.861406 4.180985 6.288299 2.144509 2.744624 4.458964 6.505242 1.096328 6.869307 7.908796 4.573650 5.909802 3.782092 6.794500 6.090906 6.669309 4.923759 4.461606 7.392153 6.064960 2.497205 5.471687 3.773602 4.567520 5.900534 0.000000 4.123328 3.932477 4.207503 4.706018 2.794845 5.217786 4.939686 4.668882 5.198295 2.145087 3.526051 4.081990 5.603345 1.096735 6.310195 6.815980 4.417038 5.791254 2.503132 6.195317 4.964388 5.925904 5.570652 5.051786 6.265078 4.717083 3.758201 5.187301 3.832992 3.860083 4.836571 1.867857 0.000000 5.247163 5.501423 3.528687 4.615425 4.948861 2.843268 5.379611 5.478586 4.247548 5.804436 5.816105 7.010404 2.197240 6.866070 1.107951 2.801972 3.170384 4.577959 5.214402 2.547857 6.324251 5.615274 5.274464 6.488568 4.440120 4.678921 6.899069 7.440638 7.397298 7.605277 3.098686 7.621786 7.167708 0.000000 5.525756 6.145847 4.132778 5.554891 5.187221 3.542494 6.071127 6.338286 4.773929 5.948367 6.255446 7.642443 2.197679 6.731462 1.106125 2.735768 3.662247 5.809978 5.143023 3.764915 6.848581 6.577445 6.288137 7.404206 5.073737 4.792573 7.313580 8.268890 7.986643 8.056341 2.525797 7.476410 6.846401 1.787000 0.000000 3.805240 4.982108 2.824032 4.157795 4.008125 2.864599 5.289964 4.696203 4.339143 4.532290 4.591281 6.412987 2.219344 5.446170 1.103740 3.508622 2.064420 4.528310 4.276608 3.111685 6.183718 5.782952 4.588253 5.790357 4.926319 4.535151 5.635600 7.055775 6.596720 6.970594 2.528928 6.104834 5.793359 1.789325 1.781819 0.000000 6.984045 5.565823 4.302273 5.290851 5.332082 2.825974 4.731765 6.627339 3.290900 6.645496 7.099740 7.034512 2.199882 7.627129 2.821610 1.108017 4.590579 5.134453 5.241674 2.658260 5.396843 4.929239 6.761437 7.455612 2.874388 3.607449 8.201741 7.350172 7.756071 7.366310 3.099139 8.598316 7.623713 2.644612 3.140856 3.852807 0.000000 7.111107 6.224983 4.783363 6.107971 5.556199 3.538987 5.568607 7.307969 4.026722 6.745851 7.410133 7.692104 2.197476 7.486573 2.720031 1.106076 4.878244 6.240975 5.198261 3.835307 6.090973 6.061861 7.511316 8.230101 3.893015 3.857042 8.498933 8.220180 8.327275 7.878954 2.537160 8.436000 7.323982 3.089282 2.462257 3.738280 1.787224 0.000000 7.071773 5.148455 4.277695 5.374250 4.786263 2.870055 4.193249 6.759471 2.670161 6.185122 7.001858 6.508389 2.217788 6.946486 3.506136 1.104045 4.769046 5.480278 4.355282 3.299758 4.549002 4.692241 7.162775 7.524183 2.351629 2.450501 8.057568 6.954450 7.296424 6.580023 2.512994 7.991913 6.706124 3.842579 3.740354 4.388565 1.788506 1.783853 0.000000 0.993321 4.785155 3.703492 3.735202 4.121461 5.114937 6.078582 2.657649 6.214785 3.274764 2.031077 5.419711 5.655613 4.059891 5.222083 7.175527 2.975358 4.394715 4.995676 5.330403 6.915412 6.451486 2.302107 3.439231 7.146832 6.554829 2.394095 6.037080 4.882912 6.228910 5.661153 4.021362 5.055587 5.519164 5.980619 4.216470 7.460255 7.710693 7.740862 0.000000 0.7651240 0.4224354 0.3404385 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= 206 206 206 207 207 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9886 LenP2D= 32952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.07D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 206 206 206 206 206 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -659.828068630960 -659.942224696637 -0.114156065677 -660.225836324811 -0.283611628174 -660.232655796515 -0.006819471703 -660.239865645257 -0.007209848742 -660.240887552223 -0.001021906967 -660.240913787990 -0.000026235766 -660.240917307468 -0.000003519478 -660.240685090832 0.000232216636 -660.240686025394 -0.000000934562 -660.240685979370 0.000000046024 -660.240686100842 -0.000000121472 -660.240686102310 -0.000000001468 -660.240686102648 -0.000000000338 -660.240686102723 -0.000000000075 -660.240686102737 -0.000000000014 -660.240686103 16 6.576980873989e+02 -3.988982979516e+03 1.444165392661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.35574225e-01 4.19567802e-01 5.95835381e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017752930 -0.030656632 -0.013994673 0.036601449 0.011053761 0.007255090 0.023169284 -0.012029215 0.015247935 -0.013420851 0.012056235 0.007373359 -0.031748934 0.004038526 -0.001592287 0.013260867 0.000564145 -0.013352588 -0.004723260 -0.009112551 -0.002864247 -0.010535916 0.008211144 -0.002606614 -0.002936380 0.006088647 0.001099484 -0.013584544 0.009178625 -0.000354449 0.008235289 0.014114850 0.005568707 0.003226262 0.008388102 -0.002519112 -0.007907904 -0.005262867 0.004654306 0.012005860 -0.005097882 -0.005957676 -0.005185381 -0.010465431 -0.003768882 -0.006013447 -0.000541507 -0.004656479 -0.004094641 -0.006999130 -0.004089674 -0.002724718 0.002304163 0.007309751 0.002083452 0.000063201 -0.007869827 -0.002232428 -0.002197133 0.007978437 0.004120203 0.005344402 -0.003809508 0.002839177 0.002637024 0.007422001 0.000054614 -0.006130954 0.004593520 0.003556400 0.006450666 0.001303043 -0.006418930 0.001880059 0.001011678 -0.001743353 -0.003282064 -0.005834228 0.011099077 0.006317364 -0.003605205 -0.000431198 0.005939447 0.005601136 0.004409215 -0.005980572 -0.000305317 0.000358306 0.004663305 -0.006161094 0.004451258 0.002232831 -0.007226511 0.007676751 -0.002754001 -0.002483042 -0.003182893 0.001416464 -0.006505659 0.000328184 0.000131386 0.007334277 -0.006346158 -0.003641705 -0.001618868 0.006094423 -0.002354257 0.000851319 -0.002241877 0.001196484 0.007315665 -0.004737768 -0.004711838 -0.002374335 -0.000571313 0.006616253 -0.001865326 0.004964756 -0.009669344 0.013495894 0.036601449 0.008644445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -660.259557124084 -660.259604501481 -0.000047377397 -660.259483930039 0.000120571442 -660.259484241568 -0.000000311529 -660.259484725174 -0.000000483606 -660.259484865598 -0.000000140425 -660.259484910463 -0.000000044865 -660.259484911884 -0.000000001421 -660.259484912024 -0.000000000140 -660.259484912026 -0.000000000003 -660.259484912 10 6.567146412955e+02 -3.958876757297e+03 1.429741988033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.751907 -9.948873 -9.903920 -9.902007 -9.895064 -9.893771 -9.892076 -9.891576 -9.889341 -9.884875 -9.883957 -9.882043 -9.880229 -9.875168 -9.872840 -9.870103 -0.915731 -0.800484 -0.729267 -0.705444 -0.680255 -0.661238 -0.656075 -0.603966 -0.601096 -0.588085 -0.553854 -0.524462 -0.515435 -0.493397 -0.478531 -0.446358 -0.436398 -0.417522 -0.403960 -0.394953 -0.392030 -0.380769 -0.376592 -0.368625 -0.365912 -0.351682 -0.340166 -0.338420 -0.332172 -0.329353 -0.322951 -0.317169 -0.302914 -0.298551 -0.288342 -0.284933 -0.278491 -0.272541 -0.266575 -0.263434 -0.245899 -0.235266 -0.230577 -0.207467 -0.203852 -0.024899 0.057009 0.079947 0.081994 0.085177 0.096570 0.105719 0.108823 0.114496 0.118445 0.120988 0.126882 0.128661 0.133783 0.136055 0.141447 0.151847 0.156277 0.158639 0.162755 0.166290 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22.527899 22.566914 22.595724 22.620392 22.633805 22.653676 22.665113 22.693835 22.696547 22.708359 22.724619 22.729290 22.748493 22.762180 41.517846 29.118539 15.959726 15.958970 15.954651 15.956472 15.955932 15.957021 15.959538 15.958296 15.957076 15.956294 15.957123 15.954941 15.955794 15.956839 15.956835 2.502926 1.304534 1.375539 1.460229 1.449783 1.370595 1.494222 1.367282 1.382612 1.523827 1.401560 1.371304 1.372008 1.280164 1.223285 1.457367 1.128404 1.209680 1.083268 0.967635 1.149017 1.248486 1.034682 1.017321 1.156748 1.112633 1.172920 1.065655 1.222841 1.117147 1.049633 1.246404 1.252838 1.377865 1.221810 1.399082 1.302486 1.318812 1.388018 1.530253 1.459240 1.439185 1.458129 1.870889 1.544952 1.490782 1.383440 1.074210 1.153407 1.350887 1.115754 1.136047 1.118170 1.321342 1.277369 1.141349 1.199494 1.182622 1.156200 1.254959 1.166462 1.175292 1.151958 1.019213 1.143782 1.334625 1.278289 1.282186 1.304440 1.194008 1.122959 1.167404 1.210264 1.342287 1.087885 1.240467 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57.392226 57.398748 57.389101 57.367450 57.406889 105.848970 6.567146412955D+02 PT2859.700S 2017-09-12T14:24:10.000+02:00 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.418288 0.460592 -0.214063 -0.257333 -0.533235 -0.045597 -0.559857 -0.546285 -0.517627 0.772006 -0.351052 -0.853762 -0.048854 -0.856862 -0.774203 -0.767348 0.288351 0.232986 0.243198 0.215641 0.216025 0.211670 0.214042 0.218539 0.220207 0.213049 0.216518 0.216055 0.234763 0.219178 0.230508 0.230268 0.232793 0.213638 0.210926 0.239116 0.209726 0.213373 0.236472 0.334724 0.00000 -9.89377 -9.89208 -9.89158 -9.88934 -9.88488 -9.88396 -9.88204 -9.88023 -9.87517 -9.87284 -9.87010 -0.91573 -0.80048 -0.72927 -0.70544 -0.68026 -0.66124 -0.65608 -0.60397 -0.60110 -0.58808 -0.55385 -0.52446 -0.51543 -0.49340 -0.47853 -0.44636 -0.43640 -0.41752 -0.40396 -0.39495 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5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13242 0.85939 0.94923 0.92505 1.28311 1.00241 1.13235 0.49014 0.30114 0.36833 1.17442 0.81394 0.72412 0.49130 0.86789 0.84736 0.83348 -0.03359 -0.11333 -0.02910 1.17435 0.81391 0.71999 0.62755 0.85682 0.92501 0.82347 -0.04809 0.26498 0.05337 1.17436 0.81400 0.71959 0.61009 0.86359 0.85506 0.88331 0.04588 0.08393 0.19224 1.17434 0.81385 0.71777 0.70342 0.86754 0.84590 0.89930 0.11349 0.09402 0.26979 1.17436 0.81401 0.72094 0.59395 0.86102 0.85332 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0.51817 0.27356 0.51006 0.27650 0.51302 0.25957 0.50964 0.27032 0.51621 0.27186 0.51358 0.25875 0.51382 0.26124 0.51030 0.28782 0.51124 0.27969 0.51323 0.25398 0.51042 0.28562 0.51118 0.27948 0.51480 0.25241 0.49135 0.17988 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.443576 0.423514 -0.211366 -0.242049 -0.499425 0.001142 -0.529144 -0.527783 -0.502754 0.741634 -0.326812 -0.829569 -0.072466 -0.835738 -0.735471 -0.739260 0.277836 0.232596 0.236169 0.181713 0.210050 0.199761 0.208301 0.211161 0.214117 0.205150 0.208266 0.213437 0.227406 0.220032 0.211923 0.227666 0.224936 0.201879 0.209069 0.232791 0.203958 0.209342 0.232791 0.328771 0.00000 1.88461146e-01 4.24111850e-01 6.38753515e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4790 1.0780 1.6235 2.0068 -96.1372 -102.4159 -95.5627 -1.4113 4.3206 -4.5130 1.9014 -4.3773 2.4759 -1.4113 4.3206 -4.5130 39.6758 -0.6906 -0.8661 5.3628 -13.9317 9.9454 10.7655 -5.2900 14.2145 -11.1064 -2960.6331 -1437.5907 -637.9915 -104.5752 20.7568 -76.0184 -44.2872 -1.9149 -16.3015 -725.4647 -587.7651 -329.6222 -7.8363 42.5357 -39.0698 0 -660.2594849 9.081E-9 4.106E-5 1.4136436,-3.2544111,1.8407675,-1.0492795,3.2122613,-3.3553028 C01 [X(C15H24O1)] 0.1884611 0.4241118 0.6387535 @ 0.000050172 0.000126594 -0.000011195 0.000167189 0.000016913 0.000026667 0.000126446 0.000053088 0.000002226 -0.000048485 -0.000036773 -0.000004617 -0.000177101 -0.000044879 0.000043684 0.000012622 0.000060289 0.000006325 -0.000081441 -0.000039786 -0.000014499 -0.000055196 0.000059710 0.000032731 0.000023990 -0.000008522 0.000012555 0.000013257 0.000050450 -0.000072611 -0.000004164 -0.000198855 -0.000001105 -0.000008321 0.000036537 0.000014931 -0.000079853 -0.000066282 -0.000017221 0.000020226 0.000013009 0.000046850 -0.000008221 -0.000008049 -0.000047948 0.000021977 -0.000017798 -0.000025794 -0.000012978 0.000020794 -0.000006834 0.000001181 -0.000005258 -0.000021143 0.000030997 -0.000002558 -0.000010235 -0.000003988 -0.000016381 0.000014031 0.000002432 0.000009460 0.000010415 -0.000005476 0.000005387 0.000012854 0.000012215 0.000001340 -0.000004492 0.000019346 -0.000004804 -0.000014088 0.000022941 -0.000003810 0.000004864 0.000001069 0.000002932 -0.000003752 -0.000007304 0.000014466 0.000001665 -0.000017915 -0.000013656 -0.000005195 -0.000026892 -0.000004776 0.000000372 -0.000018121 -0.000003992 0.000018737 0.000000532 -0.000005985 -0.000004212 -0.000011579 0.000017510 0.000000159 0.000000752 0.000004556 -0.000008355 0.000009683 -0.000003064 0.000002727 0.000012534 0.000007673 0.000009810 0.000000695 0.000016101 -0.000005674 -0.000000892 -0.000012982 0.000000636 0.000008503 -0.000003252 0.000007182 0.000013178 -0.000021223 0.000013360 -0.000004013 0.000005875 -0.000003812 196.15989999999994 AuxInfo=1/0/N:15,16,14,12,9,7,8,13,10,6,4,11,3,5,2,1/E:(1,2)/CRV:3.3,9.3/rA:40OCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s4;s6s7;s5;s1s8s10;s2;s6;s10;s13;s13;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000174280 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,14,12,9,7,8,13,10,6,4,11,3,5,2,1/E:(1,2)/CRV:3.3,9.3/rA:40OCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s4;s6s7;s5;s1s8s10;s2;s6;s10;s13;s13;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19100.inp" -scrdir="/scratch/" chk=000174280-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 000174280 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000468 0.000101 0.016879 0.004998 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.371807e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.1606758029 208 480 208 61 61 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,14,12,9,7,8,13,10,6,4,11,3,5,2,1/E:(1,2)/CRV:3.3,9.3/rA:40OCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s4;s6s7;s5;s1s8s10;s2;s6;s10;s13;s13;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.187460 0.000000 3.090208 2.167920 0.000000 3.368895 1.581381 1.573898 0.000000 3.297710 1.600273 1.586403 2.149921 0.000000 4.547942 2.881211 1.551371 2.594262 2.622528 0.000000 5.480511 1.553884 2.778220 2.544319 2.583783 2.582887 0.000000 2.519962 2.592541 2.568480 1.543136 2.824602 3.935117 3.925376 0.000000 5.564578 2.582853 2.524282 3.082725 2.781379 1.556443 1.550107 4.560464 0.000000 2.408042 2.557008 2.545562 2.773914 1.512841 3.928542 3.913269 2.559136 4.286858 0.000000 1.494918 3.097083 2.823837 2.572167 2.566502 4.372273 4.568436 1.560488 5.030717 1.529680 0.000000 4.889280 1.531752 3.607345 2.698557 2.707408 4.407567 2.541500 3.084818 3.904166 3.048611 3.503144 0.000000 5.038246 4.243166 2.595494 3.988792 3.514629 1.562445 3.938169 5.123195 2.584924 4.670842 5.236011 5.751622 0.000000 3.177865 3.616922 3.784807 4.103939 2.533805 5.040121 4.876002 3.787019 5.239635 1.356289 2.513431 3.763166 5.570799 0.000000 4.783765 5.174866 3.133102 4.488629 4.346403 2.581486 5.151223 5.318381 3.962673 5.165163 5.384215 6.681507 1.549164 6.096587 0.000000 6.581894 5.261841 3.965095 5.170629 4.777199 2.577443 4.525355 6.465305 2.988147 6.072708 6.711149 6.728728 1.549736 6.921979 2.525530 0.000000 2.405667 3.148872 1.099793 2.272876 2.280964 2.220000 3.877827 2.724221 3.488480 2.714507 2.690052 4.468650 2.731148 3.876725 2.714741 4.240776 0.000000 4.210188 2.294203 2.302221 1.106960 3.157933 2.797477 2.731426 2.203991 3.255613 3.879854 3.531413 3.280325 4.270447 5.207603 4.707822 5.246383 2.944641 0.000000 4.090527 2.323752 2.329775 3.163961 1.103590 2.870841 2.818828 3.925999 2.720858 2.175620 3.509404 3.289295 3.414794 2.691629 4.465429 4.511740 2.962300 4.079290 0.000000 4.950792 3.399609 2.161773 2.735394 3.487615 1.114207 3.010838 4.073469 2.187582 4.683341 4.822609 4.867800 2.168578 5.903138 2.744880 2.855372 2.664677 2.500968 3.910283 0.000000 6.251051 2.191894 3.709454 3.513825 3.125103 3.500627 1.108475 4.750924 2.182496 4.371892 5.234840 2.635265 4.669920 5.093516 6.011136 5.096835 4.796958 3.769642 3.069097 4.028490 0.000000 5.996118 2.171308 3.345542 2.723968 3.474412 3.054376 1.109978 4.100078 2.200658 4.688878 5.062540 2.903120 4.513338 5.750720 5.600488 4.967651 4.400646 2.466873 3.876096 3.082119 1.777646 0.000000 2.553444 3.552055 3.040050 2.184976 3.701830 4.295668 4.716879 1.109043 5.174543 3.433529 2.187218 4.140392 5.375753 4.639865 5.274067 6.717223 2.893997 2.462098 4.789332 4.209600 5.642877 4.754229 0.000000 3.396285 2.840014 3.493121 2.181262 3.468075 4.757283 4.181854 1.107602 5.123808 3.121235 2.197768 2.776891 6.063601 4.175170 6.368321 7.329984 3.800273 2.614131 4.531213 4.853569 4.868976 4.213964 1.777521 0.000000 6.555598 3.511946 3.469933 3.910950 3.883334 2.209782 2.192715 5.442052 1.105457 5.384364 6.057913 4.723489 2.985014 6.341112 4.340879 2.828591 4.368764 3.813787 3.787871 2.430407 2.642040 2.424131 5.963770 5.957179 0.000000 5.783122 3.015538 2.963815 3.784565 2.791882 2.172759 2.174079 5.127296 1.108689 4.266002 5.290392 4.211048 2.650777 4.976025 4.159568 2.986575 3.827107 4.181148 2.292415 3.064017 2.370387 3.070008 5.831972 5.713411 1.770449 0.000000 2.121187 3.826275 3.911670 3.463301 3.453329 5.451643 5.366597 2.203822 6.000423 2.177154 1.110471 3.815495 6.332849 2.675948 6.469671 7.804303 3.790448 4.351423 4.318096 5.887664 5.920061 5.820706 2.740928 2.360813 7.031754 6.226811 0.000000 5.639511 2.184919 4.241703 3.059978 3.638000 4.874114 2.779315 3.485560 4.289137 4.054503 4.255116 1.107733 6.336154 4.837786 7.257788 7.193188 5.137634 3.284237 4.255331 5.123751 2.860299 2.712316 4.408342 2.950214 4.918148 4.777304 4.515118 0.000000 4.413789 2.209056 3.909283 2.959470 2.961069 5.002794 3.524361 2.762116 4.757855 2.723568 2.933224 1.103874 6.278437 3.306062 7.032896 7.415198 4.561886 3.670489 3.660874 5.467876 3.699723 3.885856 3.823360 2.283468 5.658248 5.022969 2.966041 1.789560 0.000000 5.590300 2.180918 4.231777 3.620545 3.049357 4.875299 2.800171 4.085499 4.105226 3.440808 4.237825 1.107002 6.087248 3.825982 7.173591 6.954326 5.126699 4.238323 3.272705 5.479821 2.450907 3.343423 5.169657 3.828242 4.893084 4.162099 4.495604 1.786464 1.777292 0.000000 4.904104 4.269792 2.773590 4.285533 3.221730 2.171865 4.116592 5.291876 2.858928 4.279527 5.098546 5.684659 1.112477 4.954477 2.170504 2.169599 2.875839 4.805067 2.843945 3.072745 4.676020 4.906823 5.684428 6.223623 3.456685 2.506014 6.142783 6.422329 6.148805 5.871558 0.000000 3.275342 4.502751 4.638732 4.824885 3.534623 5.994778 5.861406 4.180985 6.288299 2.144509 2.744624 4.458964 6.505242 1.096328 6.869307 7.908795 4.573651 5.909801 3.782092 6.794501 6.090906 6.669309 4.923759 4.461606 7.392154 6.064960 2.497205 5.471686 3.773602 4.567520 5.900533 0.000000 4.123328 3.932477 4.207503 4.706018 2.794845 5.217786 4.939686 4.668882 5.198295 2.145087 3.526052 4.081990 5.603345 1.096735 6.310195 6.815979 4.417039 5.791254 2.503132 6.195317 4.964388 5.925904 5.570653 5.051786 6.265078 4.717083 3.758201 5.187301 3.832991 3.860083 4.836571 1.867858 0.000000 5.247163 5.501422 3.528687 4.615425 4.948861 2.843268 5.379611 5.478586 4.247547 5.804436 5.816104 7.010404 2.197240 6.866070 1.107951 2.801972 3.170383 4.577959 5.214402 2.547857 6.324251 5.615273 5.274464 6.488567 4.440120 4.678920 6.899069 7.440638 7.397298 7.605277 3.098686 7.621786 7.167708 0.000000 5.525756 6.145846 4.132778 5.554892 5.187221 3.542494 6.071127 6.338286 4.773929 5.948368 6.255445 7.642442 2.197679 6.731462 1.106125 2.735769 3.662246 5.809977 5.143023 3.764915 6.848582 6.577445 6.288138 7.404206 5.073738 4.792573 7.313580 8.268890 7.986643 8.056341 2.525797 7.476410 6.846401 1.787000 0.000000 3.805240 4.982107 2.824033 4.157796 4.008125 2.864598 5.289964 4.696203 4.339142 4.532290 4.591281 6.412987 2.219344 5.446170 1.103740 3.508621 2.064420 4.528309 4.276607 3.111685 6.183718 5.782952 4.588253 5.790357 4.926319 4.535151 5.635600 7.055775 6.596720 6.970593 2.528928 6.104834 5.793359 1.789325 1.781819 0.000000 6.984046 5.565823 4.302274 5.290851 5.332083 2.825975 4.731765 6.627339 3.290900 6.645497 7.099740 7.034511 2.199882 7.627130 2.821611 1.108017 4.590578 5.134453 5.241674 2.658260 5.396843 4.929239 6.761438 7.455612 2.874388 3.607449 8.201741 7.350172 7.756071 7.366310 3.099140 8.598316 7.623713 2.644613 3.140857 3.852807 0.000000 7.111106 6.224983 4.783363 6.107971 5.556200 3.538987 5.568608 7.307969 4.026722 6.745851 7.410132 7.692104 2.197476 7.486573 2.720032 1.106076 4.878243 6.240974 5.198260 3.835307 6.090973 6.061861 7.511316 8.230101 3.893015 3.857042 8.498933 8.220180 8.327274 7.878954 2.537161 8.436000 7.323982 3.089282 2.462257 3.738279 1.787224 0.000000 7.071773 5.148455 4.277696 5.374250 4.786263 2.870055 4.193249 6.759471 2.670161 6.185123 7.001858 6.508389 2.217788 6.946486 3.506137 1.104045 4.769045 5.480278 4.355282 3.299757 4.549003 4.692241 7.162776 7.524183 2.351630 2.450500 8.057569 6.954450 7.296424 6.580023 2.512995 7.991914 6.706124 3.842579 3.740354 4.388565 1.788506 1.783853 0.000000 0.993321 4.785155 3.703491 3.735202 4.121460 5.114937 6.078582 2.657650 6.214785 3.274764 2.031077 5.419711 5.655613 4.059891 5.222083 7.175526 2.975359 4.394714 4.995676 5.330404 6.915412 6.451486 2.302108 3.439231 7.146832 6.554829 2.394095 6.037080 4.882912 6.228910 5.661152 4.021361 5.055587 5.519164 5.980619 4.216470 7.460255 7.710692 7.740862 0.000000 C15H24O 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 0 196.15989999999994 AuxInfo=1/0/N:15,16,14,12,9,7,8,13,10,6,4,11,3,5,2,1/E:(1,2)/CRV:3.3,9.3/rA:40OCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s3;s2;s4;s6s7;s5;s1s8s10;s2;s6;s10;s13;s13;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7651240 0.4224354 0.3404385 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= 10440 NPrTT= 51768 LenC2= 9886 LenP2D= 32952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.07D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 206 206 206 206 206 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -659.874274421554 -659.978466929118 -0.104192507564 -660.244608261822 -0.266141332704 -660.251458024790 -0.006849762968 -660.258938993910 -0.007480969120 -660.259784612886 -0.000845618975 -660.259821478231 -0.000036865345 -660.259826536632 -0.000005058401 -660.259412456051 0.000414080581 -660.259413876321 -0.000001420270 -660.259413822168 0.000000054153 -660.259413958458 -0.000000136290 -660.259413959901 -0.000000001443 -660.259413961886 -0.000000001985 -660.259413961923 -0.000000000037 -660.259413961929 -0.000000000007 -660.259413962 16 6.567149638151e+02 -3.958877041692e+03 1.429741988113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813823. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 1.76D+02 5.53D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 1.45D+01 6.86D-01. 120 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 3.56D-02 1.63D-02. 120 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 8.82D-06 2.47D-04. 53 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 4.07D-10 1.91D-06. 3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 3.44D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 536 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.246 2.431 152.018 -7.221 0.294 146.746 250.446 5.934 242.074 -21.432 -2.014 275.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3304.100S 2017-09-15T21:43:12.000+02:00 -18.75192 -9.94888 -9.90390 -9.90201 -9.89506 -9.89375 -9.89207 -9.89158 -9.88934 -9.88486 -9.88395 -9.88204 -9.88023 -9.87516 -9.87285 -9.87011 -0.91574 -0.80048 -0.72927 -0.70544 -0.68026 -0.66124 -0.65608 -0.60397 -0.60110 -0.58808 -0.55385 -0.52446 -0.51543 -0.49339 -0.47853 -0.44636 -0.43640 -0.41752 -0.40396 -0.39495 -0.39203 -0.38077 -0.37659 -0.36863 -0.36591 -0.35168 -0.34016 -0.33842 -0.33217 -0.32935 -0.32295 -0.31717 -0.30291 -0.29855 -0.28834 -0.28494 -0.27849 -0.27254 -0.26658 -0.26343 -0.24590 -0.23527 -0.23058 -0.20747 -0.20385 -0.02490 0.05700 0.07995 0.08200 0.08518 0.09658 0.10572 0.10882 0.11450 0.11845 0.12098 0.12688 0.12866 0.13379 0.13606 0.14145 0.15184 0.15628 0.15863 0.16275 0.16629 0.16805 0.17663 0.17893 0.18369 0.18579 0.19677 0.19737 0.20116 0.20826 0.21269 0.21755 0.22289 0.22875 0.24238 0.24285 0.24488 0.25737 0.26470 0.27261 0.27898 0.28981 0.29414 0.30433 0.30661 0.31380 0.31551 0.32413 0.33725 0.34151 0.34812 0.35592 0.36910 0.37163 0.37685 0.38282 0.39319 0.40724 0.40950 0.42428 0.42758 0.42933 0.43721 0.45368 0.46124 0.47111 0.48153 0.48669 0.49378 0.51748 0.52099 0.53166 0.55163 0.55901 0.57109 0.57457 0.58763 0.61122 0.62769 0.63094 0.64543 0.66318 0.66619 0.70204 0.71590 0.75348 0.77037 0.79457 0.80657 0.83663 0.86495 0.89439 0.90464 0.91868 0.92809 0.94092 0.96895 0.98026 0.99696 1.00820 1.02786 1.03217 1.06246 1.08647 1.09677 1.09916 1.11264 1.11656 1.12582 1.13731 1.14317 1.15215 1.16247 1.16711 1.17773 1.20088 1.20705 1.22008 1.24063 1.24900 1.28593 1.29787 1.31914 1.34441 1.38210 1.42116 1.48706 1.51518 1.52729 1.59551 1.77029 22.41496 22.52790 22.56692 22.59572 22.62039 22.63380 22.65367 22.66512 22.69383 22.69655 22.70837 22.72462 22.72929 22.74850 22.76219 41.51784 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.443566 0.424160 -0.211388 -0.242376 -0.499227 0.001385 -0.529568 -0.527533 -0.502787 0.741524 -0.326924 -0.829580 -0.072799 -0.835715 -0.735457 -0.739241 0.277828 0.232569 0.236014 0.181644 0.210108 0.199827 0.208247 0.211116 0.214151 0.205152 0.208276 0.213442 0.227395 0.220022 0.211988 0.227681 0.224925 0.201892 0.209071 0.232808 0.203988 0.209363 0.232811 0.328776 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 O C C C C C C C C C C C C C C C -0.114790 0.424160 0.066440 -0.009806 -0.263213 0.183029 -0.119633 -0.108170 -0.083485 0.741524 -0.118648 -0.168721 0.139189 -0.383109 -0.091686 -0.093080 0.00000 -2.16208684e-01 4.05843827e-01 -6.41569038e-01 1.72246257e+02 2.43126575e+00 1.52017757e+02 -7.22117802e+00 2.94104258e-01 1.46745532e+02 -18.2307 -14.0879 -11.2031 -0.0006 -0.0004 -0.0003 54.5604 69.0374 86.6782 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.2832 68.8328 86.6570 114.8070 149.7556 175.7146 195.6835 208.7380 221.6948 235.0837 239.4604 250.9201 261.3519 303.7595 304.9252 341.1741 373.6331 385.5473 410.5685 431.9121 437.8817 447.6008 484.3924 540.3827 584.6388 609.9038 653.1359 672.9983 710.7853 794.7085 806.9132 821.6309 845.0094 850.4924 880.5199 894.7589 907.7971 914.9515 918.0519 938.8625 950.4053 952.7749 963.7801 970.1722 990.6534 1005.1027 1016.5527 1038.6096 1055.6061 1074.0211 1098.5977 1117.3054 1125.2570 1144.2776 1152.2767 1169.6294 1175.8448 1179.9060 1200.3925 1204.2426 1211.6895 1215.7180 1242.9577 1260.1743 1270.4332 1275.6969 1293.8558 1297.1055 1302.4141 1313.9310 1318.1392 1328.6337 1335.1695 1340.7699 1362.4721 1365.3874 1379.4235 1385.1985 1395.0515 1436.3032 1452.8827 1462.0817 1467.4115 1470.4508 1474.3766 1478.9126 1481.3612 1485.1538 1495.1386 1667.5422 2922.3271 2951.7684 2956.9949 2957.7216 2966.5517 2967.3437 2971.0276 2973.7058 2974.9595 2999.4628 3014.0095 3022.9326 3029.8416 3044.4176 3050.2529 3054.8702 3062.4171 3072.5004 3072.8949 3077.6978 3082.9315 3085.7269 3187.4709 3522.0415 2.5813 3.1710 4.1518 3.0104 2.0061 1.3729 1.1862 2.4631 1.8316 2.0878 1.7096 2.1507 1.3970 2.9716 2.1310 2.3283 2.3545 2.2808 2.5423 2.6654 2.5767 2.8616 4.1815 3.4956 2.9845 3.0864 3.1977 3.7607 1.2547 2.5420 2.0236 2.5513 2.4695 3.0770 2.1325 2.2398 2.1281 1.6613 1.5894 2.0921 1.4370 1.4805 2.1398 1.7166 1.9095 2.1203 2.1363 1.7106 1.4485 1.8134 2.3010 1.5841 1.5195 1.6944 2.0205 1.5806 1.5054 1.8420 1.6419 1.7186 1.9896 1.6792 1.4622 1.3494 1.3789 1.6142 1.4812 1.4589 1.4801 1.4715 1.4061 1.3153 1.5762 1.4912 1.7107 1.6157 1.2236 1.2305 1.2057 1.1968 1.0900 1.0651 1.0527 1.0642 1.0626 1.0570 1.0619 1.0619 1.0504 5.5877 1.0812 1.0845 1.0699 1.0678 1.0388 1.0368 1.0374 1.0692 1.0669 1.0855 1.0970 1.1002 1.0883 1.0998 1.0979 1.0986 1.0978 1.0972 1.0944 1.0965 1.0933 1.0626 1.1139 1.0658 0.0045 0.0089 0.0184 0.0234 0.0265 0.0250 0.0268 0.0632 0.0530 0.0680 0.0578 0.0798 0.0562 0.1615 0.1167 0.1597 0.1937 0.1997 0.2525 0.2930 0.2911 0.3378 0.5781 0.6014 0.6010 0.6764 0.8037 1.0036 0.3735 0.9459 0.7763 1.0148 1.0389 1.3114 0.9741 1.0565 1.0333 0.8194 0.7893 1.0865 0.7648 0.7918 1.1711 0.9519 1.1041 1.2620 1.3007 1.0872 0.9510 1.2325 1.6362 1.1651 1.1336 1.3072 1.5806 1.2740 1.2263 1.5109 1.3939 1.4684 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