Gaussian 09 GINC-KIMIK2072 CBGUSER 000289451 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,20,19,11,18,17,13,21,16,15,2,1/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.1/rA:51OO1CCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s15;s16;s17;s18s19;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7840.inp" -scrdir="/scratch/" chk=000289451.chk nprocshared=4 mem=3GB #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 000289451 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 13 15 21 4 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 42 43 44 45 46 16 17 18 21 19 47 20 48 20 49 50 51 1.4665 1.3687 1.2143 1.5347 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 1.1076 1.5345 1.1071 1.1071 1.5324 1.1078 1.1078 1.5352 1.1069 1.1069 1.5262 1.1095 1.1095 1.5271 1.1076 1.1076 1.1026 1.1026 1.0959 1.0957 1.0959 1.4152 1.404 1.4028 1.4811 1.3961 1.084 1.3957 1.0958 1.4 1.0916 1.0874 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 13 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 1 1 1 11 11 42 12 12 12 44 44 45 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 16 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 11 42 43 42 43 43 44 45 46 45 46 46 16 17 17 18 21 21 19 47 47 20 48 48 20 49 49 19 50 50 16 51 51 118.8038 111.4198 109.8384 109.8395 109.9141 109.9131 105.7609 111.4116 109.9027 109.9035 109.8376 109.8372 105.7955 111.3544 109.808 109.807 109.9519 109.9524 105.8186 111.4418 109.8964 109.8958 109.8429 109.8432 105.7647 111.3627 109.8511 109.8512 109.9449 109.9452 105.7328 111.4266 109.8751 109.8754 109.8584 109.8582 105.7931 111.0978 109.72 109.7195 110.0876 110.0881 106.0005 111.4949 109.9696 109.9697 109.7732 109.7735 105.6973 110.88 110.6872 110.6877 109.6523 109.6526 105.1248 111.7114 109.8615 109.8611 109.7016 109.7019 105.834 102.4981 108.4043 108.4048 113.0395 113.0395 110.9308 111.6162 111.1907 111.6167 107.4138 107.3599 107.4132 113.6207 124.8672 121.512 118.2376 121.2688 120.4936 118.5725 121.521 119.9064 120.8628 118.3273 120.8099 120.9961 119.3544 119.6496 119.819 120.0759 120.1051 122.5293 121.8299 115.6408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 15 15 15 13 13 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 1 1 17 17 1 1 16 16 15 15 21 21 15 15 18 18 15 15 47 47 16 16 48 48 17 17 49 49 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 15 15 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 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 11 42 43 16 17 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 1 42 43 1 42 43 1 42 43 44 45 46 44 45 46 44 45 46 18 21 18 21 19 47 19 47 20 48 20 48 2 51 2 51 20 49 20 49 19 50 19 50 18 50 18 50 -179.9998 60.2495 -60.2488 -179.9997 0.0009 -179.9811 58.038 -58.0002 57.9797 -64.0012 179.9606 -57.9425 -179.9234 64.0385 -179.9788 -57.9566 57.9991 -57.9834 64.0388 179.9945 58.0251 -179.9526 -63.997 -179.9878 -57.9842 58.0086 -57.9693 64.0343 -179.9729 57.9929 179.9965 -64.0107 -179.9918 57.9596 -57.9428 58.0693 -63.9793 -179.8816 -58.0539 179.8975 63.9951 -179.9895 58.012 -57.9911 57.976 -64.0225 179.9744 -57.9554 -179.9539 64.043 179.9948 58.0323 -58.0423 -58.0109 -179.9734 63.952 58.0001 -63.9624 179.963 -179.9938 -57.9922 58.0043 -57.9856 64.0159 -179.9876 57.9979 179.9994 -64.0041 179.9903 -58.0851 58.065 -58.2614 63.6632 179.8133 58.2421 -179.8332 -63.6832 -179.9871 -58.0055 58.031 57.8979 179.8796 -64.0839 -57.8719 64.1098 -179.8538 179.9899 -63.543 63.5222 57.4621 173.9292 -59.0055 -57.4817 58.9854 -173.9494 60.1005 -179.9736 -60.0483 -61.9731 57.9528 177.8781 -177.8261 -57.9002 62.0251 179.996 -0.0047 -0.0046 179.9947 -179.9988 0.0018 0.0018 -179.9975 0.0046 -179.9945 -179.9948 0.0062 179.9406 -0.0604 -0.0601 179.9389 0.001 -179.9989 -179.9996 0.0004 -0.0019 179.999 179.9972 -0.002 -0.001 179.9981 179.9989 -0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 306 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 51 51 51 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= 17391 NPrTT= 86436 LenC2= 11580 LenP2D= 35643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.78D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00306 0.00307 0.00307 0.00307 0.00308 0.00310 0.00334 0.00405 0.00412 0.00434 0.00872 0.01015 0.01676 0.01938 0.02009 0.02026 0.02082 0.02085 0.02097 0.02112 0.02115 0.02127 0.03407 0.03408 0.03409 0.03412 0.03417 0.03427 0.03474 0.03481 0.03612 0.03982 0.04765 0.04770 0.04770 0.04771 0.04773 0.04779 0.04790 0.04810 0.04823 0.04853 0.05383 0.05481 0.05490 0.05557 0.07329 0.08160 0.08329 0.08401 0.08407 0.08422 0.08428 0.08435 0.08436 0.08439 0.08449 0.10805 0.12104 0.12202 0.12255 0.12264 0.12275 0.12281 0.12284 0.12285 0.12289 0.12292 0.13493 0.14256 0.15587 0.15999 0.16000 0.16002 0.16004 0.16023 0.16076 0.20999 0.21856 0.21904 0.21907 0.21909 0.21909 0.21909 0.21910 0.21946 0.21983 0.22064 0.22220 0.22768 0.23050 0.23595 0.24991 0.25913 0.28632 0.28937 0.28944 0.28983 0.28994 0.28998 0.29000 0.29009 0.29362 0.29618 0.29763 0.30072 0.32078 0.32656 0.32711 0.32839 0.32843 0.32856 0.32860 0.32863 0.32870 0.32896 0.32897 0.32901 0.32902 0.32907 0.32908 0.32912 0.32912 0.32918 0.32925 0.32941 0.33123 0.33397 0.33443 0.33943 0.34114 0.34136 0.34147 0.34174 0.34658 0.35140 0.35410 0.37301 0.41485 0.41696 0.44721 0.45438 0.45569 0.47465 0.51563 0.79431 RFO step: Lambda=-1.38730315D-08. 1 2 0.00039815 0.00000007 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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1.90484 1.90496 1.91182 1.91180 1.85419 1.86982 1.90745 1.90773 1.93975 1.93844 1.90016 1.93691 1.94716 1.93687 1.88128 1.87760 1.88120 2.02886 2.15935 2.09498 2.07730 2.11491 2.09097 2.08738 2.11047 2.08534 2.11417 2.04431 2.12471 2.11213 2.07828 2.09277 2.08040 2.10421 2.09858 2.15608 2.10915 2.01795 -3.12937 1.05049 -1.02746 3.13796 -0.00271 -3.13958 1.01260 -1.00900 1.01242 -1.11859 -3.14019 -1.00894 -3.13995 1.12165 3.14087 -1.01118 1.01045 -1.01152 1.11961 3.14124 1.01048 -3.14157 -1.11995 3.14032 -1.01186 1.00956 -1.01157 1.11944 3.14086 1.00952 3.14053 -1.12124 -3.13730 1.01573 -1.00807 1.01546 -1.11469 -3.13850 -1.00757 -3.13772 1.12166 -3.14122 1.01082 -1.01030 1.01065 -1.12049 3.14157 -1.01024 -3.14138 1.12068 -3.14109 1.01225 -1.01028 -1.01067 -3.14052 1.12014 1.01232 -1.11753 -3.14006 3.13974 -1.01309 1.00940 -1.01209 1.11826 3.14075 1.00875 3.13910 -1.12159 -3.13189 -1.01680 1.03471 -1.00735 1.10774 -3.12393 1.02561 3.14071 -1.09097 3.13962 -1.01175 1.00775 1.00771 3.13952 -1.12417 -1.01178 1.12004 3.13953 3.14157 -1.05895 1.05932 1.01580 3.09846 -1.06645 -1.01485 1.06781 -3.09710 1.04193 3.14020 -1.04484 -1.08597 1.01230 3.11044 -3.11321 -1.01494 1.08320 -3.13887 0.00289 0.00185 -3.13958 3.13865 -0.00302 -0.00199 3.13952 -0.00038 3.14136 3.14105 -0.00039 -3.14057 0.00146 0.00119 -3.13996 0.00067 -3.14087 -3.14084 0.00080 -0.00093 3.14110 3.14051 -0.00064 0.00079 -3.14124 -3.14085 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000005 0.001717 0.000398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.521257e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 13 15 21 4 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 42 43 44 45 46 16 17 18 21 19 47 20 48 20 49 50 51 1.4795 1.3969 1.2652 1.5453 1.5452 1.1102 1.1102 1.5453 1.1104 1.1103 1.5451 1.1103 1.1103 1.5454 1.1102 1.1103 1.5453 1.1098 1.1098 1.5453 1.1104 1.1104 1.5463 1.1102 1.1102 1.5459 1.1103 1.1104 1.5293 1.1068 1.1068 1.5441 1.1093 1.1094 1.1096 1.1097 1.1065 1.1057 1.1065 1.4316 1.4184 1.4197 1.4836 1.4115 1.0931 1.407 1.0959 1.4165 1.096 1.0945 1.1122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 13 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 1 1 1 11 11 42 12 12 12 44 44 45 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 16 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 11 42 43 42 43 43 44 45 46 45 46 46 16 17 17 18 21 21 19 47 47 20 48 48 20 49 49 19 50 50 16 51 51 118.6443 113.308 109.2514 109.2452 109.293 109.2706 106.2282 113.3624 109.2735 109.2554 109.2437 109.2334 106.2244 113.2792 109.2395 109.2192 109.3128 109.2912 106.2585 113.3508 109.2781 109.2649 109.2469 109.2421 106.2097 113.1616 109.3157 109.307 109.2878 109.2502 106.2871 113.3937 109.2612 109.2451 109.2398 109.2379 106.2124 112.6912 109.1031 109.1425 109.6408 109.6634 106.4012 113.3543 109.3411 109.3321 109.1796 109.1837 106.2006 111.9018 109.9738 109.986 108.9114 108.9743 106.9582 113.0145 109.139 109.1462 109.5388 109.5381 106.2373 107.1318 109.2868 109.3038 111.1414 111.0637 108.8738 110.9765 111.5637 110.9745 107.7899 107.5789 107.7852 116.2414 123.7276 120.031 119.0226 121.1736 119.8038 119.5992 120.9229 119.4779 121.1332 117.13 121.7368 121.0169 119.0758 119.9073 119.1971 120.5625 120.2404 123.5338 120.8447 115.6215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 15 15 15 13 13 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 1 1 17 17 1 1 16 16 15 15 21 21 15 15 18 18 15 15 47 47 16 16 48 48 17 17 49 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 15 15 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 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 11 42 43 16 17 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 1 42 43 1 42 43 1 42 43 44 45 46 44 45 46 44 45 46 18 21 18 21 19 47 19 47 20 48 20 48 2 51 2 51 20 49 20 49 19 50 19 50 18 50 18 -179.3119 60.1757 -58.8831 179.8048 -0.1414 -179.8774 58.0236 -57.8048 58.0134 -64.0856 -179.914 -57.8016 -179.9006 64.271 179.9552 -57.9386 57.8916 -57.9588 64.1474 179.9775 57.8936 -180.0002 -64.1701 179.923 -57.9784 57.8403 -57.9614 64.1372 179.9559 57.8382 179.9368 -64.2445 -179.7472 58.2035 -57.7525 58.1875 -63.8618 -179.8178 -57.7237 -179.7729 64.2711 -179.9731 57.9206 -57.8809 57.9109 -64.1954 180.0031 -57.8777 -179.984 64.2145 -179.9739 57.9958 -57.8867 -57.909 -179.9394 64.1781 57.9996 -64.0308 -179.9132 179.8916 -58.048 57.8326 -57.9901 64.0702 179.9508 57.7954 179.8558 -64.2636 -179.4426 -58.2581 59.2848 -57.7162 63.4683 -178.9888 58.7646 179.949 -62.508 179.8915 -57.965 57.7436 57.7412 179.8848 -64.4066 -57.9668 64.1767 179.8853 179.9897 -60.6846 60.6877 58.1931 177.5188 -61.1089 -58.1552 61.1706 -177.4572 59.7002 179.9222 -59.863 -62.2191 58.0029 178.2177 -178.3718 -58.1498 62.065 -179.8408 0.169 0.1076 -179.8826 179.8286 -0.1752 -0.1157 179.8805 -0.0224 179.9861 179.9679 -0.0236 -179.9417 0.0868 0.0682 -179.9033 0.0387 -179.9583 -179.9575 0.0455 -0.0538 179.972 179.9373 -0.0369 0.046 -179.9797 -179.9571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,20,19,11,18,17,13,21,16,15,2,1/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.1/rA:51OO1CCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s15;s16;s17;s18s19;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2205222 0.0459624 0.0444420 -9.91918 -9.91344 -9.91065 -9.90972 -9.90535 -9.90179 -9.89781 -9.89069 -9.88692 -9.88419 -9.88298 -9.88267 -9.88145 -9.88080 -9.88045 -9.87250 -0.99292 -0.96706 -0.79284 -0.74565 -0.73213 -0.71787 -0.70379 -0.69413 -0.67738 -0.65512 -0.62532 -0.59505 -0.58731 -0.55637 -0.53955 -0.53156 -0.51974 -0.51536 -0.51176 -0.50817 -0.48632 -0.45319 -0.45206 -0.43101 -0.42666 -0.41860 -0.40615 -0.40018 -0.39924 -0.38571 -0.37960 -0.37951 -0.36969 -0.36723 -0.36021 -0.35918 -0.34780 -0.34048 -0.33337 -0.33319 -0.33234 -0.31905 -0.31652 -0.31303 -0.30026 -0.29836 -0.29463 -0.29001 -0.28874 -0.28665 -0.28313 -0.28045 -0.27865 -0.27316 -0.27074 -0.24408 -0.23816 -0.20491 -0.19340 -0.08836 -0.03229 0.00153 0.04425 0.07320 0.07963 0.08301 0.08584 0.09177 0.09549 0.10486 0.11220 0.11536 0.11674 0.12440 0.12680 0.13357 0.13579 0.14112 0.14156 0.14788 0.15076 0.15516 0.16059 0.16405 0.16779 0.17015 0.17326 0.17973 0.18335 0.18456 0.19031 0.19115 0.19633 0.19727 0.19873 0.20160 0.20321 0.20983 0.21191 0.22346 0.22700 0.23050 0.23616 0.24048 0.24146 0.24627 0.25114 0.25136 0.25751 0.26130 0.27164 0.27882 0.28068 0.28264 0.28462 0.29302 0.29822 0.30507 0.30513 0.30808 0.30833 0.30943 0.31608 0.32141 0.32776 0.33692 0.33891 0.35196 0.35824 0.35891 0.36494 0.37002 0.37652 0.37928 0.38512 0.38880 0.39607 0.40194 0.40283 0.41473 0.41800 0.43018 0.43386 0.43402 0.43946 0.45262 0.46348 0.46648 0.46768 0.47171 0.48093 0.50291 0.50514 0.51571 0.51934 0.52651 0.53503 0.54377 0.54922 0.55576 0.56348 0.56604 0.58428 0.60069 0.60990 0.63071 0.64693 0.65899 0.68954 0.70807 0.72462 0.72853 0.76721 0.78435 0.83253 0.83788 0.84656 0.86045 0.88254 0.88887 0.90858 0.92332 0.93355 0.94441 0.95679 0.95848 0.96181 0.96560 0.98031 0.99268 0.99467 0.99915 0.99947 1.01141 1.02471 1.02610 1.04443 1.05706 1.08843 1.09384 1.09711 1.10277 1.11568 1.12440 1.13830 1.14034 1.15258 1.17180 1.18187 1.18255 1.18327 1.19191 1.19443 1.20577 1.20917 1.23171 1.24539 1.28187 1.29140 1.32285 1.34116 1.36505 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H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -3.1342 4.3185 -1.6077 5.5729 -150.7401 -136.4468 -131.7103 26.0040 -9.8426 2.6494 -11.1077 3.1856 7.9221 26.0040 -9.8426 2.6494 108.9028 39.1604 -13.6055 0.9007 174.2712 -69.8321 19.6163 1.7073 -25.4593 12.1887 -30781.3938 -1158.8943 -330.4149 1067.8100 -563.5508 340.2567 200.8544 -182.1587 156.5335 -5569.9151 -5217.2697 -248.5981 175.7281 -195.9593 41.1573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,20,19,11,18,17,13,21,16,15,2,1/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.1/rA:51OO1CCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s15;s16;s17;s18s19;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2270355 0.0439708 0.0425877 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= 237 238 240 240 241 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 17391 NPrTT= 86436 LenC2= 11429 LenP2D= 35140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.19D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 233 234 235 236 237 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -890.734767815854 -890.831645160312 -0.096877344459 -891.122781710916 -0.291136550604 -888.454365977048 2.668415733868 -890.908633867522 -2.454267890474 -891.224108472906 -0.315474605384 -891.237441306969 -0.013332834063 -891.241094879542 -0.003653572573 -891.241430882804 -0.000336003262 -891.241434738030 -0.000003855225 -891.241727769965 -0.000293031935 -891.241729011888 -0.000001241923 -891.241728960080 0.000000051808 -891.241729787483 -0.000000827403 -891.241729824229 -0.000000036746 -891.241729827897 -0.000000003667 -891.241729827998 -0.000000000102 -891.241729828018 -0.000000000019 -891.241729828 18 8.873446709766e+02 -4.981445221854e+03 1.748417787935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240592 IEndB= 240592 NGot= 402653184 MDV= 402502403 LenX= 402502403 LenY= 402429062 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23308581e+00 1.69903274e+00 -6.32502765e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008968311 -0.001683259 0.000501603 0.047661006 -0.053943557 0.020151269 -0.000155015 0.006200644 -0.002255879 0.000071596 -0.006440035 0.002342523 0.000151383 -0.006256283 0.002270715 -0.000217391 0.006265156 -0.002281300 -0.000037701 0.005556280 -0.002013388 -0.000064256 -0.006172626 0.002247849 -0.000341853 -0.004294465 0.001548986 -0.001399236 0.005697952 -0.002092838 -0.001975273 0.004814727 -0.001789906 -0.001098473 -0.000577905 0.000191336 0.001049853 -0.015361454 0.005587357 -0.005882106 0.001884377 -0.000731417 0.002565250 -0.004979131 0.001837798 0.002095367 0.000538798 -0.000144965 -0.004652669 0.001698318 -0.000666982 0.010006048 -0.007810005 0.002960141 0.003878985 0.010689645 -0.003858971 0.010592876 0.000847019 -0.000197416 -0.037311769 0.045168520 -0.016834715 0.000024249 -0.000594708 -0.001895590 0.000002814 0.000761829 0.001863776 0.000069963 -0.000685901 -0.001983960 0.000046530 0.000732786 0.001941432 0.000101507 -0.000710735 -0.001909220 0.000079814 0.000664146 0.001899882 0.000031730 -0.000688790 -0.001925083 0.000009577 0.000711770 0.001943051 0.000127310 -0.000264666 -0.001782515 0.000110768 0.000942970 0.001568454 0.000026305 -0.000658375 -0.002005261 0.000002952 0.000766525 0.001938079 -0.000334917 0.000543733 0.001483116 -0.000338108 -0.000550353 -0.001513016 -0.000007738 -0.000855262 -0.002073242 -0.000023345 0.000688819 0.002160808 0.000820885 0.003574799 -0.000736013 0.000792505 0.003251355 -0.001719168 0.000881053 0.000440971 0.001176565 0.000888599 -0.000395700 -0.001181610 -0.003344090 0.003306409 -0.003227837 -0.003364032 0.004601927 0.000282189 0.000609894 -0.001556341 0.006672331 -0.006475470 0.002815329 -0.001107206 0.000714986 -0.005482626 -0.004072230 -0.004652121 0.004035538 -0.001513029 -0.000882751 -0.000925466 0.000321674 0.000570639 0.002835825 -0.001029123 0.004794612 0.001455558 -0.000464630 -0.007252431 -0.000604085 0.000115579 0.053943557 0.008468267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.252959053962 -891.252965454145 -0.000006400183 -891.252965450139 0.000000004006 -891.252965465547 -0.000000015408 -891.252965469502 -0.000000003955 -891.252965470186 -0.000000000684 -891.252965470189 -0.000000000003 -891.252965470209 -0.000000000020 -891.252965470 8 8.864786077504e+02 -4.937808209127e+03 1.727058625754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240592 IEndB= 240592 NGot= 402653184 MDV= 402502403 LenX= 402502403 LenY= 402429062 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804942 -18.749938 -9.983395 -9.972504 -9.965305 -9.925869 -9.919936 -9.919745 -9.916978 -9.912945 -9.905737 -9.903556 -9.895472 -9.891731 -9.888819 -9.887179 -9.886599 -9.885791 -9.884946 -9.884187 -9.878189 -0.982102 -0.937858 -0.788862 -0.743125 -0.728635 -0.714581 -0.702069 -0.692336 -0.677649 -0.655257 -0.624818 -0.594727 -0.589363 -0.559514 -0.540226 -0.532449 -0.518456 -0.516388 -0.510682 -0.507386 -0.485482 -0.450821 -0.449341 -0.429687 -0.427111 -0.417470 -0.406032 -0.399667 -0.397067 -0.384066 -0.379035 -0.376751 -0.371177 -0.363962 -0.357312 -0.355768 -0.347368 -0.341962 -0.336841 -0.330744 -0.327438 -0.319200 -0.318710 -0.311180 -0.303686 -0.295632 -0.294893 -0.290169 -0.288684 -0.287905 -0.283440 -0.280304 -0.276438 -0.274007 -0.270814 -0.254479 -0.237871 -0.208639 -0.193804 -0.096306 -0.039393 -0.006781 0.035994 0.070054 0.077009 0.081898 0.084669 0.090067 0.094347 0.105437 0.105748 0.111690 0.114802 0.121678 0.128805 0.131913 0.136249 0.137766 0.142742 0.143326 0.147478 0.147992 0.156196 0.160940 0.161818 0.166164 0.167674 0.177946 0.179505 0.179597 0.180828 0.186016 0.188083 0.190197 0.192953 0.197940 0.198359 0.202145 0.207433 0.211460 0.223457 0.224629 0.230633 0.233882 0.237068 0.239925 0.244053 0.248366 0.250058 0.255010 0.265416 0.268673 0.277065 0.279891 0.282963 0.291426 0.296370 0.297106 0.302987 0.303795 0.308170 0.310257 0.312887 0.316724 0.322993 0.332058 0.334892 0.347085 0.354097 0.355296 0.359127 0.362872 0.368959 0.373174 0.380230 0.384433 0.391180 0.395421 0.397974 0.408794 0.410505 0.421485 0.426634 0.428239 0.431284 0.440233 0.448982 0.457703 0.458957 0.460314 0.471910 0.487834 0.494157 0.501899 0.509431 0.510893 0.524951 0.534564 0.543310 0.550796 0.558951 0.559739 0.566535 0.592544 0.604341 0.610359 0.638415 0.651345 0.682361 0.697840 0.724210 0.727889 0.762979 0.780701 0.825934 0.834869 0.841257 0.854560 0.875470 0.881289 0.897940 0.908792 0.928783 0.937584 0.948718 0.955303 0.960402 0.962932 0.975577 0.988989 0.990891 0.994042 1.001743 1.006320 1.020202 1.020657 1.032167 1.053644 1.084533 1.088843 1.092143 1.096305 1.105008 1.106483 1.135843 1.136712 1.144179 1.158876 1.168619 1.172944 1.175650 1.176019 1.180753 1.184876 1.193046 1.218252 1.238751 1.271135 1.279731 1.319461 1.327104 1.355709 1.420361 1.458250 1.499090 1.564282 1.670805 1.797960 22.262270 22.473729 22.500571 22.514319 22.548905 22.562147 22.566756 22.575991 22.600657 22.624673 22.645618 22.654759 22.663457 22.672076 22.681530 22.685499 22.689823 22.692700 22.767426 41.531391 41.558485 29.115880 29.117684 15.956025 15.955718 15.958699 15.955907 15.954326 15.953087 15.954643 15.955726 15.956870 15.958243 15.958072 15.958076 15.958100 15.958111 15.958937 15.958148 15.958166 15.958234 15.957726 2.526779 2.660738 1.556756 1.371948 1.348167 1.407004 1.566901 1.529005 1.555275 1.489646 1.492299 1.497597 1.601216 1.534242 1.502868 1.313751 1.245181 1.497135 1.228116 1.244039 1.514133 0.935076 1.359678 0.841012 1.474361 0.880111 1.346987 0.936914 1.242805 1.195896 1.012336 1.108390 1.245980 1.060217 1.215173 2.046784 1.077425 1.506207 1.373194 1.218704 1.334539 1.594847 1.290955 1.227783 1.116738 1.459634 1.548010 1.175780 1.637297 1.312453 1.199873 1.055967 1.169260 1.035261 1.008879 1.563678 1.317707 1.728101 2.286118 1.742038 1.593198 1.694727 2.082698 1.051889 1.098451 1.011839 1.028559 0.993536 1.048421 1.198825 1.856311 1.084059 1.126342 1.192132 1.232955 1.118048 1.095447 1.122427 1.129590 1.254208 1.470358 1.058471 1.353985 1.304227 1.196766 1.122111 1.339427 1.254116 1.171795 0.976783 1.419802 1.094663 1.551132 1.283153 1.102711 1.132025 1.296197 1.227176 1.259786 1.362907 1.536336 1.427303 1.540641 1.331500 1.283506 1.578048 1.541124 1.350730 1.453256 1.546147 1.522040 1.542439 1.697741 1.252743 1.134129 1.225819 1.864791 1.170713 1.737935 1.063804 1.033520 1.266479 1.222887 1.465501 1.423721 1.930900 1.367510 1.787668 1.682278 1.379539 1.552446 1.790400 2.290989 1.432955 1.628201 1.633788 1.486959 1.863492 1.960142 1.423871 2.273008 2.236617 2.171497 1.487256 2.290635 2.196604 2.365687 1.441605 2.318318 2.230155 1.956082 2.595735 1.297377 2.777459 2.516916 2.863079 2.438906 1.225936 2.475400 1.197664 1.556481 1.849984 1.870396 1.987166 2.154314 3.045209 2.052487 1.984538 2.361344 2.740303 2.671155 2.124031 2.387771 2.142407 3.016014 2.784371 2.942124 2.865216 2.761391 2.914232 2.852792 2.992658 2.958871 3.018993 2.896201 3.108566 3.132241 2.366643 3.036129 3.012331 3.095012 3.082073 2.397045 2.946165 3.062435 3.069262 2.862710 2.460787 2.575112 2.607575 2.850537 2.618016 2.691498 2.552501 2.546999 2.546348 2.615827 2.619773 2.564407 2.648039 2.554887 2.573025 2.737007 2.663192 2.656330 2.639759 2.750883 2.782917 2.669848 3.027146 2.872910 2.760260 2.797326 2.872779 2.869624 2.853366 5.032126 5.368125 57.411558 57.413863 57.406895 57.413839 57.414830 57.400362 57.402771 57.414040 57.410499 57.404737 57.396472 57.394673 57.386767 57.376260 57.379338 57.395211 57.374917 57.371374 57.382524 105.844851 105.842102 8.864786077504D+02 PT3290.300S 2018-04-13T12:59:14.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13228 0.85937 0.94178 0.89939 0.98247 1.18648 1.28498 0.15496 0.37673 0.44808 1.13247 0.85922 0.97545 0.84013 1.24108 1.18178 0.97295 0.33108 0.31392 0.33819 1.17429 0.81420 0.72379 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6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 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-0.384626 -0.384646 -0.382245 -0.382082 -0.372722 -0.374686 -0.353404 -0.409251 -0.356692 -0.316436 -0.696340 0.276984 0.187819 -0.342584 -0.330171 -0.219723 -0.244112 -0.205925 0.195171 0.194941 0.193310 0.193090 0.194097 0.193721 0.192642 0.192482 0.197975 0.197696 0.189424 0.189289 0.192502 0.193405 0.187923 0.187911 0.218383 0.218800 0.194701 0.194677 0.212708 0.212133 0.209787 0.215213 0.209810 0.253884 0.274989 0.229405 0.234781 0.210163 0.00000 -1.43461339e+00 1.76744240e+00 -6.58249992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6464 4.4924 -1.6731 6.0231 -155.6263 -136.8834 -132.2002 29.2964 -10.8672 2.8104 -14.0563 4.6866 9.3697 29.2964 -10.8672 2.8104 23.4253 38.4521 -14.1294 -6.5898 210.4229 -81.9369 11.4313 1.0669 -25.6021 13.2690 -32427.8858 -1150.9102 -330.7376 1466.5178 -700.4518 403.0632 193.5116 -213.1043 155.7197 -5864.2378 -5463.0910 -249.5821 211.0404 -214.1945 55.1287 0 -891.2529655 3.688E-9 6.708E-6 -10.4505126,3.4843384,6.9661742,21.7811764,-8.0794982,2.089456 C01[X(C19H30O2)] -1.4346134 1.7674424 -0.65825 @ -0.000027246 0.000022545 -0.000019487 -0.000012099 0.000009343 0.000003855 -0.000000092 -0.000000083 0.000000875 0.000000608 0.000000397 -0.000000786 -0.000000623 -0.000000365 -0.000000908 -0.000000173 0.000000340 0.000001127 0.000001549 0.000000305 0.000000806 0.000000798 0.000000325 -0.000000384 0.000006782 -0.000003592 -0.000000282 -0.000000431 0.000002334 0.000000827 -0.000010635 -0.000002782 0.000001644 -0.000000893 -0.000001209 0.000001002 0.000047988 -0.000018686 0.000011225 0.000002764 0.000002697 0.000000309 0.000000607 -0.000000037 0.000004379 -0.000000875 0.000012232 0.000000732 0.000005101 -0.000005825 -0.000002658 -0.000002124 0.000000394 -0.000000679 -0.000014130 -0.000000608 -0.000005822 0.000002200 -0.000011238 0.000000484 0.000018116 -0.000020999 0.000005947 -0.000000192 -0.000000525 0.000002667 0.000000083 0.000002396 0.000001881 0.000000049 -0.000002034 -0.000001340 0.000000152 0.000001739 -0.000001719 0.000000384 -0.000002556 -0.000001750 0.000000527 0.000001483 -0.000001555 -0.000000098 -0.000000260 0.000002925 0.000000098 0.000002679 0.000001964 -0.000000892 -0.000000850 0.000002613 -0.000000858 0.000002045 0.000001614 0.000000003 -0.000001634 -0.000001264 0.000000094 0.000002075 -0.000001601 -0.000000187 0.000002224 -0.000002905 0.000000416 -0.000002049 -0.000001820 -0.000000084 -0.000000348 0.000002905 0.000000104 0.000003018 0.000002502 -0.000001340 0.000001185 0.000002096 0.000001341 -0.000002671 0.000002083 0.000000099 0.000002405 -0.000001730 0.000000225 -0.000001297 -0.000001116 -0.000002997 0.000002519 -0.000004944 0.000003042 0.000006595 -0.000004785 -0.000000159 0.000002765 0.000003020 -0.000001337 0.000001998 0.000000406 -0.000000450 -0.000000324 0.000002926 -0.000012162 -0.000002613 -0.000003970 0.000000059 0.000000496 0.000000822 -0.000000411 -0.000004330 -0.000005169 -0.000000124 -0.000002501 -0.000003104 -0.000002576 0.000002882 0.000006138 260.20209999999986 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,20,19,11,18,17,13,21,16,15,2,1/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.1/rA:51OO1CCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s15;s16;s17;s18s19;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000289451 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,20,19,11,18,17,13,21,16,15,2,1/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.1/rA:51OO1CCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s15;s16;s17;s18s19;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8517.inp" -scrdir="/scratch/" chk=000289451-Freq.chk nprocshared=4 mem=3GB #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 000289451 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000145 0.000042 0.065840 0.024133 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.295495e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1433.0180267057 270 624 270 80 80 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 51 51 51 1.00e+00 60 F C19H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,20,19,11,18,17,13,21,16,15,2,1/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.1/rA:51OO1CCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s15;s16;s17;s18s19;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2270356 0.0439708 0.0425877 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= 17391 NPrTT= 86436 LenC2= 11429 LenP2D= 35140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.19D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 232 234 234 236 236 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -890.767521205936 -890.826586553984 -0.059065348048 -891.097810658606 -0.271224104622 -888.194881531515 2.902929127090 -890.903888462608 -2.709006931093 -891.229257629756 -0.325369167148 -891.244896615440 -0.015638985684 -891.251998851118 -0.007102235678 -891.252511635803 -0.000512784685 -891.252522628585 -0.000010992782 -891.252923889081 -0.000401260495 -891.252923342021 0.000000547059 -891.252925228477 -0.000001886455 -891.252925758467 -0.000000529990 -891.252925904851 -0.000000146384 -891.252925918246 -0.000000013395 -891.252925918519 -0.000000000273 -891.252925918544 -0.000000000025 -891.252925919 18 8.864788287003e+02 -4.937808586637e+03 1.727058805312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241048 IEndB= 241048 NGot= 402653184 MDV= 402501947 LenX= 402501947 LenY= 402428606 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652400 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 540000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.41D+02 1.10D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.72D+02 2.82D+00. 153 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 5.09D-01 6.76D-02. 151 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 2.44D-04 2.02D-03. 71 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 5.54D-08 2.71D-05. 6 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 4.84D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.07D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 689 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.872 -0.562 218.226 -0.861 0.167 136.506 408.102 15.122 437.457 -2.256 0.566 235.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4186S 2018-04-13T13:16:48.000+02:00 -18.80494 -18.74994 -9.98340 -9.97251 -9.96530 -9.92586 -9.91994 -9.91974 -9.91698 -9.91294 -9.90573 -9.90355 -9.89547 -9.89173 -9.88882 -9.88718 -9.88659 -9.88579 -9.88494 -9.88418 -9.87819 -0.98210 -0.93786 -0.78886 -0.74312 -0.72863 -0.71458 -0.70207 -0.69233 -0.67765 -0.65526 -0.62482 -0.59473 -0.58936 -0.55951 -0.54022 -0.53245 -0.51845 -0.51639 -0.51068 -0.50738 -0.48548 -0.45082 -0.44934 -0.42968 -0.42711 -0.41747 -0.40603 -0.39966 -0.39707 -0.38406 -0.37903 -0.37675 -0.37117 -0.36396 -0.35731 -0.35577 -0.34737 -0.34196 -0.33684 -0.33074 -0.32744 -0.31920 -0.31871 -0.31118 -0.30369 -0.29563 -0.29489 -0.29017 -0.28868 -0.28790 -0.28344 -0.28030 -0.27644 -0.27401 -0.27081 -0.25448 -0.23787 -0.20864 -0.19381 -0.09631 -0.03939 -0.00679 0.03599 0.07005 0.07701 0.08190 0.08467 0.09007 0.09434 0.10544 0.10575 0.11168 0.11480 0.12168 0.12881 0.13191 0.13624 0.13776 0.14273 0.14333 0.14747 0.14798 0.15619 0.16094 0.16181 0.16615 0.16766 0.17795 0.17950 0.17960 0.18082 0.18602 0.18808 0.19019 0.19296 0.19794 0.19835 0.20215 0.20743 0.21145 0.22346 0.22463 0.23063 0.23388 0.23707 0.23992 0.24405 0.24836 0.25006 0.25501 0.26541 0.26866 0.27706 0.27989 0.28296 0.29142 0.29635 0.29712 0.30298 0.30381 0.30818 0.31025 0.31290 0.31671 0.32298 0.33205 0.33489 0.34709 0.35410 0.35528 0.35912 0.36287 0.36896 0.37318 0.38024 0.38444 0.39119 0.39545 0.39801 0.40885 0.41051 0.42150 0.42663 0.42824 0.43127 0.44021 0.44898 0.45770 0.45894 0.46030 0.47191 0.48783 0.49414 0.50190 0.50943 0.51089 0.52495 0.53456 0.54330 0.55079 0.55895 0.55974 0.56654 0.59255 0.60434 0.61036 0.63839 0.65134 0.68236 0.69784 0.72420 0.72790 0.76299 0.78070 0.82593 0.83486 0.84125 0.85456 0.87547 0.88129 0.89794 0.90879 0.92878 0.93759 0.94871 0.95531 0.96040 0.96294 0.97558 0.98899 0.99090 0.99404 1.00175 1.00634 1.02020 1.02066 1.03217 1.05365 1.08453 1.08885 1.09212 1.09631 1.10501 1.10648 1.13584 1.13671 1.14417 1.15887 1.16862 1.17295 1.17565 1.17602 1.18076 1.18487 1.19305 1.21825 1.23874 1.27113 1.27973 1.31945 1.32711 1.35570 1.42036 1.45824 1.49908 1.56428 1.67080 1.79796 22.26227 22.47373 22.50057 22.51432 22.54891 22.56215 22.56676 22.57599 22.60066 22.62467 22.64562 22.65476 22.66346 22.67208 22.68153 22.68550 22.68983 22.69270 22.76743 41.53139 41.55848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274362 -0.223901 -0.385882 -0.384647 -0.384669 -0.382271 -0.382108 -0.372746 -0.374699 -0.353408 -0.409314 -0.356682 -0.316477 -0.696359 0.276873 0.187844 -0.342505 -0.330147 -0.219724 -0.244122 -0.205996 0.195187 0.194949 0.193317 0.193105 0.194105 0.193737 0.192658 0.192490 0.197992 0.197706 0.189431 0.189304 0.192516 0.193412 0.187934 0.187916 0.218398 0.218820 0.194699 0.194675 0.212725 0.212159 0.209788 0.215214 0.209812 0.253884 0.274995 0.229413 0.234781 0.210181 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.274362 -0.223901 0.004254 0.001776 0.003172 0.002877 0.013590 0.005989 0.011228 0.022442 0.027904 0.032692 0.108407 -0.061545 0.276873 0.187844 -0.088621 -0.055152 0.009688 -0.009341 0.004186 0.00000 -1.45963077e+00 -1.86653721e+00 7.70702204e-03 3.00872491e+02 -5.61850538e-01 2.18226170e+02 -8.60874299e-01 1.66812799e-01 1.36506438e+02 -3.5658 -0.0021 0.0010 0.0015 5.4679 10.8253 15.3279 16.0321 33.9490 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1894 15.9259 33.9471 47.2512 51.0866 60.4938 74.7391 93.6861 95.5230 102.5743 117.9722 119.5872 128.7323 135.7865 153.4631 156.4332 156.9898 164.4240 174.6420 210.3117 225.7321 241.4666 268.0923 280.9794 317.7528 376.4411 396.2010 433.8272 450.9919 479.7274 489.9707 520.1453 527.2615 592.3432 640.9345 722.9018 724.4364 729.8651 730.2551 743.2508 764.4252 769.5958 784.4253 801.5645 824.7426 843.5842 865.0524 887.3405 894.1170 945.0270 960.0974 960.6835 981.9415 987.0665 992.8827 993.8547 1005.4866 1019.1758 1032.4605 1037.1903 1039.7784 1055.8537 1072.4402 1078.3854 1081.3340 1082.9385 1096.0925 1099.9107 1125.2554 1149.6149 1172.8243 1182.9498 1199.2701 1204.0241 1205.7484 1220.8480 1230.1780 1235.4291 1256.1196 1262.5198 1277.4439 1280.7433 1282.6836 1285.2099 1288.7555 1293.0636 1294.2981 1301.1272 1302.5116 1314.1085 1335.6010 1350.2302 1354.8238 1356.1715 1358.0535 1359.9069 1387.1146 1389.2834 1399.3538 1440.5332 1461.2004 1461.3593 1464.0745 1464.8278 1465.8079 1467.7911 1470.6666 1474.6780 1476.4952 1479.1082 1483.4385 1487.2811 1490.1861 1492.6709 1574.3286 1591.3593 1615.8577 2949.9683 2950.2008 2951.7210 2952.7814 2952.9316 2955.9135 2957.3672 2960.3993 2962.1930 2966.9113 2969.2084 2972.1659 2983.1901 2986.4279 2991.0126 2995.6868 2996.8258 3004.2733 3013.1033 3015.7103 3026.5060 3036.3482 3043.8038 3065.0091 3068.6820 3070.6985 3133.1749 3144.0233 3164.1616 3175.6554 4.5839 4.6431 4.2992 4.5350 1.6602 3.8688 1.5577 3.2864 4.2699 1.7041 5.2612 2.8868 2.7679 1.9493 2.1432 2.7692 2.8196 2.1055 2.8802 4.8216 1.1343 3.7986 3.6769 4.7452 3.6288 4.3951 3.8130 3.6267 2.9816 3.6648 3.1303 4.2255 3.3715 6.6845 6.0979 1.0584 1.0670 1.0837 2.9849 1.1093 1.2661 1.2087 6.0242 1.1709 5.1749 1.2116 1.3695 1.9047 1.2184 1.2033 8.3003 1.3772 4.9341 1.4645 4.6787 1.1660 1.5756 3.8994 1.0679 3.4599 2.1034 3.1900 2.6885 2.4967 2.1111 2.1785 2.4630 2.5018 3.1791 1.4067 1.1084 1.8457 1.8900 1.5524 1.2748 3.4360 1.3994 1.2994 1.3031 1.2971 1.1873 1.0465 1.6373 1.0534 1.3065 1.0800 1.1335 1.0989 1.1183 1.3437 1.4078 1.5184 1.7021 1.7917 1.6985 1.6465 1.4663 1.2173 2.6211 2.4720 1.0746 1.0732 1.1144 1.1269 1.4854 1.0725 1.1266 1.1274 1.0424 1.1235 1.1231 1.1136 1.1016 1.1273 7.5132 6.0315 6.2458 1.0586 1.0585 1.0586 1.0568 1.0591 1.0582 1.0592 1.0865 1.0592 1.0587 1.0586 1.0365 1.0961 1.0971 1.0985 1.0592 1.1004 1.1025 1.1053 1.1052 1.1052 1.1051 1.1047 1.1053 1.1007 1.0992 1.0861 1.0904 1.0953 1.0973 0.0006 0.0007 0.0029 0.0060 0.0026 0.0083 0.0051 0.0170 0.0230 0.0106 0.0431 0.0243 0.0270 0.0212 0.0297 0.0399 0.0409 0.0335 0.0518 0.1257 0.0341 0.1305 0.1557 0.2207 0.2159 0.3670 0.3527 0.4022 0.3573 0.4969 0.4428 0.6736 0.5522 1.3819 1.4759 0.3259 0.3299 0.3401 0.9378 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