Gaussian 09 GINC-KIMIK2021 CBGUSER 000196408 EM64L-G09RevD.01 31-Oct-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 236.1806999999999 0 1 AuxInfo=1/0/N:15,19,13,11,9,7,5,3,4,6,8,10,12,14,16,17,18,2,1/CRV:15.2,16.2,17.3,18.1/rA:49OO1CCCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s1s2s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17164.inp" -scrdir="/scratch/" chk=000196408.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 000196408 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 16 16 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 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 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 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 (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 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 15 15 15 16 17 19 19 19 18 19 18 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 44 45 46 17 18 47 48 49 1.3847 1.4526 1.2101 1.5347 1.5347 1.1071 1.1071 1.5347 1.1072 1.1072 1.5347 1.1071 1.1071 1.5346 1.1072 1.1072 1.5347 1.1071 1.1071 1.5348 1.1075 1.1075 1.5345 1.1071 1.1071 1.533 1.1075 1.1075 1.5352 1.1069 1.1069 1.5401 1.1085 1.1085 1.5271 1.1076 1.1076 1.4382 1.1171 1.1171 1.0959 1.0957 1.0959 1.2079 1.4238 1.095 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 18 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 44 44 45 1 1 2 1 1 1 47 47 48 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 15 15 15 15 15 15 18 18 18 19 19 19 19 19 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 44 45 46 45 46 46 2 17 17 47 48 49 48 49 49 115.922 111.4171 109.8968 109.8969 109.8424 109.8425 105.7917 111.4223 109.8455 109.8455 109.9057 109.906 105.7606 111.4352 109.8865 109.8864 109.8538 109.8537 105.7697 111.3722 109.8207 109.8205 109.9342 109.9345 105.8086 111.4384 109.8871 109.8871 109.8455 109.846 105.7817 111.381 109.8365 109.8363 109.9478 109.948 105.7376 111.4384 109.8672 109.8676 109.8666 109.8664 105.7793 111.1637 109.7613 109.7611 110.0827 110.0825 105.8529 111.4918 109.9644 109.9644 109.7753 109.7754 105.7075 111.1332 110.184 110.1839 109.7508 109.7509 105.6961 111.7191 109.858 109.858 109.7044 109.7046 105.8266 111.6346 110.0511 110.051 109.8258 109.8256 105.2599 111.6117 111.1845 111.6115 107.4173 107.3692 107.4174 121.6015 109.0418 129.3566 102.4189 109.675 109.7079 112.022 112.0224 110.6782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A89 A90 A91 A92 14 16 14 16 16 17 16 17 17 18 17 18 39 39 39 39 -1 -1 -2 -2 179.73 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2928 180.1503 180.5062 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 19 19 18 18 18 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 42 42 43 43 1 1 1 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 2 17 47 48 49 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 44 45 46 44 45 46 44 45 46 1 2 1 2 1 2 0.0173 -179.9862 -179.742 61.1479 -60.6165 -179.9995 57.9654 -57.964 -58.0128 179.9521 64.0227 58.0136 -64.0215 -179.9509 -180.0 -57.9938 57.994 57.9819 179.9881 -64.0241 -57.9816 64.0246 -179.9876 179.9984 57.9779 -57.9808 -58.0013 179.9782 64.0194 57.9979 -64.0226 -179.9814 179.9986 -58.0031 57.9998 57.9735 179.9718 -64.0253 -57.9764 64.0219 -179.9752 179.9978 57.9434 -57.9477 -58.0474 179.8982 64.0071 58.0431 -64.0114 -179.9024 -179.9948 57.9939 -57.9834 57.983 -64.0283 179.9943 -57.9722 -179.9835 64.0391 -179.9971 57.9746 -57.9692 -58.0071 179.9647 64.0208 58.013 -64.0152 -179.9591 -179.9988 -58.0002 58.0025 -57.9872 64.0114 -179.9859 57.9891 179.9877 -64.0096 -179.9949 -58.118 58.1283 -58.1535 63.7233 179.9697 58.1641 -179.9591 -63.7127 179.9957 58.0077 -58.016 57.888 -64.1 179.8763 -57.8966 -179.8846 64.0918 -179.9934 -57.7736 57.7872 57.8779 -179.9023 -64.3415 -57.8648 64.355 179.9157 60.0685 179.9915 -60.0854 -177.8552 -57.9322 61.9909 -62.008 57.915 177.8381 179.9897 -0.0149 57.7818 -122.2228 -57.8034 122.192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 294 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 49 49 49 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= 15225 NPrTT= 75180 LenC2= 9917 LenP2D= 30560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.13D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00246 0.00300 0.00306 0.00307 0.00307 0.00307 0.00307 0.00309 0.00310 0.00329 0.00406 0.00528 0.00970 0.01321 0.01911 0.03270 0.03404 0.03405 0.03407 0.03408 0.03410 0.03413 0.03414 0.03423 0.03451 0.03475 0.03520 0.04037 0.04160 0.04691 0.04767 0.04768 0.04769 0.04770 0.04770 0.04773 0.04780 0.04794 0.04807 0.04850 0.04892 0.05482 0.05562 0.06182 0.08172 0.08324 0.08370 0.08405 0.08407 0.08427 0.08430 0.08435 0.08440 0.08442 0.08444 0.08463 0.10108 0.10641 0.11354 0.12091 0.12240 0.12256 0.12265 0.12279 0.12282 0.12286 0.12288 0.12289 0.12291 0.12385 0.13264 0.14278 0.15921 0.16009 0.16022 0.16029 0.16043 0.20266 0.21564 0.21902 0.21907 0.21908 0.21909 0.21910 0.21910 0.21916 0.21932 0.22191 0.23036 0.23562 0.24394 0.25981 0.28548 0.28948 0.28980 0.28994 0.28994 0.28996 0.28998 0.29003 0.29014 0.29158 0.29619 0.31608 0.31876 0.31953 0.32708 0.32762 0.32852 0.32856 0.32862 0.32866 0.32868 0.32871 0.32898 0.32899 0.32903 0.32903 0.32907 0.32908 0.32910 0.32910 0.32911 0.32911 0.32920 0.32928 0.32935 0.32990 0.33633 0.34142 0.34163 0.34227 0.34289 0.34392 0.34621 0.39666 0.42017 0.43557 0.84504 1.01408 RFO step: Lambda=-2.07590620D-08. 1 2 0.00062791 0.00000029 0.00000021 0.00000008 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 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 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 2.65020 2.80353 2.37572 2.92030 2.92004 2.09816 2.09832 2.91998 2.09797 2.09806 2.92037 2.09813 2.09822 2.92038 2.09807 2.09821 2.92028 2.09818 2.09834 2.91977 2.09738 2.09745 2.92044 2.09837 2.09824 2.91787 2.09822 2.09836 2.92110 2.09826 2.09841 2.93873 2.09188 2.09183 2.91800 2.09646 2.09630 2.77558 2.09628 2.09611 2.09105 2.08941 2.09103 2.33524 2.72156 2.07654 2.08468 2.08467 2.00267 1.97909 1.90713 1.90639 1.90691 1.90652 1.85361 1.97739 1.90672 1.90690 1.90725 1.90773 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-0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00097 -0.00137 -0.00119 -0.00158 -0.00124 -0.00163 2.65017 2.80349 2.37570 2.92030 2.92004 2.09817 2.09833 2.91997 2.09798 2.09806 2.92037 2.09813 2.09823 2.92038 2.09807 2.09822 2.92028 2.09818 2.09835 2.91977 2.09738 2.09745 2.92043 2.09837 2.09825 2.91784 2.09823 2.09837 2.92110 2.09827 2.09842 2.93873 2.09189 2.09184 2.91799 2.09646 2.09631 2.77557 2.09627 2.09613 2.09107 2.08943 2.09104 2.33526 2.72170 2.07655 2.08470 2.08469 2.00263 1.97908 1.90713 1.90639 1.90690 1.90653 1.85362 1.97739 1.90672 1.90690 1.90725 1.90772 1.85379 1.97811 1.90698 1.90756 1.90660 1.90691 1.85354 1.97784 1.90679 1.90654 1.90757 1.90691 1.85411 1.97926 1.90714 1.90627 1.90699 1.90656 1.85339 1.97528 1.90724 1.90736 1.90768 1.90812 1.85425 1.97874 1.90738 1.90683 1.90678 1.90650 1.85342 1.97121 1.90694 1.90665 1.91043 1.90956 1.85545 1.97886 1.90838 1.90762 1.90582 1.90565 1.85332 1.95292 1.91972 1.91931 1.90419 1.90387 1.86147 1.97241 1.90512 1.90492 1.91183 1.91195 1.85383 1.98672 1.91016 1.91047 1.90033 1.90092 1.85026 1.93666 1.94723 1.93675 1.88147 1.87759 1.88134 2.14713 1.93728 2.19877 1.82663 1.92543 1.92532 1.94109 1.94121 1.90347 3.14107 3.07777 3.14042 3.18644 -0.00010 -3.14144 3.14156 1.05207 -1.05206 3.13871 1.00806 -1.01308 -1.01281 3.13972 1.11859 1.00807 -1.12258 3.13947 -3.13812 -1.00761 1.01374 1.01327 -3.13941 -1.11806 -1.00756 1.12294 -3.13889 -3.13912 1.01264 -1.00872 -1.00876 -3.14019 1.12164 1.01313 -1.11830 -3.13965 3.13808 -1.01319 1.00735 1.00736 3.13927 -1.12336 -1.01342 1.11849 3.13904 3.13980 1.00965 -1.01259 -1.01240 3.14064 1.11840 1.00960 -1.12054 3.14040 -3.13701 1.01471 -1.00632 1.01418 -1.11728 -3.13831 -1.00645 -3.13791 1.12424 -3.13850 1.01398 -1.00913 -1.00860 -3.13930 1.12077 1.01431 -1.11639 -3.13950 3.13940 -1.01275 1.00914 -1.01198 1.11905 3.14094 1.00853 3.13956 -1.12173 3.14045 -1.02332 1.02173 -1.01399 1.10542 -3.13272 1.01271 3.13212 -1.10601 -3.13769 1.01351 -1.00569 1.01304 -1.11895 -3.13815 -1.00633 -3.13832 1.12566 -3.13412 -1.00344 1.01739 1.02072 -3.13178 -1.11096 -1.00651 1.12417 -3.13819 1.04653 -3.13827 -1.03998 -3.10843 -1.01005 1.08824 -1.08152 1.01686 3.11515 3.12744 -0.01309 0.99883 -2.14170 -1.02565 2.11700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000006 0.004012 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.216654e-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 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 15 15 15 16 17 19 19 19 18 19 18 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 44 45 46 17 18 47 48 49 1.4024 1.4836 1.2572 1.5454 1.5452 1.1103 1.1104 1.5452 1.1102 1.1102 1.5454 1.1103 1.1103 1.5454 1.1102 1.1103 1.5453 1.1103 1.1104 1.5451 1.1099 1.1099 1.5454 1.1104 1.1103 1.5441 1.1103 1.1104 1.5458 1.1104 1.1104 1.5551 1.107 1.1069 1.5441 1.1094 1.1093 1.4688 1.1093 1.1092 1.1065 1.1057 1.1065 1.2358 1.4402 1.0989 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 44 44 45 1 1 2 1 1 1 47 47 48 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 15 15 15 15 15 15 18 18 18 19 19 19 19 19 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 44 45 46 45 46 46 2 17 17 47 48 49 48 49 49 114.7447 113.3933 109.2705 109.2278 109.2578 109.2358 106.2042 113.2962 109.247 109.2572 109.2771 109.3049 106.2138 113.3378 109.262 109.2954 109.2402 109.258 106.1993 113.3223 109.2512 109.2364 109.296 109.2579 106.232 113.4037 109.2707 109.2215 109.2628 109.238 106.1911 113.175 109.2767 109.2839 109.3015 109.3281 106.2405 113.3743 109.2851 109.2531 109.2503 109.2343 106.1927 112.9436 109.2602 109.243 109.4592 109.4082 106.3095 113.3806 109.342 109.2987 109.1952 109.1857 106.1867 111.8925 109.9913 109.9681 109.103 109.0843 106.6551 113.0106 109.1556 109.1441 109.5394 109.5464 106.2167 113.8308 109.4429 109.4627 108.8826 108.9129 106.0126 110.9621 111.5683 110.9672 107.8005 107.5782 107.7932 123.0168 111.0028 125.9805 104.6568 110.3171 110.3134 111.2176 111.2252 109.0605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 A90 A91 14 16 14 16 17 16 17 18 17 39 39 39 -1 -1 -2 179.9621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.3481 179.9097 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 19 19 18 18 18 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 42 42 43 1 1 1 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 18 18 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 2 17 47 48 49 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 44 45 46 44 45 46 44 45 46 1 2 1 2 1 -0.0084 -179.9961 180.0131 60.2948 -60.2614 179.8295 57.7521 -58.0499 -58.0344 179.8882 64.0862 57.7528 -64.3246 179.8734 -179.8022 -57.7329 58.0814 58.0546 -179.8761 -64.0618 -57.7299 64.3394 -179.8464 -179.858 58.0194 -57.7951 -57.7973 -179.9199 64.2655 58.048 -64.0746 -179.8891 179.7955 -58.0547 57.7135 57.7141 179.8639 -64.3679 -58.0672 64.0826 179.8508 179.8899 57.8423 -58.023 -58.0124 179.9399 64.0746 57.839 -64.2086 179.926 -179.7394 58.1366 -57.6592 58.1064 -64.0176 -179.8134 -57.6666 -179.7906 64.4136 -179.8209 58.0983 -57.8178 -57.7872 -179.868 64.216 58.1168 -63.964 -179.8801 179.8736 -58.0274 57.8183 -57.983 64.116 179.9617 57.7829 179.8819 -64.2724 179.9292 -58.6374 58.5355 -58.1018 63.3317 -179.4954 58.0189 179.4524 -63.3747 -179.778 58.0684 -57.6237 58.0414 -64.1123 -179.8044 -57.6598 -179.8135 64.4945 -179.5726 -57.4924 58.2931 58.483 -179.4367 -63.6512 -57.6704 64.4098 -179.8047 59.9626 -179.8085 -59.5855 -178.099 -57.8702 62.3529 -61.9661 58.2628 178.4859 179.2448 -0.6718 57.2968 -122.6199 -58.6946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:15,19,13,11,9,7,5,3,4,6,8,10,12,14,16,17,18,2,1/CRV:15.2,16.2,17.3,18.1/rA:49OO1CCCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s1s2s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266686 0.000000 12.174399 11.594468 0.000000 10.832464 10.133587 1.534669 0.000000 13.364799 12.598585 1.534701 2.535858 0.000000 9.662775 9.210072 2.535938 1.534701 3.900893 0.000000 14.694533 14.032178 2.536146 3.900998 1.534687 5.072085 0.000000 8.302936 7.714957 3.900335 2.535111 5.070969 1.534583 6.397969 0.000000 15.898590 15.087374 3.901251 5.072063 2.536205 6.398808 1.534712 7.607174 0.000000 7.168640 6.933975 5.071266 3.900084 6.397717 2.535327 7.607412 1.534804 8.917329 0.000000 17.219246 16.499461 5.072174 6.398658 3.901063 7.608112 2.536027 8.917245 1.534472 10.143439 0.000000 5.782212 5.406012 6.393370 5.065850 7.601707 3.896399 8.912530 2.530741 10.137911 1.533005 11.439077 0.000000 18.434142 17.590887 6.400090 7.609339 5.073481 8.919355 3.902170 10.144450 2.537276 11.445286 1.535249 12.675187 0.000000 4.719177 4.918668 7.605924 6.396318 8.915608 5.069986 10.142070 3.899561 11.442591 2.534659 12.678097 1.540109 13.973938 0.000000 19.744823 18.981950 7.606792 8.915796 6.396253 10.142729 5.070648 11.441892 3.897661 12.678054 2.534627 13.967136 1.527132 15.212711 0.000000 3.356091 3.521169 8.834528 7.529761 10.065566 6.313481 11.362376 4.994770 12.601741 3.812583 13.893127 2.464500 15.138994 1.438233 16.423688 0.000000 2.287133 2.382629 9.907378 8.549681 11.080298 7.410083 12.420488 6.024095 13.613198 4.952445 14.941261 3.515852 16.148235 2.646144 17.464338 1.207920 0.000000 1.384673 1.210139 11.199855 9.798367 12.312190 8.734044 13.691429 7.300303 14.833830 6.324075 16.196720 4.843887 17.360844 4.069826 18.707871 2.631665 1.423804 0.000000 1.452554 2.668061 13.539050 12.165466 14.688902 11.043959 16.047090 9.649126 17.216310 8.573159 18.562644 7.149621 19.747093 6.155608 21.080841 4.767335 3.633990 2.405350 0.000000 12.306862 11.847689 1.107100 2.176541 2.175872 2.767633 2.766808 4.195142 4.194802 5.191465 5.191147 6.578136 6.582887 7.686913 7.687199 8.964655 10.068973 11.391258 13.691943 0.000000 12.306782 11.847638 1.107099 2.176541 2.175873 2.767641 2.766806 4.195165 4.194787 5.191469 5.191091 6.578131 6.582842 7.686929 7.687155 8.964633 10.068928 11.391196 13.691811 1.765913 0.000000 10.850572 10.019239 2.175965 1.107209 2.766401 2.176766 4.194444 2.766719 5.190781 4.194689 6.581337 5.185287 7.688774 6.580212 9.046954 7.616336 8.573130 9.762996 12.143866 3.093303 2.539762 0.000000 10.850672 10.019307 2.175965 1.107208 2.766390 2.176768 4.194437 2.766695 5.190781 4.194698 6.581373 5.185304 7.688802 6.580207 9.046982 7.616373 8.573193 9.763078 12.144025 2.539769 3.093303 1.765724 0.000000 13.379176 12.506524 2.176452 2.767238 1.107119 4.195210 2.176020 5.190529 2.766991 6.581273 4.194746 7.681603 5.192604 9.048193 6.578499 10.130225 11.098125 12.283776 14.670708 3.093128 2.539567 2.535424 3.089661 0.000000 13.379250 12.506574 2.176451 2.767238 1.107119 4.195204 2.176020 5.190511 2.767013 6.581270 4.194815 7.681608 5.192662 9.048179 6.578550 10.130245 11.098167 12.283835 14.670833 2.539562 3.093127 3.089681 2.535413 1.765688 0.000000 9.829317 9.527008 2.766211 2.175650 4.194086 1.107174 5.190640 2.177000 6.581327 2.767713 7.687405 4.192631 9.050906 5.190745 10.202682 6.494416 7.624910 8.978310 11.231058 2.535593 3.090023 3.093251 2.539605 4.735475 4.393870 0.000000 9.829182 9.526904 2.766231 2.175647 4.194102 1.107173 5.190665 2.177004 6.581340 2.767684 7.687394 4.192584 9.050898 5.190734 10.202676 6.494349 7.624813 8.978192 11.230859 3.090046 2.535623 2.539577 3.093249 4.393884 4.735484 1.766228 0.000000 14.804508 14.242179 2.767656 4.195484 2.176413 5.191999 1.107075 6.581989 2.175904 7.688177 2.766793 9.046085 4.195595 10.203024 5.190769 11.463912 12.549825 13.848492 16.176334 2.536104 3.090313 4.735946 4.394458 3.093203 2.539698 5.071697 5.370399 0.000000 14.804418 14.242118 2.767631 4.195466 2.176413 5.191975 1.107075 6.581981 2.175909 7.688152 2.766715 9.046057 4.195558 10.203008 5.190732 11.463869 12.549766 13.848419 16.176199 3.090276 2.536075 4.394454 4.735925 2.539722 3.093202 5.370336 5.071698 1.765757 0.000000 8.327337 7.564775 4.193398 2.765262 5.189073 2.175987 6.580070 1.107494 7.685845 2.177608 9.048290 2.762646 10.203195 4.195126 11.543454 5.125109 6.058073 7.253482 9.622655 4.735335 4.393775 2.534200 3.088691 5.069624 5.368318 3.093812 2.540230 6.938158 6.709690 0.000000 8.327476 7.564901 4.193398 2.765292 5.189087 2.175983 6.580069 1.107492 7.685861 2.177609 9.048321 2.762695 10.203229 4.195105 11.543482 5.125169 6.058176 7.253614 9.622870 4.393728 4.735355 3.088783 2.534207 5.368369 5.069620 2.540192 3.093811 6.709672 6.938150 1.765909 0.000000 15.910519 15.010430 4.195310 5.191497 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0.25757 0.50198 0.25757 0.51520 0.27177 0.51578 0.26617 0.51520 0.27178 0.51512 0.25242 0.51361 0.24704 0.51354 0.24699 1.3965 2.0380 -0.6581 2.5567 -121.0931 -124.8020 -117.1077 -11.2751 3.5678 2.4298 -0.0922 -3.8011 3.8932 -11.2751 3.5678 2.4298 -378.5600 44.6601 20.0156 -4.8192 58.4203 -13.6149 -46.8086 9.4278 1.5016 -13.4557 -28282.9831 -616.8677 -251.5965 -484.0495 -32.1284 -322.4238 77.1284 -203.0458 47.9951 -5635.7347 -5158.0590 -135.5691 165.3811 -18.8001 -58.4159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:15,19,13,11,9,7,5,3,4,6,8,10,12,14,16,17,18,2,1/CRV:15.2,16.2,17.3,18.1/rA:49OO1CCCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s1s2s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338519 0.000000 12.458343 11.739470 0.000000 11.099007 10.263726 1.545358 0.000000 13.678943 12.777980 1.545219 2.583028 0.000000 9.899018 9.305580 2.581561 1.545184 3.965303 0.000000 15.026211 14.226957 2.582235 3.965933 1.545395 5.163787 0.000000 8.522096 7.796417 3.964829 2.581982 5.165003 1.545399 6.511125 0.000000 16.260164 15.315817 3.965982 5.166338 2.583320 6.511736 1.545348 7.748297 0.000000 7.357760 6.982107 5.161261 3.963342 6.509292 2.579705 7.743473 1.545077 9.076225 0.000000 17.599018 16.744158 5.165134 6.512833 3.966538 7.746664 2.582912 9.078577 1.545428 10.326324 0.000000 5.956173 5.442001 6.503746 5.157131 7.740143 3.958710 9.070420 2.575155 10.323416 1.544068 11.644747 0.000000 18.841926 17.866738 6.512818 7.749676 5.166677 9.078994 3.966660 10.331610 2.583366 11.650363 1.545779 12.906700 0.000000 4.876178 4.946975 7.728874 6.498055 9.063733 5.147359 10.311046 3.955397 11.637135 2.567717 12.893851 1.555111 14.214086 0.000000 20.168729 19.273982 7.741896 9.074674 6.508071 10.323393 5.159697 11.647253 3.961921 12.903016 2.576798 14.216456 1.544140 15.470481 0.000000 3.468417 3.536559 9.009778 7.689484 10.272244 6.440378 11.585436 5.107924 12.855324 3.889635 14.164197 2.534046 15.438456 1.468773 16.738367 0.000000 2.342809 2.404599 10.126998 8.757332 11.336666 7.577990 12.690170 6.182297 13.917700 5.064865 15.260547 3.623687 16.499434 2.704526 17.828931 1.235754 0.000000 1.402426 1.257178 11.421464 10.006858 12.570585 8.903557 13.963792 7.457924 15.141332 6.439290 16.519357 4.949563 17.715739 4.142458 19.076978 2.674348 1.440188 0.000000 1.483565 2.724251 13.815566 12.420317 14.990087 11.275818 16.369461 9.858809 17.564155 8.763251 18.931843 7.318109 20.140571 6.325232 21.493710 4.889108 3.700757 2.430954 0.000000 12.592284 11.992811 1.110300 2.180237 2.179949 2.811166 2.811920 4.253950 4.255208 5.280931 5.285965 6.685819 6.695083 7.808616 7.824892 9.136354 10.283297 11.609991 13.975218 0.000000 12.576388 11.980278 1.110384 2.179746 2.179727 2.808322 2.809066 4.250328 4.251070 5.275787 5.279039 6.679473 6.687352 7.801288 7.814606 9.126519 10.271592 11.596545 13.958088 1.775895 0.000000 11.111224 10.146438 2.179858 1.110200 2.810411 2.180095 4.251954 2.809850 5.281776 4.250753 6.688548 5.273178 7.824773 6.678566 9.199637 7.774982 8.781863 9.970792 12.387719 3.095543 2.535809 0.000000 11.126342 10.158970 2.180023 1.110244 2.812917 2.180489 4.255726 2.812267 5.287780 4.253677 6.696346 5.278151 7.834153 6.683781 9.210887 7.783451 8.792681 9.983784 12.404317 2.534955 3.095359 1.775815 0.000000 13.686742 12.681828 2.179990 2.810493 1.110281 4.251800 2.179862 5.280921 2.810350 6.686450 4.251851 7.816037 5.281538 9.192102 6.683995 10.334393 11.353560 12.539777 14.960937 3.095532 2.536169 2.580694 3.134767 0.000000 13.704759 12.697560 2.180461 2.813762 1.110332 4.255949 2.180130 5.286990 2.813410 6.693227 4.256691 7.824680 5.288004 9.201211 6.692348 10.346288 11.367561 12.555824 14.980485 2.535089 3.095755 3.135660 2.586940 1.775782 0.000000 10.065244 9.621501 2.810678 2.179795 4.253817 1.110248 5.283425 2.180564 6.692950 2.809042 7.828971 4.249118 9.211884 5.264248 10.387097 6.614334 7.783751 9.142342 11.469099 2.583156 3.132097 3.095468 2.535117 4.786909 4.448867 0.000000 10.051233 9.611272 2.808721 2.179663 4.250671 1.110327 5.278258 2.180129 6.686347 2.807114 7.820084 4.245745 9.201893 5.260097 10.374862 6.607034 7.774297 9.131012 11.453927 3.133122 2.577861 2.535799 3.095695 4.442681 4.787828 1.776133 0.000000 15.139888 14.439072 2.812172 4.255419 2.180277 5.284342 1.110307 6.693237 2.180134 7.825991 2.813236 9.204138 4.256178 10.373306 5.280222 11.686524 12.817641 14.120812 16.506874 2.584903 3.133537 4.787941 4.449677 3.095587 2.535027 5.168049 5.459729 0.000000 15.120394 14.422641 2.808763 4.250803 2.179705 5.277629 1.110396 6.685500 2.179878 7.816735 2.809441 9.193646 4.252208 10.361720 5.273257 11.672710 12.802100 14.103603 16.486092 3.133032 2.578012 4.442466 4.787222 2.535990 3.095423 5.458098 5.155863 1.775759 0.000000 8.539318 7.642863 4.251711 2.810126 5.281636 2.180043 6.688286 1.109884 7.824874 2.180083 9.204487 2.801893 10.387136 4.246630 11.743886 5.237093 6.218391 7.410889 9.819055 4.787261 4.442578 2.580901 3.135079 5.161588 5.464500 3.095752 2.535754 7.042900 6.807986 0.000000 8.553889 7.654254 4.254250 2.811667 5.285870 2.180163 6.693895 1.109921 7.832296 2.180454 9.213685 2.804916 10.397803 4.249518 11.756405 5.244226 6.228285 7.423090 9.834950 4.447891 4.786326 3.133971 2.585176 5.462421 5.172109 2.535498 3.095572 6.820707 7.040895 1.775615 0.000000 16.286128 15.253059 4.256835 5.289038 2.814398 6.696289 2.180497 7.834024 1.110407 9.212901 2.180115 10.390991 2.812527 11.748542 4.252622 12.918692 13.947069 15.133328 17.560245 4.450205 4.788437 5.465403 5.174738 3.136097 2.587808 6.821970 7.043475 2.534870 3.095853 7.953392 7.759891 0.000000 16.263530 15.232424 4.251687 5.281172 2.810137 6.687479 2.180035 7.823181 1.110343 9.201273 2.179861 10.377432 2.810685 11.734422 4.248997 12.901956 13.928310 15.112546 17.536036 4.787507 4.442731 5.160573 5.463115 2.579888 3.134379 7.041357 6.807650 3.095653 2.536731 7.741451 7.949560 1.775816 0.000000 7.578272 7.396068 5.280545 4.251654 6.689794 2.809102 7.824828 2.179879 9.208067 1.110330 10.389334 2.181571 11.755255 2.792982 12.955197 4.169604 5.366074 6.763834 9.008913 5.164125 5.456286 4.785681 4.446001 7.039646 6.818068 2.580972 3.131921 7.749007 7.940981 3.095487 2.534626 9.305408 9.462540 0.000000 7.565269 7.388170 5.275825 4.248790 6.684150 2.806659 7.817260 2.179712 9.199262 1.110407 10.378361 2.180969 11.743223 2.791549 12.940992 4.164033 5.358159 6.754143 8.995120 5.456452 5.154002 4.441572 4.785761 6.806692 7.040739 3.130806 2.576146 7.942477 7.731991 2.535704 3.095671 9.465300 9.285991 1.777163 0.000000 17.700578 16.929239 5.287399 6.696954 4.257612 7.831456 2.813902 9.214184 2.181263 10.392437 1.110351 11.753440 2.179667 12.947884 2.804350 14.251296 15.371076 16.656730 19.055242 5.172408 5.461663 7.045156 6.825394 4.789326 4.452588 7.755529 7.947287 2.587522 3.134148 9.469310 9.310536 2.536296 3.096302 10.336461 10.476852 0.000000 17.677626 16.908744 5.281082 6.688778 4.253132 7.821681 2.811619 9.202879 2.180763 10.379855 1.110433 11.739303 2.179605 12.932778 2.801235 14.233921 15.351920 16.635794 19.030836 5.463013 5.158827 6.809629 7.044817 4.443696 4.789677 7.946845 7.736654 3.136832 2.580831 9.290063 9.467274 3.096183 2.536484 10.475782 10.312755 1.775773 0.000000 5.984125 5.221546 6.699333 5.291555 7.837538 4.260458 9.218343 2.817928 10.403076 2.185920 11.766549 1.106975 12.976349 2.184153 14.322369 2.781043 3.684074 4.880212 7.268999 6.825577 7.046669 5.468233 5.177434 7.955956 7.764353 4.454348 4.792112 9.312778 9.470276 3.138775 2.592265 10.352112 10.489496 2.540811 3.099820 11.845072 11.963294 0.000000 5.969497 5.212079 6.694238 5.287903 7.831272 4.257675 9.210465 2.816758 10.393789 2.185602 11.755366 1.106947 12.963930 2.183890 14.308003 2.774648 3.674483 4.868630 7.253700 7.047854 6.814139 5.168620 5.470415 7.749292 7.959005 4.792622 4.447990 9.472820 9.294435 2.587727 3.141682 10.494462 10.329131 3.099989 2.540013 11.966203 11.819427 1.775705 0.000000 18.864831 17.813729 6.693725 7.832204 5.286016 9.212284 4.253873 10.396345 2.811398 11.757296 2.178446 12.961158 1.109398 14.305654 2.181977 15.491626 16.524688 17.709491 20.137754 6.820196 7.040843 7.950330 7.758645 5.462228 5.171734 9.305849 9.464477 4.447256 4.786024 10.484775 10.343772 2.583936 3.133995 11.831627 11.952819 2.532457 3.093652 12.935960 13.045284 0.000000 18.839562 17.789981 6.685873 7.821652 5.278889 9.200888 4.250042 10.382753 2.807707 11.742972 2.178236 12.944760 1.109317 14.288716 2.182006 15.472099 16.503131 17.685849 20.110752 7.040701 6.806445 7.738530 7.948301 5.157862 5.460436 9.463091 9.285729 4.786106 4.442170 10.319387 10.481114 3.130972 2.577980 11.950551 11.806436 3.093489 2.534751 13.040406 12.907037 1.774466 0.000000 5.201172 5.520784 7.794176 6.665805 9.178842 5.254230 10.354355 4.236084 11.721485 2.790436 12.923025 2.190292 14.278071 1.109304 15.489420 2.107710 3.237897 4.633507 6.659528 7.915659 7.707840 6.793042 7.024521 9.269819 9.445893 5.430775 5.130035 10.448426 10.285787 4.434595 4.777004 11.935711 11.790004 3.109216 2.553981 13.002519 12.866513 3.099246 2.543691 14.454589 14.329424 0.000000 5.208604 5.518993 7.805654 6.674400 9.190375 5.263443 10.368524 4.241390 11.736169 2.797061 12.940387 2.190482 14.295954 1.109214 15.509901 2.108029 3.239248 4.635462 6.666391 7.726844 7.921510 7.027730 6.804016 9.448254 9.288294 5.143722 5.438371 10.311691 10.452323 4.779146 4.438707 11.816914 11.936271 2.562805 3.117921 12.899099 13.006163 2.539109 3.099166 14.362388 14.455527 1.771934 0.000000 20.275501 19.452535 7.859763 9.239544 6.723381 10.419764 5.317933 11.782660 4.284123 12.985790 2.844893 14.332537 2.198029 15.542807 1.106537 16.836249 17.945248 19.214975 21.618318 7.987551 7.775038 9.323252 9.503449 6.840756 7.077567 10.517789 10.352821 5.501943 5.197085 11.847374 11.993362 4.816338 4.470400 13.065865 12.928880 3.169552 2.616288 14.522176 14.397634 3.108250 2.546876 15.482614 15.605843 0.000000 21.041634 20.069762 8.672910 9.945531 7.363517 11.249550 6.100035 12.526825 4.782107 13.826302 3.540450 15.101503 2.205023 16.392752 1.105670 17.631440 18.699356 19.919937 22.344160 8.795124 8.785487 10.017502 10.028699 7.463181 7.471103 11.345375 11.333340 6.269516 6.263970 12.583078 12.595722 4.940918 4.938397 13.905481 13.891321 3.819829 3.819142 15.175312 15.160805 2.529210 2.531748 16.435089 16.455310 1.787447 0.000000 20.296140 19.472003 7.863171 9.245705 6.726424 10.426553 5.317755 11.791754 4.284529 12.995473 2.842025 14.344401 2.198083 15.555108 1.106524 16.851177 17.962245 19.234129 21.640778 7.788873 7.978629 9.498484 9.341964 7.072517 6.853834 10.371969 10.510812 5.204002 5.491934 11.989977 11.870109 4.476671 4.813489 12.952873 13.059935 2.616485 3.160136 14.425073 14.519695 2.549412 3.108346 15.595680 15.515474 1.785604 1.787353 0.000000 2.057531 3.791634 14.506254 13.154979 15.735489 11.941141 17.077211 10.576809 18.316992 9.387414 19.651829 8.007722 20.898894 6.870340 22.222636 5.501556 4.400212 3.313078 1.098856 14.624969 14.606499 13.161588 13.179206 15.738870 15.759414 12.083288 12.066727 17.180638 17.158562 10.586301 10.603258 18.341819 18.316674 9.565999 9.550561 19.746197 19.720661 8.025236 8.008630 20.921163 20.893338 7.108247 7.117948 22.321770 23.098223 22.344958 0.000000 2.134117 2.704543 14.007634 12.586594 15.134672 11.501558 16.537638 10.057155 17.692885 9.040352 19.081960 7.568572 20.257044 6.689929 21.629888 5.247593 4.048464 2.721552 1.103165 14.251251 14.122018 12.456588 12.600375 15.024573 15.149770 11.795306 11.644418 16.746904 16.630834 9.895341 10.070744 17.710112 17.595552 9.409639 9.225211 19.268024 19.160748 7.570448 7.341915 20.272780 20.166852 6.955223 7.185599 21.735726 22.458710 21.832008 1.817111 0.000000 2.134065 2.704148 14.022995 12.600582 15.152120 11.513277 16.556500 10.067295 17.713795 9.047614 19.104463 7.573983 20.281384 6.691095 21.655873 5.247878 4.048287 2.721248 1.103158 14.153874 14.249433 12.598090 12.487348 15.147881 15.061730 11.670585 11.791858 16.669939 16.744929 10.065561 9.921554 17.640817 17.706880 9.245122 9.403275 19.207406 19.266068 7.362735 7.561933 20.218320 20.269955 7.180161 6.960242 21.835491 22.485450 21.784600 1.817187 1.796878 0.000000 2.5815867 0.0417253 0.0412121 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= 212 213 214 214 217 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15225 NPrTT= 75180 LenC2= 9793 LenP2D= 30153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.12D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 211 212 212 213 213 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -814.554941749176 -814.643671090762 -0.088729341586 -814.918846135675 -0.275175044913 -813.262848732068 1.655997403607 -814.880918738499 -1.618070006431 -815.072337796876 -0.191419058378 -815.077225318276 -0.004887521399 -815.079325084650 -0.002099766374 -815.079573939351 -0.000248854701 -815.079578685561 -0.000004746210 -815.079641605249 -0.000062919688 -815.079641632468 -0.000000027220 -815.079641678220 -0.000000045752 -815.079641746088 -0.000000067868 -815.079641751131 -0.000000005043 -815.079641751628 -0.000000000497 -815.079641751679 -0.000000000051 -815.079641751687 -0.000000000008 -815.079641752 18 8.114732233324e+02 -4.323522252000e+03 1.483112659570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326648. IVT= 209148 IEndB= 209148 NGot= 939524096 MDV= 447103949 LenX= 447103949 LenY= 447041008 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.49431309e-01 8.01798320e-01 -2.58918078e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 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 0.003368827 0.019976774 -0.006652614 -0.002824858 -0.067404199 0.022545155 -0.000457443 -0.006497313 0.002127119 0.000454139 0.006268464 -0.002051241 0.000548735 0.006448724 -0.002111257 -0.000479841 -0.006163334 0.002014465 -0.000403305 -0.006420424 0.002103427 -0.000021744 0.005407576 -0.001769652 0.000656891 0.006168452 -0.002015921 -0.000815172 -0.004547731 0.001467588 0.000836981 -0.005918450 0.001953429 0.002681392 -0.000318907 0.000179368 0.001080522 0.000487740 -0.000100883 0.009318896 0.012165769 -0.003965971 0.005701825 -0.002436082 0.000932430 0.025391347 0.018931067 -0.005898429 -0.030399859 -0.020461268 0.006322579 0.002263957 0.048272531 -0.016137134 -0.004591369 0.004521508 -0.001646138 0.000000069 -0.000630850 -0.001958185 -0.000092540 0.000695335 0.001957079 -0.000055358 0.000700570 0.001860615 0.000035050 -0.000581690 -0.001922733 -0.000050167 0.000655266 0.001937962 0.000042213 -0.000664098 -0.001956208 -0.000013501 -0.000645749 -0.001892665 -0.000104311 0.000643128 0.001913202 -0.000008980 -0.000615149 -0.001975562 -0.000102060 0.000717152 0.001961222 -0.000078066 0.000816516 0.001572252 0.000004036 -0.000316226 -0.001763140 0.000078884 -0.000712770 -0.001952578 -0.000015512 0.000615083 0.001965414 -0.000076851 -0.000593348 -0.001803870 -0.000162686 0.000633508 0.001807593 0.000035378 -0.000603848 -0.002162817 -0.000057942 0.000833873 0.002105761 -0.000290759 0.001505428 -0.000767729 -0.000317830 0.001645823 -0.000318512 -0.000811620 -0.000352221 -0.001209166 -0.000886151 0.000455153 0.001128019 0.000083935 -0.004167056 -0.001863679 0.000001485 -0.002240638 0.004020337 -0.000401633 0.005427595 0.004231598 0.006118460 -0.003501493 0.001273699 -0.000166678 0.001802791 -0.006637806 -0.006804766 -0.001347448 0.000345141 -0.004184394 -0.003288694 0.004479237 -0.004027628 -0.005366843 -0.001670802 0.067404199 0.008903795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -815.090600126957 -815.090621569856 -0.000021442900 -815.090798570988 -0.000177001132 -815.090796736070 0.000001834919 -815.090798859147 -0.000002123078 -815.090798866199 -0.000000007052 -815.090798891903 -0.000000025704 -815.090798892386 -0.000000000483 -815.090798892589 -0.000000000202 -815.090798892616 -0.000000000027 -815.090798893 10 8.106405540246e+02 -4.286984789683e+03 1.465326215933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326648. IVT= 209148 IEndB= 209148 NGot= 939524096 MDV= 447103949 LenX= 447103949 LenY= 447041008 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807372 -18.761875 -10.042725 -9.948817 -9.935003 -9.933403 -9.920285 -9.905192 -9.897549 -9.891691 -9.888736 -9.886351 -9.885178 -9.885095 -9.884023 -9.883471 -9.882918 -9.882609 -9.877044 -1.006758 -0.928945 -0.749627 -0.730455 -0.720332 -0.707188 -0.693246 -0.674269 -0.655343 -0.637004 -0.608260 -0.577254 -0.560831 -0.539908 -0.522089 -0.513649 -0.507587 -0.505060 -0.481309 -0.438834 -0.433045 -0.426092 -0.422413 -0.414233 -0.407587 -0.397667 -0.385173 -0.378942 -0.377435 -0.377392 -0.363623 -0.360612 -0.360024 -0.353430 -0.340230 -0.330896 -0.325624 -0.318961 -0.309995 -0.307393 -0.301281 -0.293704 -0.289306 -0.285170 -0.282688 -0.279566 -0.275511 -0.274141 -0.270898 -0.268904 -0.256809 -0.255980 -0.248917 -0.248498 -0.225111 -0.078574 -0.008766 0.054948 0.067612 0.077113 0.078642 0.085150 0.086374 0.091792 0.095157 0.099250 0.107112 0.116054 0.120386 0.128544 0.132498 0.140100 0.144610 0.145434 0.146578 0.153717 0.156046 0.160245 0.161434 0.166166 0.173056 0.175491 0.179437 0.180805 0.181654 0.185412 0.186503 0.189209 0.189295 0.195045 0.195978 0.199241 0.201124 0.213102 0.215931 0.218554 0.226720 0.228891 0.229725 0.235707 0.237105 0.241883 0.247088 0.249498 0.253879 0.254752 0.268703 0.270236 0.281205 0.282726 0.286390 0.292601 0.298099 0.300484 0.305894 0.306788 0.309206 0.310855 0.322455 0.323546 0.327288 0.335115 0.344415 0.353460 0.364452 0.368015 0.372054 0.383860 0.387550 0.389812 0.398937 0.407440 0.416473 0.433639 0.445461 0.449802 0.462408 0.464799 0.477249 0.479892 0.485094 0.501726 0.510894 0.514649 0.516641 0.523120 0.541284 0.543344 0.556260 0.563254 0.574608 0.579017 0.620282 0.646639 0.659066 0.693029 0.711527 0.734800 0.752639 0.824136 0.825718 0.832845 0.842377 0.847495 0.859410 0.876372 0.885389 0.895027 0.918586 0.932189 0.945689 0.953443 0.962804 0.968808 0.976847 0.994898 0.997641 0.999671 1.001643 1.024775 1.025845 1.036284 1.042095 1.045716 1.079846 1.085822 1.092639 1.103190 1.107951 1.118623 1.124120 1.128171 1.141818 1.147299 1.168926 1.174594 1.179187 1.180582 1.180975 1.192463 1.207848 1.215264 1.225191 1.259419 1.315122 1.345919 1.372696 1.435121 1.503551 1.570881 1.653649 1.701478 22.327212 22.486694 22.502302 22.524368 22.543103 22.565211 22.587764 22.609693 22.630865 22.648204 22.655099 22.667476 22.680316 22.689116 22.693506 22.695473 22.814275 41.495349 41.536590 29.116171 29.117182 15.957305 15.958543 15.952405 15.957272 15.951520 15.958109 15.958055 15.958064 15.958100 15.958108 15.958930 15.958111 15.958154 15.958130 15.958242 15.958129 15.957729 2.489049 2.824055 1.428558 1.350141 1.404026 1.498763 1.478908 1.458313 1.571599 1.501996 1.469613 1.545700 1.677538 1.441562 1.268970 1.206772 1.234779 1.246015 1.748463 0.829566 1.323234 0.836873 1.273497 0.855156 2.132395 0.889085 1.124573 1.509305 0.975704 1.104805 1.187622 1.289275 1.136897 1.046942 1.146431 1.041932 1.361951 1.175840 1.075157 2.184991 1.196491 1.082847 1.250192 1.386592 1.064875 1.185735 1.045993 1.167385 1.029918 1.006226 1.525286 2.316827 1.633614 1.377035 2.196949 2.026300 1.719332 1.912875 1.855850 1.171260 0.957196 0.971177 0.985873 0.959545 1.214226 1.058977 1.060206 1.031018 1.035286 1.576873 1.214053 1.118953 1.237271 0.881108 1.314277 1.335633 1.240911 1.218262 1.269599 1.326047 1.112369 1.252189 1.126340 1.351697 0.954108 0.978652 1.317709 1.443250 1.102592 1.086398 1.343640 1.166434 1.117658 1.445150 1.383548 1.100205 1.242468 1.767322 1.517264 1.321404 1.607123 1.582270 1.708157 1.331559 1.460181 1.311884 1.427717 1.122293 1.260097 1.579294 2.016675 1.376585 1.068489 1.791893 1.063763 2.004180 1.076459 1.049627 1.813155 1.305369 1.522197 1.785016 1.369487 1.820418 1.713318 1.451131 1.420730 1.836598 1.712830 1.614532 1.821423 1.435656 2.456761 2.327843 1.415088 2.575507 2.168513 2.275116 2.470204 1.367196 2.359602 2.517250 2.661592 2.661186 1.203026 2.611967 2.430208 1.173660 1.132275 1.875909 2.103271 1.388558 2.058413 1.896519 2.025028 2.693071 2.103390 2.148910 2.399801 2.654861 2.826727 3.091605 2.298416 2.976910 2.661135 3.047279 3.239750 2.945103 3.203038 2.878420 3.101892 3.189791 2.362943 3.144582 3.225050 2.390302 3.101909 3.056343 3.146061 3.080279 3.082683 2.563923 2.438651 2.502148 2.582166 2.575973 2.658698 2.579216 2.615933 3.141510 2.742342 2.717458 2.572571 2.557673 2.554377 2.571994 2.556188 2.576280 2.549668 2.596411 3.273905 2.617192 2.836876 2.678353 2.727211 2.872786 2.743592 2.767229 2.800268 2.839163 5.068135 5.337667 57.386958 57.416365 57.391631 57.415090 57.401091 57.411190 57.411350 57.408041 57.402444 57.389926 57.380635 57.385031 57.379352 57.373630 57.374939 57.371181 57.442996 105.850242 105.842053 8.106405540246D+02 PT2975.400S 2017-10-31T16:51:34.000+01:00 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 41 42 43 44 45 46 47 48 49 O O 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 -0.246737 -0.198124 -0.395769 -0.395402 -0.395010 -0.394576 -0.392283 -0.393683 -0.382003 -0.381327 -0.360205 -0.376480 -0.360042 -0.498948 -0.710212 0.184193 -0.182982 0.149138 -0.502568 0.198611 0.198614 0.199557 0.199560 0.198586 0.198590 0.198933 0.198936 0.197166 0.197164 0.202091 0.202098 0.194762 0.194759 0.199533 0.199536 0.191703 0.191711 0.220770 0.220778 0.196635 0.196633 0.240451 0.240450 0.213027 0.218050 0.213027 0.232468 0.239353 0.239463 0.00000 -9.93340 -9.92028 -9.90519 -9.89755 -9.89169 -9.88874 -9.88635 -9.88518 -9.88509 -9.88402 -9.88347 -9.88292 -9.88261 -9.87704 -1.00676 -0.92895 -0.74963 -0.73046 -0.72033 -0.70719 -0.69325 -0.67427 -0.65534 -0.63700 -0.60826 -0.57725 -0.56083 -0.53991 -0.52209 -0.51365 -0.50759 -0.50506 -0.48131 -0.43883 -0.43305 -0.42609 -0.42241 -0.41423 -0.40759 -0.39767 -0.38517 -0.37894 -0.37743 -0.37739 -0.36362 -0.36061 -0.36002 -0.35343 -0.34023 -0.33090 -0.32562 -0.31896 -0.30999 -0.30739 -0.30128 -0.29370 -0.28931 -0.28517 -0.28269 -0.27957 -0.27551 -0.27414 -0.27090 -0.26890 -0.25681 -0.25598 -0.24892 -0.24850 -0.22511 -0.07857 -0.00877 0.05495 0.06761 0.07711 0.07864 0.08515 0.08637 0.09179 0.09516 0.09925 0.10711 0.11605 0.12039 0.12854 0.13250 0.14010 0.14461 0.14543 0.14658 0.15372 0.15605 0.16024 0.16143 0.16617 0.17306 0.17549 0.17944 0.18080 0.18165 0.18541 0.18650 0.18921 0.18929 0.19505 0.19598 0.19924 0.20112 0.21310 0.21593 0.21855 0.22672 0.22889 0.22973 0.23571 0.23710 0.24188 0.24709 0.24950 0.25388 0.25475 0.26870 0.27024 0.28120 0.28273 0.28639 0.29260 0.29810 0.30048 0.30589 0.30679 0.30921 0.31085 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0.26324 0.38765 -0.24651 -0.33115 0.16760 0.13473 -0.32388 -0.10670 -0.33727 0.12201 -0.18506 0.00184 0.08054 0.16413 -0.00230 0.00258 -0.18854 0.07350 0.11882 0.00300 0.54130 0.14740 1.82651 0.04136 0.09285 1.21513 -0.00252 0.01318 -0.22179 -0.13106 -0.27686 0.01220 0.04452 -0.01516 -0.02075 -0.00483 -0.00628 0.00863 -0.00001 -0.11054 0.00115 0.09536 -0.03888 -0.04734 0.03427 -0.02978 0.01001 -0.00114 0.00559 0.41385 0.38157 0.00685 -0.02280 -0.17588 0.00087 0.02047 -0.01283 0.00979 0.00888 -0.00871 0.01135 -0.00712 0.00216 0.00343 0.00223 -0.00096 0.00048 0.00073 0.06157 -0.00327 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13245 0.85922 0.95751 0.89128 0.96395 1.18706 1.24993 0.14905 0.39536 0.46477 1.13256 0.85912 0.97975 0.86079 1.30440 1.04060 1.01984 0.44235 0.22649 0.36250 1.17431 0.81421 0.72341 0.61921 0.85921 0.88114 0.91062 0.05027 0.14947 0.20361 1.17431 0.81421 0.72339 0.61973 0.85913 0.88104 0.91127 0.05034 0.14822 0.20456 1.17431 0.81421 0.72348 0.61905 0.85943 0.88094 0.91068 0.05014 0.14919 0.20368 1.17431 0.81421 0.72340 0.61965 0.85855 0.88152 0.91120 0.04957 0.14955 0.20247 1.17431 0.81421 0.72356 0.61853 0.85932 0.88097 0.91045 0.04992 0.14921 0.20123 1.17430 0.81421 0.72327 0.62188 0.85767 0.88148 0.91340 0.04877 0.14598 0.20572 1.17431 0.81422 0.72384 0.61788 0.85974 0.88083 0.91042 0.04659 0.14917 0.19601 1.17430 0.81422 0.72307 0.62247 0.85799 0.88336 0.91245 0.04508 0.14664 0.19055 1.17432 0.81423 0.72487 0.61173 0.85882 0.88021 0.91000 0.04152 0.14408 0.19335 1.17431 0.81423 0.72596 0.62077 0.84099 0.88239 0.92669 0.03662 0.13084 0.21890 1.17431 0.81428 0.72447 0.60705 0.85287 0.88295 0.91276 0.04529 0.14953 0.19332 1.17424 0.81423 0.72663 0.64975 0.84638 0.90590 0.93908 0.05791 0.15305 0.21797 1.17427 0.81436 0.72498 0.68409 0.88029 0.90332 0.91478 0.16250 0.20667 0.23131 1.17462 0.81376 0.76573 0.29360 0.92832 0.82685 0.74664 -0.00818 0.15444 0.14213 1.17437 0.81382 0.74367 0.36403 0.91562 0.84538 0.83233 0.07906 0.18925 0.21126 1.17455 0.81394 0.79862 0.24686 0.85608 0.84769 0.76789 0.07524 0.08059 0.17260 1.17437 0.81434 0.75241 0.67019 0.72023 0.93532 0.97383 0.08989 0.17218 0.19939 0.51391 0.29235 0.51388 0.29285 0.51383 0.29153 0.51382 0.29125 0.51385 0.29289 0.51384 0.29253 0.51386 0.29190 0.51383 0.29229 0.51382 0.29411 0.51378 0.29469 0.51360 0.28853 0.51359 0.28829 0.51364 0.29666 0.51366 0.29699 0.51353 0.29171 0.51350 0.29214 0.51357 0.29872 0.51352 0.29916 0.51299 0.26882 0.51298 0.26896 0.51415 0.29098 0.51418 0.29101 0.50503 0.25327 0.50506 0.25301 0.51096 0.27945 0.51142 0.27347 0.51097 0.27945 0.51296 0.25280 0.50960 0.24761 0.50960 0.24762 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 O O 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 -0.250577 -0.228402 -0.385459 -0.386191 -0.385116 -0.384429 -0.381707 -0.386681 -0.373013 -0.370125 -0.353149 -0.371706 -0.356835 -0.485123 -0.696569 0.162094 -0.168798 0.165947 -0.502152 0.193736 0.193276 0.194639 0.194925 0.193255 0.193629 0.194237 0.193878 0.192070 0.191530 0.197868 0.198124 0.189703 0.189354 0.194759 0.194368 0.187715 0.187314 0.218190 0.218058 0.194861 0.194806 0.241693 0.241926 0.209589 0.215111 0.209583 0.234231 0.242783 0.242784 0.00000 5.20867565e-01 7.74235171e-01 -2.44689700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3239 1.9679 -0.6219 2.4520 -117.5772 -125.5042 -117.3807 -10.4528 3.0158 2.4565 2.5769 -5.3502 2.7733 -10.4528 3.0158 2.4565 -413.2743 40.0912 21.2457 -2.3076 43.6262 -6.3947 -42.3258 8.2070 2.4639 -12.2161 -28498.5517 -608.4292 -256.7705 -326.7566 -121.3148 -288.5829 78.0857 -219.1627 49.6646 -5869.6627 -5377.9768 -135.0906 166.4545 -27.7996 -48.6417 0 -815.0907989 4.332E-9 1.212E-5 1.9158315,-3.9777348,2.0619033,-7.7714116,2.2421438,1.8263421 C01 [X(C17H30O2)] 0.5208676 0.7742352 -0.2446897 @ -0.000018966 0.000015633 -0.000013748 0.000009564 0.000013636 -0.000003290 -0.000000585 0.000000456 -0.000001977 0.000000854 0.000000234 0.000001326 0.000000751 0.000000667 0.000003051 0.000000629 -0.000001639 -0.000003266 -0.000000969 0.000001898 -0.000000334 -0.000001553 -0.000001173 0.000000231 0.000000258 0.000002891 0.000004253 -0.000009635 -0.000006667 -0.000003362 -0.000001634 0.000000552 0.000002297 0.000015781 0.000002005 -0.000004403 0.000006361 0.000007007 0.000005421 0.000005298 -0.000008091 -0.000010635 -0.000010633 -0.000001883 0.000005047 0.000027211 0.000012014 0.000007500 0.000012247 0.000035335 -0.000003073 -0.000061878 -0.000089629 0.000016992 0.000047721 0.000015784 0.000000731 0.000000449 -0.000004238 -0.000005308 -0.000000422 0.000004310 -0.000002124 -0.000000522 0.000005056 0.000005653 0.000000251 -0.000003830 0.000002270 -0.000000383 0.000006186 0.000007293 0.000000339 -0.000002592 0.000004039 0.000000420 -0.000005565 -0.000006923 -0.000000546 0.000003004 -0.000003858 0.000000394 -0.000003036 -0.000003755 -0.000000493 0.000005548 -0.000000305 -0.000000302 0.000003690 0.000003767 0.000000024 -0.000004585 0.000000886 0.000000318 -0.000001624 0.000005451 -0.000000359 0.000007259 0.000009376 0.000001674 -0.000005028 -0.000008459 0.000001369 0.000003647 -0.000006798 -0.000000013 -0.000001414 -0.000002831 -0.000001003 0.000007558 0.000001594 -0.000001707 -0.000006070 -0.000000311 -0.000002553 0.000002928 0.000002387 -0.000000782 0.000000115 0.000007775 -0.000001141 0.000007980 0.000010049 -0.000008151 -0.000003317 -0.000013721 0.000004728 -0.000009543 -0.000013942 -0.000000394 0.000013023 0.000004079 0.000004561 0.000000394 0.000008468 0.000001410 0.000002449 -0.000004385 -0.000007275 -0.000004957 -0.000004414 -0.000006649 -0.000003461 0.000008640 -0.000004066 -0.000012917 -0.000007352 236.1806999999999 AuxInfo=1/0/N:15,19,13,11,9,7,5,3,4,6,8,10,12,14,16,17,18,2,1/CRV:15.2,16.2,17.3,18.1/rA:49OO1CCCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s1s2s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000196408 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:15,19,13,11,9,7,5,3,4,6,8,10,12,14,16,17,18,2,1/CRV:15.2,16.2,17.3,18.1/rA:49OO1CCCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s1s2s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19271.inp" -scrdir="/scratch/" chk=000196408-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 000196408 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 16 16 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 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 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 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 (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| 0.000096 0.000028 0.084270 0.024585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.621938e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.9272128025 250 576 250 74 74 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:15,19,13,11,9,7,5,3,4,6,8,10,12,14,16,17,18,2,1/CRV:15.2,16.2,17.3,18.1/rA:49OO1CCCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s1s2s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338519 0.000000 12.458343 11.739469 0.000000 11.099007 10.263726 1.545358 0.000000 13.678942 12.777980 1.545219 2.583029 0.000000 9.899018 9.305580 2.581560 1.545184 3.965303 0.000000 15.026211 14.226957 2.582235 3.965933 1.545395 5.163787 0.000000 8.522097 7.796417 3.964828 2.581981 5.165003 1.545399 6.511125 0.000000 16.260164 15.315816 3.965982 5.166338 2.583320 6.511736 1.545349 7.748296 0.000000 7.357760 6.982107 5.161260 3.963342 6.509291 2.579705 7.743472 1.545076 9.076225 0.000000 17.599018 16.744158 5.165135 6.512834 3.966539 7.746664 2.582913 9.078577 1.545428 10.326324 0.000000 5.956173 5.442001 6.503746 5.157131 7.740142 3.958710 9.070419 2.575155 10.323415 1.544069 11.644746 0.000000 18.841926 17.866739 6.512819 7.749677 5.166678 9.078995 3.966661 10.331610 2.583366 11.650363 1.545780 12.906700 0.000000 4.876178 4.946974 7.728874 6.498055 9.063733 5.147359 10.311046 3.955398 11.637135 2.567718 12.893851 1.555112 14.214086 0.000000 20.168729 19.273982 7.741897 9.074674 6.508072 10.323393 5.159698 11.647253 3.961922 12.903016 2.576798 14.216456 1.544140 15.470481 0.000000 3.468417 3.536559 9.009777 7.689483 10.272243 6.440378 11.585436 5.107924 12.855324 3.889635 14.164197 2.534047 15.438456 1.468773 16.738367 0.000000 2.342809 2.404599 10.126998 8.757332 11.336666 7.577990 12.690170 6.182298 13.917700 5.064865 15.260547 3.623688 16.499434 2.704526 17.828932 1.235754 0.000000 1.402426 1.257178 11.421464 10.006858 12.570584 8.903557 13.963791 7.457925 15.141332 6.439291 16.519357 4.949564 17.715740 4.142458 19.076979 2.674348 1.440188 0.000000 1.483564 2.724251 13.815565 12.420316 14.990087 11.275818 16.369460 9.858809 17.564155 8.763251 18.931843 7.318108 20.140571 6.325232 21.493710 4.889108 3.700757 2.430953 0.000000 12.592284 11.992811 1.110300 2.180237 2.179949 2.811165 2.811919 4.253950 4.255208 5.280930 5.285965 6.685819 6.695084 7.808616 7.824892 9.136354 10.283297 11.609991 13.975218 0.000000 12.576388 11.980278 1.110385 2.179747 2.179728 2.808322 2.809066 4.250328 4.251070 5.275786 5.279039 6.679472 6.687353 7.801288 7.814606 9.126519 10.271592 11.596545 13.958088 1.775895 0.000000 11.111224 10.146437 2.179858 1.110200 2.810410 2.180095 4.251953 2.809850 5.281775 4.250753 6.688548 5.273177 7.824774 6.678566 9.199637 7.774982 8.781863 9.970792 12.387719 3.095543 2.535810 0.000000 11.126342 10.158970 2.180022 1.110244 2.812916 2.180489 4.255726 2.812267 5.287780 4.253676 6.696346 5.278151 7.834154 6.683781 9.210888 7.783451 8.792682 9.983784 12.404316 2.534955 3.095359 1.775815 0.000000 13.686743 12.681828 2.179990 2.810494 1.110281 4.251801 2.179861 5.280921 2.810349 6.686450 4.251851 7.816037 5.281538 9.192103 6.683996 10.334393 11.353561 12.539777 14.960937 3.095532 2.536170 2.580694 3.134767 0.000000 13.704759 12.697560 2.180460 2.813763 1.110331 4.255949 2.180129 5.286990 2.813410 6.693226 4.256690 7.824680 5.288004 9.201211 6.692348 10.346288 11.367562 12.555824 14.980485 2.535089 3.095755 3.135660 2.586940 1.775782 0.000000 10.065243 9.621500 2.810679 2.179795 4.253818 1.110248 5.283425 2.180564 6.692951 2.809042 7.828971 4.249117 9.211885 5.264248 10.387098 6.614333 7.783750 9.142342 11.469098 2.583156 3.132098 3.095468 2.535118 4.786910 4.448868 0.000000 10.051233 9.611271 2.808721 2.179663 4.250671 1.110327 5.278257 2.180128 6.686347 2.807114 7.820084 4.245745 9.201893 5.260097 10.374862 6.607033 7.774297 9.131012 11.453926 3.133122 2.577861 2.535799 3.095695 4.442682 4.787828 1.776133 0.000000 15.139888 14.439072 2.812173 4.255419 2.180277 5.284342 1.110308 6.693236 2.180134 7.825990 2.813236 9.204138 4.256178 10.373306 5.280223 11.686524 12.817641 14.120812 16.506873 2.584903 3.133538 4.787942 4.449678 3.095587 2.535027 5.168050 5.459730 0.000000 15.120394 14.422640 2.808763 4.250803 2.179705 5.277628 1.110396 6.685499 2.179879 7.816734 2.809442 9.193646 4.252209 10.361720 5.273258 11.672710 12.802100 14.103603 16.486091 3.133032 2.578012 4.442466 4.787221 2.535989 3.095423 5.458098 5.155863 1.775760 0.000000 8.539318 7.642863 4.251711 2.810126 5.281636 2.180044 6.688286 1.109884 7.824874 2.180082 9.204487 2.801892 10.387137 4.246630 11.743886 5.237093 6.218391 7.410889 9.819055 4.787262 4.442578 2.580901 3.135079 5.161589 5.464500 3.095753 2.535754 7.042900 6.807986 0.000000 8.553889 7.654254 4.254250 2.811667 5.285870 2.180164 6.693895 1.109921 7.832296 2.180454 9.213685 2.804915 10.397803 4.249518 11.756406 5.244225 6.228284 7.423090 9.834950 4.447891 4.786326 3.133971 2.585176 5.462421 5.172109 2.535498 3.095572 6.820707 7.040895 1.775614 0.000000 16.286127 15.253058 4.256835 5.289038 2.814398 6.696289 2.180497 7.834024 1.110408 9.212900 2.180116 10.390990 2.812528 11.748541 4.252623 12.918692 13.947068 15.133327 17.560244 4.450205 4.788438 5.465403 5.174738 3.136096 2.587807 6.821970 7.043474 2.534870 3.095853 7.953391 7.759890 0.000000 16.263530 15.232424 4.251688 5.281172 2.810138 6.687479 2.180035 7.823181 1.110343 9.201273 2.179861 10.377432 2.810686 11.734422 4.248997 12.901956 13.928310 15.112546 17.536035 4.787507 4.442731 5.160573 5.463115 2.579888 3.134379 7.041358 6.807651 3.095653 2.536731 7.741451 7.949561 1.775816 0.000000 7.578273 7.396068 5.280544 4.251653 6.689794 2.809102 7.824827 2.179879 9.208067 1.110331 10.389333 2.181572 11.755255 2.792982 12.955197 4.169604 5.366075 6.763835 9.008913 5.164124 5.456286 4.785681 4.446001 7.039646 6.818068 2.580971 3.131921 7.749006 7.940980 3.095487 2.534626 9.305407 9.462540 0.000000 7.565270 7.388170 5.275824 4.248790 6.684150 2.806659 7.817260 2.179712 9.199262 1.110407 10.378361 2.180969 11.743223 2.791550 12.940993 4.164032 5.358159 6.754143 8.995120 5.456452 5.154002 4.441572 4.785761 6.806693 7.040739 3.130805 2.576146 7.942477 7.731990 2.535704 3.095671 9.465300 9.285991 1.777163 0.000000 17.700578 16.929239 5.287399 6.696954 4.257612 7.831456 2.813903 9.214184 2.181263 10.392436 1.110351 11.753440 2.179667 12.947884 2.804350 14.251296 15.371076 16.656730 19.055241 5.172408 5.461664 7.045156 6.825394 4.789325 4.452588 7.755530 7.947287 2.587522 3.134148 9.469310 9.310537 2.536296 3.096302 10.336461 10.476852 0.000000 17.677626 16.908743 5.281083 6.688779 4.253133 7.821681 2.811619 9.202879 2.180763 10.379855 1.110434 11.739302 2.179606 12.932778 2.801236 14.233921 15.351920 16.635794 19.030836 5.463013 5.158827 6.809629 7.044817 4.443696 4.789677 7.946845 7.736655 3.136831 2.580831 9.290063 9.467274 3.096183 2.536485 10.475782 10.312755 1.775773 0.000000 5.984124 5.221545 6.699333 5.291554 7.837538 4.260459 9.218343 2.817928 10.403076 2.185920 11.766549 1.106975 12.976350 2.184153 14.322370 2.781043 3.684074 4.880212 7.268999 6.825577 7.046669 5.468233 5.177434 7.955957 7.764354 4.454348 4.792112 9.312778 9.470276 3.138775 2.592265 10.352112 10.489496 2.540811 3.099820 11.845072 11.963295 0.000000 5.969497 5.212079 6.694238 5.287903 7.831271 4.257675 9.210465 2.816759 10.393789 2.185602 11.755366 1.106947 12.963931 2.183890 14.308004 2.774647 3.674483 4.868630 7.253700 7.047854 6.814139 5.168620 5.470415 7.749292 7.959005 4.792621 4.447990 9.472821 9.294435 2.587727 3.141681 10.494462 10.329131 3.099990 2.540013 11.966203 11.819427 1.775704 0.000000 18.864830 17.813728 6.693725 7.832204 5.286016 9.212284 4.253874 10.396345 2.811398 11.757296 2.178446 12.961158 1.109398 14.305654 2.181977 15.491626 16.524688 17.709491 20.137753 6.820196 7.040843 7.950330 7.758645 5.462227 5.171734 9.305850 9.464477 4.447256 4.786025 10.484775 10.343772 2.583936 3.133995 11.831626 11.952819 2.532456 3.093653 12.935961 13.045284 0.000000 18.839562 17.789981 6.685873 7.821653 5.278889 9.200888 4.250042 10.382753 2.807707 11.742972 2.178236 12.944760 1.109316 14.288716 2.182006 15.472099 16.503131 17.685849 20.110752 7.040701 6.806445 7.738530 7.948301 5.157862 5.460436 9.463092 9.285730 4.786106 4.442170 10.319387 10.481114 3.130973 2.577980 11.950550 11.806437 3.093489 2.534751 13.040406 12.907037 1.774466 0.000000 5.201173 5.520784 7.794176 6.665805 9.178841 5.254230 10.354355 4.236084 11.721485 2.790437 12.923025 2.190292 14.278071 1.109304 15.489420 2.107710 3.237897 4.633507 6.659528 7.915658 7.707839 6.793041 7.024520 9.269819 9.445893 5.430774 5.130034 10.448426 10.285786 4.434595 4.777003 11.935710 11.790004 3.109217 2.553981 13.002519 12.866513 3.099246 2.543690 14.454588 14.329424 0.000000 5.208604 5.518993 7.805653 6.674400 9.190375 5.263443 10.368523 4.241390 11.736169 2.797061 12.940387 2.190482 14.295955 1.109214 15.509901 2.108030 3.239249 4.635462 6.666391 7.726843 7.921510 7.027730 6.804016 9.448254 9.288294 5.143721 5.438371 10.311691 10.452323 4.779146 4.438706 11.816914 11.936271 2.562805 3.117920 12.899099 13.006162 2.539109 3.099166 14.362388 14.455527 1.771934 0.000000 20.275501 19.452535 7.859763 9.239544 6.723382 10.419764 5.317933 11.782660 4.284123 12.985789 2.844893 14.332537 2.198029 15.542806 1.106537 16.836249 17.945248 19.214975 21.618318 7.987550 7.775038 9.323252 9.503449 6.840755 7.077567 10.517789 10.352821 5.501942 5.197085 11.847374 11.993362 4.816339 4.470400 13.065864 12.928880 3.169551 2.616288 14.522176 14.397634 3.108251 2.546876 15.482613 15.605843 0.000000 21.041633 20.069762 8.672910 9.945531 7.363517 11.249549 6.100035 12.526824 4.782107 13.826301 3.540450 15.101502 2.205022 16.392751 1.105670 17.631439 18.699356 19.919937 22.344159 8.795124 8.785487 10.017502 10.028699 7.463181 7.471103 11.345375 11.333340 6.269516 6.263970 12.583078 12.595722 4.940918 4.938397 13.905480 13.891320 3.819828 3.819142 15.175312 15.160805 2.529209 2.531747 16.435088 16.455309 1.787447 0.000000 20.296140 19.472002 7.863171 9.245705 6.726424 10.426553 5.317755 11.791754 4.284529 12.995473 2.842025 14.344400 2.198084 15.555108 1.106524 16.851177 17.962245 19.234129 21.640777 7.788872 7.978629 9.498484 9.341964 7.072517 6.853833 10.371969 10.510812 5.204001 5.491934 11.989977 11.870109 4.476671 4.813489 12.952873 13.059935 2.616484 3.160136 14.425073 14.519694 2.549413 3.108346 15.595679 15.515473 1.785605 1.787353 0.000000 2.057532 3.791635 14.506254 13.154979 15.735490 11.941142 17.077211 10.576810 18.316993 9.387415 19.651829 8.007722 20.898895 6.870340 22.222637 5.501557 4.400213 3.313079 1.098857 14.624969 14.606499 13.161588 13.179206 15.738871 15.759415 12.083288 12.066728 17.180638 17.158562 10.586302 10.603259 18.341819 18.316674 9.566000 9.550562 19.746197 19.720661 8.025236 8.008630 20.921164 20.893339 7.108247 7.117949 22.321770 23.098223 22.344958 0.000000 2.134117 2.704544 14.007634 12.586594 15.134672 11.501559 16.537638 10.057156 17.692886 9.040352 19.081961 7.568573 20.257045 6.689929 21.629889 5.247594 4.048464 2.721553 1.103166 14.251252 14.122019 12.456589 12.600376 15.024574 15.149770 11.795306 11.644418 16.746905 16.630834 9.895341 10.070744 17.710112 17.595553 9.409640 9.225211 19.268025 19.160748 7.570448 7.341915 20.272780 20.166852 6.955224 7.185599 21.735726 22.458710 21.832009 1.817111 0.000000 2.134065 2.704148 14.022995 12.600582 15.152119 11.513277 16.556500 10.067295 17.713795 9.047614 19.104463 7.573983 20.281384 6.691095 21.655873 5.247878 4.048287 2.721247 1.103158 14.153874 14.249433 12.598090 12.487348 15.147882 15.061730 11.670584 11.791858 16.669939 16.744929 10.065561 9.921554 17.640817 17.706880 9.245123 9.403275 19.207406 19.266068 7.362735 7.561933 20.218320 20.269956 7.180161 6.960242 21.835491 22.485450 21.784600 1.817187 1.796878 0.000000 C17H30O2 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 0 236.1806999999999 AuxInfo=1/0/N:15,19,13,11,9,7,5,3,4,6,8,10,12,14,16,17,18,2,1/CRV:15.2,16.2,17.3,18.1/rA:49OO1CCCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s1s2s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5815865 0.0417253 0.0412121 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= 15225 NPrTT= 75180 LenC2= 9793 LenP2D= 30153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.12D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 211 212 212 213 213 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -814.584916500312 -814.755969498939 -0.171052998627 -814.838995681498 -0.083026182559 -813.870100456982 0.968895224516 -815.005990681893 -1.135890224911 -815.046057999806 -0.040067317913 -815.086490029308 -0.040432029502 -815.089432442309 -0.002942413001 -815.090305347336 -0.000872905027 -815.090320811247 -0.000015463911 -815.090816728198 -0.000495916951 -815.090816689746 0.000000038452 -815.090816817986 -0.000000128240 -815.090816955189 -0.000000137203 -815.090816970864 -0.000000015675 -815.090816971584 -0.000000000720 -815.090816971695 -0.000000000111 -815.090816971722 -0.000000000028 -815.090816972 18 8.106404290213e+02 -4.286984525323e+03 1.465326066528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327072. IVT= 209572 IEndB= 209572 NGot= 939524096 MDV= 447103525 LenX= 447103525 LenY= 447040584 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= 31375 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500131932. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.87D+02 9.42D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.91D+02 6.46D+00. 147 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 7.61D-01 1.25D-01. 144 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.98D-04 3.20D-03. 61 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 3.15D-08 2.01D-05. 5 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.38D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 6.03D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 653 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.209 -15.765 166.464 0.281 0.339 138.650 366.673 -42.585 313.621 0.677 1.074 240.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2738.200S 2017-10-31T17:08:45.000+01:00 -18.80737 -18.76187 -10.04272 -9.94882 -9.93501 -9.93341 -9.92029 -9.90520 -9.89755 -9.89169 -9.88874 -9.88635 -9.88518 -9.88510 -9.88403 -9.88347 -9.88292 -9.88261 -9.87704 -1.00676 -0.92894 -0.74963 -0.73046 -0.72033 -0.70719 -0.69325 -0.67427 -0.65534 -0.63701 -0.60826 -0.57726 -0.56083 -0.53991 -0.52209 -0.51365 -0.50759 -0.50506 -0.48131 -0.43883 -0.43305 -0.42609 -0.42241 -0.41423 -0.40759 -0.39767 -0.38518 -0.37894 -0.37743 -0.37740 -0.36363 -0.36061 -0.36003 -0.35343 -0.34023 -0.33089 -0.32563 -0.31896 -0.31000 -0.30739 -0.30128 -0.29370 -0.28931 -0.28517 -0.28269 -0.27957 -0.27551 -0.27414 -0.27090 -0.26890 -0.25681 -0.25598 -0.24892 -0.24850 -0.22511 -0.07857 -0.00877 0.05494 0.06761 0.07711 0.07863 0.08514 0.08636 0.09178 0.09515 0.09923 0.10711 0.11604 0.12037 0.12853 0.13250 0.14009 0.14461 0.14542 0.14656 0.15369 0.15603 0.16023 0.16144 0.16615 0.17306 0.17548 0.17944 0.18079 0.18165 0.18540 0.18650 0.18920 0.18929 0.19504 0.19597 0.19924 0.20113 0.21310 0.21593 0.21855 0.22671 0.22889 0.22972 0.23570 0.23710 0.24188 0.24709 0.24949 0.25387 0.25474 0.26869 0.27024 0.28120 0.28272 0.28639 0.29259 0.29809 0.30047 0.30589 0.30678 0.30920 0.31085 0.32245 0.32354 0.32728 0.33511 0.34441 0.35345 0.36445 0.36800 0.37205 0.38384 0.38755 0.38980 0.39892 0.40744 0.41646 0.43361 0.44545 0.44980 0.46237 0.46480 0.47725 0.47988 0.48509 0.50172 0.51089 0.51464 0.51664 0.52311 0.54127 0.54335 0.55626 0.56324 0.57459 0.57903 0.62027 0.64663 0.65907 0.69303 0.71152 0.73477 0.75263 0.82414 0.82572 0.83283 0.84238 0.84749 0.85941 0.87636 0.88538 0.89502 0.91858 0.93221 0.94569 0.95345 0.96281 0.96881 0.97685 0.99490 0.99764 0.99967 1.00164 1.02477 1.02585 1.03629 1.04209 1.04572 1.07984 1.08582 1.09263 1.10319 1.10795 1.11863 1.12412 1.12817 1.14182 1.14730 1.16893 1.17460 1.17919 1.18059 1.18097 1.19247 1.20784 1.21526 1.22519 1.25942 1.31512 1.34592 1.37270 1.43512 1.50355 1.57088 1.65363 1.70148 22.32721 22.48669 22.50230 22.52437 22.54310 22.56521 22.58776 22.60969 22.63086 22.64820 22.65510 22.66748 22.68031 22.68911 22.69350 22.69547 22.81427 41.49535 41.53660 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 O O 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 -0.250573 -0.228412 -0.385504 -0.386237 -0.385159 -0.384475 -0.381752 -0.386726 -0.373043 -0.370168 -0.353208 -0.371674 -0.356816 -0.485235 -0.696586 0.162134 -0.168842 0.165975 -0.502168 0.193760 0.193295 0.194664 0.194946 0.193280 0.193647 0.194262 0.193898 0.192093 0.191546 0.197893 0.198145 0.189715 0.189374 0.194778 0.194385 0.187739 0.187328 0.218196 0.218058 0.194865 0.194818 0.241721 0.241958 0.209591 0.215110 0.209589 0.234236 0.242783 0.242798 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.250573 -0.228412 0.001551 0.003372 0.001768 0.003684 0.001888 0.009311 0.006046 0.018995 0.021859 0.064580 0.032867 -0.001556 -0.062296 0.162134 -0.168842 0.165975 0.217648 0.00000 5.27805997e-01 -8.07330933e-01 -1.50667096e-02 2.96208632e+02 -1.57647341e+01 1.66463516e+02 2.80855878e-01 3.38644554e-01 1.38649538e+02 -0.0017 -0.0005 0.0010 3.1564 4.4600 8.1990 10.9459 16.2051 19.9339 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2340 15.9647 18.2081 32.3372 37.7246 41.5321 59.9937 73.9105 76.2487 89.2199 107.0288 107.6066 110.3882 122.1073 131.7469 133.8133 139.4197 156.4043 159.1156 177.9595 215.7524 222.6058 227.2388 280.8114 287.3787 318.3771 383.9927 388.7988 401.1084 458.5540 476.4270 502.6181 518.1097 584.5084 702.4893 719.5823 720.0843 722.7098 728.7555 742.1401 761.1741 766.0245 803.8004 846.8730 888.0540 895.6833 901.4170 945.6828 973.3152 985.1496 992.5266 997.2604 1026.1500 1030.1549 1030.2714 1045.8313 1059.0901 1073.1328 1077.1770 1080.8510 1081.8343 1086.7535 1107.7841 1109.3205 1123.9460 1146.4709 1180.2794 1198.2761 1199.6414 1222.0727 1223.8593 1229.0881 1246.0751 1251.0053 1266.8965 1274.2136 1278.3025 1282.1165 1285.3097 1292.1545 1293.5299 1297.1330 1299.1176 1300.6898 1318.1636 1335.3715 1347.8990 1354.9519 1355.5866 1358.6649 1359.4850 1387.7321 1420.8745 1445.3883 1451.7206 1459.3928 1459.5125 1461.8285 1462.1297 1462.3439 1464.5325 1466.3899 1470.4586 1475.0057 1476.0299 1479.5705 1483.7171 1486.9475 1488.7493 1600.6392 2268.6164 2948.3823 2948.5669 2949.8606 2950.4473 2952.1704 2952.5618 2956.4114 2960.9037 2964.9942 2966.2524 2967.9634 2970.8789 2981.3236 2983.8062 2987.2429 2991.0147 2991.8310 2997.8728 3002.9023 3006.4480 3010.6109 3017.3623 3027.0825 3035.8345 3042.4717 3058.7872 3067.4034 3069.9540 3103.6771 3149.3548 5.2092 4.1823 3.3877 2.3112 3.8597 2.6031 2.0450 2.4815 3.2237 2.2730 1.6939 5.0586 2.1154 1.3761 4.0221 1.9287 2.1195 2.0276 2.0287 4.2472 4.0593 3.6818 1.1268 4.0454 4.1767 3.5865 4.5419 3.8856 3.5269 3.6888 3.3272 3.1104 5.6647 7.3264 11.1212 1.0570 1.0641 1.0772 1.1011 1.1362 5.7087 1.1819 1.2184 1.2494 1.8983 1.2538 7.2947 1.2294 5.8117 4.5674 1.1714 5.0955 4.5190 3.0095 1.1344 4.3810 3.0528 2.6575 2.4108 2.1490 2.1922 2.6454 1.3044 1.2781 2.9490 1.4535 1.9076 1.6204 1.2502 1.4420 1.7883 2.2621 1.3301 1.3467 1.2428 1.3356 1.0302 1.1121 1.0694 1.0927 1.1108 1.3479 1.1019 1.1167 1.3841 1.4246 1.4849 1.6840 1.6262 1.6473 1.6317 1.2177 1.1876 1.0839 1.0500 1.0753 1.0743 1.0526 1.0755 1.0683 1.0626 1.0813 1.0838 1.0850 1.0429 1.0889 1.0928 1.0950 1.0946 10.2352 11.8809 1.0587 1.0587 1.0591 1.0590 1.0593 1.0595 1.0594 1.0590 1.0585 1.0586 1.0584 1.0367 1.0962 1.0970 1.0982 1.0593 1.0998 1.1017 1.0296 1.1027 1.1001 1.1046 1.1051 1.1050 1.1046 1.1047 1.1007 1.0993 1.1044 1.1046 0.0003 0.0006 0.0007 0.0014 0.0032 0.0026 0.0043 0.0080 0.0110 0.0107 0.0114 0.0345 0.0152 0.0121 0.0411 0.0203 0.0243 0.0292 0.0303 0.0792 0.1113 0.1075 0.0343 0.1880 0.2032 0.2142 0.3946 0.3461 0.3343 0.4570 0.4450 0.4630 0.8959 1.4748 3.2336 0.3225 0.3251 0.3315 0.3445 0.3687 1.9487 0.4086 0.4638 0.5280 0.8821 0.5927 3.4923 0.6478 3.2438 2.6117 0.6799 2.9857 2.8036 1.8817 0.7095 2.8232 2.0175 1.8031 1.6481 1.4791 1.5117 1.8408 0.9431 0.9267 2.1949 1.1256 1.5657 1.3708 1.0601 1.2689 1.5782 2.0134 1.2168 1.2417 1.1753 1.2776 0.9918 1.0771 1.0409 1.0749 1.0951 1.3363 1.0957 1.1131 1.4170 1.4968 1.5895 1.8215 1.7607 1.7916 1.7768 1.3817 1.4126 1.3341 1.3038 1.3493 1.3484 1.3252 1.3546 1.3460 1.3429 1.3700 1.3807 1.3908 1.3386 1.4045 1.4174 1.4265 1.4294 15.4502 36.0265 5.4225 5.4229 5.4299 5.4316 5.4395 5.4418 5.4557 5.4702 5.4826 5.4876 5.4930 5.3910 5.7405 5.7543 5.7737 5.5837 5.8001 5.8335 5.4703 5.8724 5.8746 5.9254 5.9662 6.0001 6.0243 6.0897 6.1018 6.1042 6.2682 6.4548 0.9191 0.2235 0.1476 0.1386 0.2500 0.0670 0.1598 0.4119 0.8713 1.8580 2.2073 1.4230 0.9297 0.5967 0.3811 1.1104 0.2998 0.1225 0.0297 1.0077 0.7149 0.1199 0.0007 9.1334 4.1164 2.7942 3.6075 0.1111 2.4228 2.9736 0.5712 0.6043 3.9709 0.5592 15.2822 25.4956 0.0318 6.8280 0.0024 3.0050 13.0515 0.0064 1.2623 0.0667 4.8990 0.7961 10.7041 0.0630 2.2396 0.3907 0.4025 7.4656 40.2462 0.2709 0.0378 147.9775 36.3626 6.4199 1.6632 0.1151 0.0081 4.8486 0.3965 0.0143 12.7613 39.8094 0.0431 0.1862 36.3767 0.1991 146.0487 188.9760 0.1546 7.5864 0.3118 7.0432 0.0166 0.2585 0.0851 0.0019 0.3738 5.6291 0.1199 0.0005 4.3435 3.5876 0.4308 1.0330 0.2957 0.0275 0.1950 11.1034 29.4508 6.1848 14.0989 0.0113 0.0520 10.8607 0.1832 0.0155 0.1011 0.1564 1.4068 1.0350 12.2660 2.3264 2.5603 6.3968 41.7728 228.1884 250.9563 0.0043 0.0036 0.9818 0.8003 4.0013 1.0784 3.5477 2.9709 119.5996 13.2878 222.1518 36.6648 0.0519 0.1536 0.5680 41.8833 0.7710 0.9725 36.6794 1.9685 1.9975 0.0102 7.3182 1.2715 270.1592 101.7893 100.6338 55.5697 27.4898 17.0794 8 8 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 -0.01 -0.02 0.28 -0.01 0.00 -0.25 0.00 0.01 -0.04 0.00 0.01 -0.06 0.00 0.00 -0.02 0.00 0.01 -0.08 0.00 0.00 0.01 0.00 0.01 -0.08 0.00 0.00 0.03 0.00 0.01 -0.10 0.00 -0.01 0.06 0.00 0.01 -0.08 0.01 -0.01 0.08 0.00 0.01 -0.10 0.00 -0.02 0.11 0.00 0.01 -0.07 0.00 0.00 -0.04 -0.01 0.00 -0.03 -0.01 -0.03 0.32 -0.01 0.00 -0.05 0.01 0.02 -0.05 0.02 0.02 -0.05 -0.01 0.00 -0.05 0.02 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.09 0.01 0.03 -0.09 -0.02 0.00 0.01 0.02 0.00 0.01 0.01 0.03 -0.07 0.00 0.00 -0.07 -0.01 0.00 0.03 0.03 0.00 0.03 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