Gaussian 09 GINC-KIMIK2072 CBGUSER 000292836 EM64L-G09RevD.01 24-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 248.19139999999987 0 1 AuxInfo=1/0/N:19,20,16,18,14,13,11,9,7,5,3,4,6,8,15,10,12,17,1,2/CRV:2.3,4.3,18.3,20.1/rA:54OO1CCCCCCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s12;s14;s1s2s12;s15;s16;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s19;s19;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7656.inp" -scrdir="/scratch/" chk=000292836.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 000292836 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 16 16 18 18 19 19 19 20 20 17 52 17 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 15 17 39 14 40 41 16 42 43 18 44 45 19 46 47 20 48 49 50 51 53 54 1.3803 0.9929 1.2073 1.5347 1.5347 1.1072 1.1071 1.5346 1.1074 1.1071 1.5347 1.1072 1.1071 1.5345 1.1071 1.1077 1.5347 1.1071 1.1071 1.5332 1.1081 1.1075 1.5347 1.107 1.1071 1.5387 1.1084 1.1102 1.5347 1.1071 1.1071 1.5404 1.5159 1.1241 1.5345 1.1071 1.107 1.5352 1.1069 1.1069 1.5014 1.1109 1.1128 1.5272 1.1076 1.1076 1.3309 1.0962 1.0959 1.0957 1.0959 1.0808 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 17 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 15 15 17 11 11 11 14 14 40 13 13 13 16 16 42 12 12 12 18 18 44 14 14 14 19 19 46 1 1 2 15 15 20 16 16 16 49 49 50 18 18 53 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 52 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 15 17 39 17 39 39 14 40 41 40 41 41 16 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 2 12 12 20 48 48 49 50 51 50 51 51 53 54 54 113.0524 111.4171 109.8736 109.9126 109.8419 109.859 105.7829 111.3905 109.8298 109.8621 109.88 109.9426 105.7836 111.4279 109.8716 109.894 109.849 109.8617 105.7822 111.3542 109.8589 109.8126 109.995 109.8687 105.802 111.4356 109.8705 109.8856 109.8536 109.8617 105.7787 111.1688 109.726 109.8748 110.13 110.1249 105.6718 111.4369 109.8798 109.8697 109.8628 109.8564 105.7801 112.0539 110.0498 110.293 109.0352 109.8649 105.3189 111.4476 109.8738 109.8813 109.8518 109.8562 105.774 112.2415 109.2869 109.0987 109.671 108.1037 108.3549 111.4391 109.8581 109.8634 109.8683 109.872 105.785 111.497 109.9614 109.9572 109.7818 109.7787 105.7022 113.793 108.4211 109.6864 110.84 108.6665 105.0717 111.7204 109.8529 109.8562 109.7047 109.7072 105.8293 119.2798 109.2786 131.4415 123.3042 114.8184 121.869 111.6077 111.1894 111.6041 107.4255 107.3638 107.4217 122.9119 124.2781 112.8098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 52 52 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 17 17 17 39 39 39 10 10 15 15 39 39 11 11 11 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 12 12 44 44 45 45 14 14 14 46 46 46 47 47 47 15 15 48 48 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 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 16 16 16 16 16 16 16 16 16 18 18 18 18 17 17 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 2 12 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 15 17 39 15 17 39 15 17 39 14 40 41 14 40 41 14 40 41 18 44 45 18 44 45 18 44 45 1 2 1 2 1 2 16 42 43 16 42 43 16 42 43 19 46 47 19 46 47 19 46 47 20 48 20 48 20 48 49 50 51 49 50 51 49 50 51 53 54 53 54 0.0359 179.9399 179.9684 -58.0612 57.8965 -58.0615 63.9089 179.8666 57.9499 179.9202 -64.122 -179.9922 58.0228 -57.9758 58.0194 -63.9656 -179.9642 -57.9427 -179.9276 64.0738 -179.9819 -57.8702 58.098 58.0768 -179.8114 -63.8432 -57.9565 64.1552 -179.8766 179.9918 -58.0129 57.9759 -58.0102 63.9851 179.9739 57.9567 179.952 -64.0592 179.6537 -58.279 57.4911 57.6207 179.688 -64.5418 -58.4588 63.6086 179.3787 -179.9976 -57.9835 58.0033 57.9975 -179.9884 -64.0016 -57.9679 64.0463 -179.9669 179.884 -58.6193 57.1531 58.0515 179.5482 -64.6794 -58.0986 63.3981 179.1705 179.9972 -57.9995 57.9832 57.9733 179.9766 -64.0408 -57.996 64.0073 179.99 167.5325 -70.5698 47.7394 45.4546 167.3524 -74.3385 -69.4943 52.4034 170.7126 179.9975 57.9899 -57.9866 57.9815 -64.0261 179.9974 -57.974 -179.9816 64.042 56.3545 -67.4702 178.3093 -65.3241 170.8513 56.6307 176.7257 52.901 -61.3195 120.4442 -59.6675 -116.1223 63.766 1.6715 -178.4402 -179.9976 57.9942 -57.9962 -57.9958 179.9959 64.0055 57.9915 -64.0168 179.9928 179.9996 58.0139 -58.0091 -57.8885 -179.8743 64.1028 57.8952 -64.0905 179.8865 -141.805 39.2344 -19.3008 161.7386 95.6777 -83.2829 60.0662 -179.9997 -60.0729 -177.8628 -57.9287 61.998 -62.0107 57.9233 177.8501 -178.6354 1.2154 0.2538 -179.8955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 324 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 11969 LenP2D= 36580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.10D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00242 0.00248 0.00299 0.00304 0.00307 0.00307 0.00307 0.00307 0.00308 0.00310 0.00313 0.00327 0.00407 0.00410 0.00619 0.01699 0.02011 0.02984 0.03020 0.03403 0.03404 0.03405 0.03406 0.03407 0.03409 0.03412 0.03417 0.03433 0.03463 0.03490 0.03518 0.03989 0.04088 0.04339 0.04609 0.04734 0.04767 0.04768 0.04768 0.04769 0.04769 0.04770 0.04772 0.04777 0.04796 0.04811 0.04905 0.05480 0.05494 0.05562 0.05907 0.08330 0.08382 0.08411 0.08424 0.08433 0.08438 0.08438 0.08439 0.08440 0.08445 0.08447 0.08450 0.09573 0.12201 0.12259 0.12276 0.12283 0.12286 0.12286 0.12287 0.12292 0.12292 0.12294 0.12302 0.12537 0.13005 0.13940 0.15954 0.15985 0.16000 0.16006 0.16024 0.16054 0.16902 0.18320 0.21599 0.21904 0.21909 0.21909 0.21910 0.21910 0.21912 0.21915 0.21919 0.21967 0.21996 0.22035 0.22845 0.23444 0.24318 0.25593 0.28005 0.28662 0.28949 0.28992 0.28994 0.28994 0.28996 0.28997 0.29001 0.29002 0.29015 0.29161 0.29630 0.30483 0.31248 0.31802 0.32317 0.32528 0.32577 0.32777 0.32796 0.32846 0.32856 0.32858 0.32868 0.32885 0.32893 0.32901 0.32906 0.32906 0.32908 0.32910 0.32911 0.32912 0.32914 0.32914 0.32915 0.32915 0.32919 0.32927 0.32935 0.32986 0.34049 0.34141 0.34162 0.34236 0.35343 0.35953 0.36982 0.48684 0.49236 0.59244 0.88237 RFO step: Lambda=-1.55823594D-07. 1 2 3 0.00178953 0.00000181 0.00000000 0.00000108 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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0.00177 0.00201 0.00190 0.00006 0.00006 0.00007 0.00009 0.00008 0.00009 0.00004 0.00003 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 0.00007 0.00002 0.00003 0.00004 -0.00139 -0.00119 -0.00104 -0.00084 -0.00117 -0.00098 0.00014 0.00015 0.00015 0.00014 0.00015 0.00015 0.00011 0.00012 0.00012 0.00030 0.00025 0.00010 0.00005 2.65981 1.88279 2.36511 2.92010 2.91992 2.09790 2.09852 2.91956 2.09799 2.09841 2.92021 2.09825 2.09835 2.91965 2.09875 2.09701 2.92005 2.09812 2.09840 2.91912 2.09595 2.09885 2.92025 2.09835 2.09829 2.91992 2.09522 2.09049 2.92034 2.09819 2.09833 2.97171 2.87642 2.09167 2.92030 2.09837 2.09840 2.92116 2.09839 2.09831 2.86393 2.09068 2.09618 2.91796 2.09640 2.09637 2.56311 2.07970 2.09108 2.08950 2.09112 2.07071 2.07433 1.90208 1.97861 1.90672 1.90687 1.90795 1.90595 1.85357 1.97827 1.90665 1.90676 1.90753 1.90662 1.85390 1.97947 1.90757 1.90598 1.90663 1.90650 1.85346 1.97711 1.90611 1.90887 1.90904 1.90408 1.85463 1.97869 1.90710 1.90654 1.90752 1.90630 1.85353 1.96779 1.90172 1.90784 1.91037 1.91157 1.86151 1.97967 1.90612 1.90723 1.90654 1.90665 1.85338 1.98178 1.91110 1.91475 1.88745 1.90275 1.86204 1.97869 1.90719 1.90663 1.90715 1.90654 1.85346 1.96450 1.94443 1.92176 1.89913 1.86450 1.86517 1.97977 1.90692 1.90635 1.90660 1.90654 1.85340 1.97856 1.90798 1.90836 1.90557 1.90579 1.85341 1.99289 1.88174 1.88389 1.91624 1.91567 1.86905 1.97292 1.90496 1.90468 1.91171 1.91185 1.85391 2.11644 1.94081 2.22541 2.17544 2.02973 2.07792 1.93678 1.94723 1.93685 1.88129 1.87758 1.88130 2.12208 2.12419 2.03692 -0.01208 3.09714 3.11240 -1.03922 0.98193 -1.03839 1.09318 3.11433 0.98248 3.11404 -1.14799 3.13371 1.00181 -1.01890 1.00200 -1.12991 3.13258 -1.01904 3.13224 1.11154 3.12068 -1.03018 0.99272 0.98961 3.12194 -1.13835 -1.03195 1.10037 3.12327 3.12398 -1.02704 0.99380 -1.02678 1.10539 3.12622 0.99370 3.12586 -1.13649 3.09927 -1.05932 0.96879 0.96858 3.09318 -1.16190 -1.05329 1.07131 3.09942 3.13925 -1.01307 1.00743 1.00732 3.13819 -1.12450 -1.01362 1.11726 3.13776 3.13162 -1.04017 0.99783 1.01191 3.12331 -1.12187 -1.02320 1.08820 3.12620 3.13241 -1.01901 1.00185 1.00178 3.13354 -1.12879 -1.01864 1.11313 3.13398 2.95146 -1.19297 0.87325 0.82683 2.96558 -1.25138 -1.19130 0.94745 3.01367 -3.14113 1.01046 -1.01002 1.01027 -1.12133 3.14138 -1.01052 3.14108 1.12059 1.01252 -1.12184 -3.13543 -1.15151 2.99731 0.98372 3.12384 0.98947 -1.02412 2.63197 -0.54450 -1.47531 1.63140 0.53209 -2.64438 3.13885 1.00863 -1.01356 -1.01256 3.14040 1.11821 1.00784 -1.12237 3.13862 -3.13825 1.01287 -1.00620 -1.00669 -3.13876 1.12535 1.01274 -1.11933 -3.13840 -2.24390 0.91251 -0.12852 3.02789 1.92153 -1.20524 1.04638 -3.13857 -1.04027 -3.10852 -1.01028 1.08802 -1.08165 1.01659 3.11489 -3.11658 0.02319 0.00982 -3.13360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000018 0.007703 0.001790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.749775e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 16 16 18 18 19 19 19 20 20 17 52 17 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 15 17 39 14 40 41 16 42 43 18 44 45 19 46 47 20 48 49 50 51 53 54 1.4077 0.9963 1.2514 1.5452 1.5451 1.1102 1.1105 1.5449 1.1102 1.1104 1.5453 1.1103 1.1104 1.545 1.1106 1.1097 1.5452 1.1103 1.1104 1.5448 1.1092 1.1107 1.5453 1.1104 1.1104 1.5451 1.1087 1.1062 1.5454 1.1103 1.1104 1.5726 1.5224 1.1068 1.5453 1.1104 1.1104 1.5458 1.1104 1.1104 1.5155 1.1063 1.1092 1.5441 1.1094 1.1094 1.3563 1.1005 1.1066 1.1057 1.1066 1.0958 1.0978 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 17 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 15 15 17 11 11 11 14 14 40 13 13 13 16 16 42 12 12 12 18 18 44 14 14 14 19 19 46 1 1 2 15 15 20 16 16 16 49 49 50 18 18 53 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 52 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 15 17 39 17 39 39 14 40 41 40 41 41 16 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 2 12 12 20 48 48 49 50 51 50 51 51 53 54 54 108.983 113.3662 109.2464 109.255 109.3158 109.2027 106.2051 113.3411 109.2422 109.2518 109.2929 109.2424 106.2237 113.408 109.296 109.2065 109.2419 109.2374 106.1983 113.2823 109.2122 109.3689 109.3782 109.0953 106.2638 113.3718 109.2668 109.2368 109.2916 109.2222 106.2014 112.747 108.963 109.3131 109.4654 109.5194 106.6466 113.4198 109.2144 109.2773 109.2391 109.2434 106.1931 113.5429 109.4989 109.7064 108.1592 109.0178 106.6774 113.371 109.2727 109.2419 109.2713 109.2361 106.1973 112.5685 111.3948 110.1196 108.8248 106.8252 106.8463 113.4276 109.2598 109.2267 109.2405 109.2382 106.1938 113.3621 109.3187 109.3401 109.1816 109.1946 106.1935 114.1856 107.805 107.9444 109.7826 109.7661 107.0968 113.0391 109.1464 109.1291 109.5337 109.5415 106.2215 121.266 111.1824 127.5217 124.6371 116.2986 119.0592 110.9704 111.5662 110.9744 107.7899 107.577 107.791 121.5988 121.7123 116.6889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 52 52 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 17 17 17 39 39 39 10 10 15 15 39 39 11 11 11 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 12 12 44 44 45 45 14 14 14 46 46 46 47 47 47 15 15 48 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 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 16 16 16 16 16 16 16 16 16 18 18 18 17 17 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 2 12 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 15 17 39 15 17 39 15 17 39 14 40 41 14 40 41 14 40 41 18 44 45 18 44 45 18 44 45 1 2 1 2 1 2 16 42 43 16 42 43 16 42 43 19 46 47 19 46 47 19 46 47 20 48 20 48 20 48 49 50 51 49 50 51 49 50 51 53 54 53 -0.7011 177.4508 178.4142 -59.461 56.3472 -59.4112 62.7136 178.5218 56.3788 178.5036 -65.6882 179.5694 57.425 -58.3574 57.4334 -64.711 179.5066 -58.366 179.4896 63.7071 178.8657 -58.9618 56.9429 56.7692 178.9417 -65.1537 -59.062 63.1105 179.0151 179.0268 -58.811 56.9758 -58.7987 63.3634 179.1503 56.9709 179.1331 -65.0801 177.6275 -60.6273 55.565 55.5476 177.2928 -66.5149 -60.2969 61.4483 177.6406 179.8646 -58.0462 57.724 57.7162 179.8054 -64.4244 -58.0763 64.0129 179.7831 179.3681 -59.6397 57.1176 57.9075 178.8997 -64.343 -58.6858 62.3064 179.0637 179.4849 -58.3753 57.4127 57.4094 179.5493 -64.6627 -58.3557 63.7842 179.5722 169.0059 -68.4377 49.9224 47.2643 169.8207 -71.8192 -68.3629 54.1935 172.5536 -179.9803 57.8902 -57.878 57.8791 -64.2504 179.9814 -57.9049 179.9655 64.1974 57.9694 -64.3015 -179.6784 -66.0213 171.7078 56.3309 178.9567 56.6857 -58.6912 150.6786 -31.3131 -84.6373 93.371 30.3711 -151.6206 179.839 57.7871 -58.0769 -58.0208 179.9273 64.0634 57.7431 -64.3088 179.8272 -179.8106 58.0304 -57.6541 -57.6824 -179.8414 64.4741 58.0242 -64.1348 -179.8193 -128.4866 52.3515 -7.3043 173.5338 110.1627 -68.9993 59.9451 -179.8353 -59.6115 -178.113 -57.8934 62.3304 -61.9802 58.2394 178.4632 -178.5837 1.3144 0.5568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:19,20,16,18,14,13,11,9,7,5,3,4,6,8,15,10,12,17,1,2/CRV:2.3,4.3,18.3,20.1/rA:54OO1CCCCCCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s12;s14;s1s2s12;s15;s16;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s19;s19;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0737084 0.0487239 0.0475417 -9.89486 -9.89371 -9.88656 -9.88279 -9.88083 -9.88062 -9.88049 -9.87922 -9.87849 -9.87797 -9.87795 -9.87775 -9.87769 -9.87760 -9.87071 -1.03481 -0.94611 -0.75910 -0.73308 -0.72415 -0.71042 -0.69590 -0.67946 -0.65605 -0.62759 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0.03853 -0.03000 -0.05242 0.00063 -0.00952 -0.00057 0.00522 -0.02661 0.00450 0.00277 0.01990 0.00843 -0.00634 0.00250 0.01355 -0.00455 0.01332 -0.03766 0.00645 -0.05632 0.02552 -0.03434 -0.00057 -0.01847 0.02545 0.06437 0.01078 -0.04843 0.04559 -0.00802 -0.07051 -0.00703 0.03856 -0.00547 0.00540 0.04226 -0.00716 0.01692 -0.01265 0.02812 0.01470 0.02295 0.05356 0.01407 0.04809 0.05383 -0.02410 0.00711 0.02364 0.00597 0.00254 0.00419 -0.00931 -0.03921 0.03118 0.03332 -0.10386 0.01619 0.02353 -0.01366 0.02183 -0.05816 -0.02634 0.00584 0.04035 0.07872 -0.05080 -0.02800 0.03945 0.03665 0.02898 0.12412 -0.00037 -0.17670 -0.12009 -0.03419 0.06837 -0.18262 0.15706 0.12685 -0.05172 -0.09647 -0.27631 -0.04384 -0.02685 -0.01712 0.06335 -0.08066 -0.08304 0.05796 -0.08437 0.33197 0.14976 -0.06410 0.08797 -0.10243 -0.03284 0.16767 0.09322 -0.23985 -0.24502 -0.20587 0.13191 -0.45349 -0.63145 0.93389 -0.20332 -0.11183 0.01616 -0.32968 -0.01041 0.01421 0.04875 -0.08548 0.34340 -0.03180 0.00774 -0.00140 0.10975 -0.00984 0.02086 -0.01497 -0.00288 -0.00183 0.00018 0.00088 0.00182 0.00220 0.00156 -0.00067 -0.00018 -0.00052 0.00103 -0.00210 -0.00009 -0.00033 0.00175 -0.00408 0.00274 -0.00111 0.00002 0.00022 0.00046 0.00003 0.00155 -0.00039 0.00071 -0.00011 -0.00009 0.00000 0.00003 0.00148 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00090 -0.00223 -0.00373 0.00018 0.00041 -0.00277 0.00714 0.00804 -0.00697 -0.00779 -0.02095 0.00242 -0.00871 0.01723 0.03189 -0.02303 0.01298 -0.02596 -0.02045 0.03359 0.03127 -0.01087 0.00174 0.00217 0.00639 0.00946 0.03948 -0.01444 -0.01399 -0.01440 0.04428 -0.02862 -0.01333 0.04073 0.01659 -0.03374 -0.02147 -0.02453 -0.04585 0.02356 0.03900 0.06439 -0.02620 -0.05595 0.00285 0.05239 -0.08144 0.01747 0.01346 -0.00098 -0.02612 -0.00579 0.00186 0.00003 -0.00059 0.00168 -0.00122 0.03722 -0.00545 -0.00970 0.00350 -0.02935 0.06374 -0.04907 0.00027 0.02493 0.02290 -0.00988 0.04271 0.01531 0.03840 -0.26058 -0.50968 -0.00351 0.10685 0.07446 -0.29878 -0.14472 -0.21065 -0.05031 -0.13648 0.16374 0.17714 0.10635 0.37570 -0.20438 0.32841 0.08157 -0.03475 -0.11242 -0.02443 0.20071 -0.10758 -0.53100 0.31355 -0.08677 -0.11094 0.08024 -0.26835 -0.56932 0.00554 -0.65287 -0.02190 -0.57699 0.57032 0.27750 1.20685 -0.67278 0.48114 -0.30515 -0.63251 -0.04703 0.00391 -0.00073 0.01986 -0.24748 -0.23822 0.03832 0.17658 0.03253 -0.00240 0.34794 0.24082 -0.08393 0.09484 -0.43364 0.05378 -0.75433 0.37698 -0.45206 0.12571 0.12144 0.09798 0.65519 0.19356 -0.51831 0.30988 -0.07007 -1.03994 -0.22919 0.13331 0.01607 0.51541 0.27480 0.05895 -0.15946 0.04954 0.34657 0.64046 -0.50381 -0.22492 0.17298 -0.37896 -0.06045 -0.00808 0.42818 -0.97480 0.16438 -1.06180 0.57136 -0.64454 -1.43276 1.40734 0.36541 -0.94230 -0.01667 -0.08905 0.12273 -0.03861 -0.01780 0.16728 -0.17014 -0.23588 -0.38606 0.27269 0.17617 0.02464 -0.31658 -0.21457 -0.44928 -0.04266 0.39180 0.25160 0.03530 -0.15929 0.44354 -0.50058 -0.44595 0.21159 0.21804 0.74600 0.03664 0.03990 0.01123 -0.26343 0.02550 0.23759 -0.15023 0.08232 -0.63339 -0.10346 0.00291 0.08114 -0.09688 0.30945 -0.42920 -0.02078 0.54797 0.46765 0.41663 -0.32989 1.12373 1.55254 -2.17625 0.38803 0.21189 0.00426 0.30485 -0.19904 -0.09340 -0.18651 0.52139 -1.97886 0.19482 -0.06668 0.02354 -0.67588 -0.25267 -0.05910 0.01970 0.00861 0.00070 0.00912 -0.01732 -0.02318 -0.02179 -0.01290 0.00610 0.00768 0.02282 -0.02118 0.01639 0.00406 -0.00139 -0.01450 0.07029 -0.01206 -0.01686 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.5587 0.4947 -1.4838 1.6609 -136.4579 -122.2276 -128.6624 -2.5105 8.9454 2.8656 -7.3419 6.8884 0.4536 -2.5105 8.9454 2.8656 -90.2462 31.3091 -11.9486 -72.6318 28.2539 -61.0027 -12.1343 -6.8342 13.1924 -10.3642 -29512.2487 -965.0082 -444.3968 -25.7862 322.6650 -105.2114 61.1328 67.0749 -25.0298 -4651.0862 -4828.2938 -245.1110 91.1435 -82.8206 61.4865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:19,20,16,18,14,13,11,9,7,5,3,4,6,8,15,10,12,17,1,2/CRV:2.3,4.3,18.3,20.1/rA:54OO1CCCCCCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s12;s14;s1s2s12;s15;s16;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s19;s19;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0756474 0.0469079 0.0458152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 11832 LenP2D= 36138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.07D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 239 240 240 240 241 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -854.977630625403 -855.116654583039 -0.139023957636 -855.471812585674 -0.355158002635 -854.388826719052 1.082985866622 -855.451688196528 -1.062861477476 -855.579039330618 -0.127351134091 -855.579294979536 -0.000255648918 -855.579627207490 -0.000332227954 -855.579639514252 -0.000012306762 -855.579419415713 0.000220098539 -855.579420201649 -0.000000785936 -855.579420109222 0.000000092427 -855.579420794163 -0.000000684941 -855.579420836049 -0.000000041886 -855.579420837691 -0.000000001642 -855.579420837733 -0.000000000043 -855.579420837771 -0.000000000038 -855.579420838 17 8.517057790353e+02 -4.823193521174e+03 1.699179452766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237346 IEndB= 237346 NGot= 402653184 MDV= 402504571 LenX= 402504571 LenY= 402432306 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. 2.19791887e-01 1.94636574e-01 -5.83768450e-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 52 53 54 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001262855 0.023447818 -0.020933638 -0.007338975 -0.022293441 0.068723683 0.000095574 0.006780281 -0.001603373 -0.000241156 -0.006444675 0.001846555 -0.000142010 -0.006826714 0.001881099 -0.000352553 0.006130757 -0.000827354 0.000165959 0.006887810 -0.001754198 -0.000776010 -0.004164766 0.001906924 -0.000076158 -0.006865132 0.001860544 0.000048543 -0.003589555 0.000772771 0.000208436 0.006747041 -0.001749569 0.001245147 0.001140281 -0.008548894 0.000058198 -0.006532885 0.001756872 0.001392704 0.006115463 -0.001537272 -0.008876253 0.000824784 -0.010809899 0.001032770 -0.000737907 0.000181112 0.007000153 0.015722797 -0.055490468 0.006885993 0.016682324 0.001203266 0.005802189 0.002115503 -0.000310995 -0.007295133 -0.021448277 0.006286321 -0.000095058 0.000585373 0.001859519 0.000038879 -0.000655573 -0.002024258 -0.000098052 0.000463523 0.001851417 0.000035233 -0.000550821 -0.002017544 -0.000076238 0.000607225 0.001962092 0.000058372 -0.000544530 -0.002044003 -0.000049095 -0.000634952 -0.002003993 -0.000139224 0.000692691 0.001421099 -0.000089251 0.000557799 0.001967236 0.000046920 -0.000665645 -0.002021973 0.000532494 0.000072733 0.001442444 -0.000233103 -0.000622345 -0.001644422 0.000059251 -0.000533583 -0.002048321 -0.000078116 0.000650054 0.001992353 -0.000108683 0.000980601 -0.001730244 -0.000095162 0.001854324 -0.001084404 -0.000104205 0.000538840 0.001996739 0.000031679 -0.000675132 -0.002011871 -0.001218133 -0.003469804 0.011992037 -0.000042744 0.000679407 0.001990688 0.000094354 -0.000510121 -0.002041229 0.000079639 -0.000788463 -0.002152680 -0.000084933 0.000516730 0.002192287 0.000387715 -0.000161179 0.002816265 0.001751685 0.001764156 0.000378724 -0.000861581 0.000397721 0.001154548 -0.000828537 -0.000332494 -0.001238075 -0.001789449 -0.002179056 0.003090248 -0.000382613 -0.005212274 -0.004515004 0.006485045 0.003061715 -0.000605954 -0.000845333 -0.002075170 0.006517034 -0.000671255 -0.002470536 0.004249831 -0.001289460 -0.003289628 0.011733907 -0.000521313 -0.001743093 -0.014277981 0.068723683 0.008642342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -855.591870017887 -855.592042520441 -0.000172502554 -855.592229058652 -0.000186538211 -855.592222909530 0.000006149123 -855.592230933594 -0.000008024065 -855.592230755747 0.000000177847 -855.592231018250 -0.000000262503 -855.592231026925 -0.000000008675 -855.592231027154 -0.000000000229 -855.592231027226 -0.000000000072 -855.592231027 10 8.509205403112e+02 -4.785098869150e+03 1.680622134633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237346 IEndB= 237346 NGot= 402653184 MDV= 402504571 LenX= 402504571 LenY= 402432306 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811456 -18.768342 -10.036107 -9.924541 -9.911403 -9.906113 -9.892603 -9.891804 -9.886350 -9.883782 -9.883502 -9.882237 -9.881474 -9.881171 -9.880981 -9.880962 -9.880923 -9.880873 -9.880833 -9.875836 -1.016563 -0.936311 -0.753713 -0.727668 -0.719036 -0.706137 -0.692756 -0.676643 -0.653761 -0.626345 -0.604414 -0.594913 -0.564461 -0.535713 -0.516104 -0.511298 -0.508645 -0.503597 -0.501732 -0.499104 -0.448352 -0.426873 -0.425122 -0.418164 -0.412276 -0.402281 -0.399597 -0.386369 -0.377661 -0.376620 -0.370975 -0.366895 -0.362328 -0.360988 -0.347652 -0.344764 -0.338432 -0.332424 -0.329336 -0.316217 -0.315568 -0.308461 -0.303969 -0.298966 -0.295332 -0.287987 -0.283661 -0.280223 -0.277799 -0.274702 -0.273335 -0.271556 -0.270870 -0.268955 -0.266923 -0.266633 -0.244977 -0.232579 -0.225292 -0.055909 -0.023060 0.036576 0.085562 0.088361 0.088841 0.090160 0.093908 0.100004 0.108894 0.110023 0.114044 0.117745 0.124394 0.128973 0.134189 0.136188 0.141692 0.143702 0.148301 0.152363 0.152561 0.155618 0.159093 0.161208 0.162420 0.170594 0.173369 0.176076 0.179488 0.182373 0.183783 0.188579 0.193106 0.196997 0.198780 0.199278 0.203162 0.203657 0.208382 0.210332 0.213731 0.223668 0.226284 0.231288 0.233287 0.238109 0.239444 0.248765 0.251873 0.254023 0.255653 0.268130 0.271110 0.279895 0.282537 0.290173 0.292870 0.305529 0.308953 0.310150 0.311769 0.312968 0.315936 0.321401 0.326229 0.330559 0.336572 0.341971 0.353460 0.357752 0.364307 0.372038 0.373211 0.381272 0.384489 0.387904 0.394040 0.394643 0.398029 0.417403 0.423195 0.434044 0.441040 0.449595 0.459555 0.467387 0.468705 0.478771 0.482295 0.492956 0.500055 0.505699 0.511979 0.517684 0.521519 0.527188 0.539380 0.545398 0.553256 0.558014 0.560534 0.571942 0.576339 0.582715 0.588306 0.625051 0.639998 0.695775 0.720015 0.747080 0.750974 0.802280 0.806821 0.831156 0.840801 0.858482 0.862789 0.877590 0.895098 0.905872 0.927032 0.930977 0.952847 0.961469 0.969630 0.970840 0.983051 0.984873 0.996350 1.003770 1.006637 1.020758 1.026188 1.030500 1.039804 1.059603 1.068306 1.086599 1.091647 1.103437 1.108402 1.116670 1.128334 1.138066 1.142432 1.162796 1.171704 1.174994 1.179552 1.183468 1.188180 1.188689 1.193851 1.199258 1.217656 1.244162 1.259681 1.275622 1.293922 1.335403 1.362136 1.387248 1.399994 1.460513 1.521959 1.579565 1.618299 1.748978 22.381416 22.448645 22.491510 22.531826 22.562403 22.583581 22.601823 22.619346 22.635757 22.650790 22.664002 22.673260 22.683061 22.693974 22.694809 22.698120 22.699286 22.700900 41.457587 41.551586 29.116060 29.116866 15.957012 15.957062 15.957250 15.956820 15.956852 15.957285 15.957779 15.958933 15.958053 15.958092 15.958194 15.958168 15.959430 15.958639 15.957815 15.957365 15.957316 15.957735 2.507817 2.858041 1.399016 1.315049 1.333119 1.373046 1.436828 1.423705 1.414713 1.425593 1.607858 1.509405 1.503995 1.535340 1.509579 1.206120 1.173350 1.241510 1.252030 1.389246 1.317198 1.095476 0.948728 1.205917 1.605655 1.033315 1.235772 1.003424 1.162416 1.206480 1.221815 1.094260 1.213551 1.253669 1.164296 1.410419 1.337672 1.360829 1.238327 1.238854 1.207103 1.326262 1.323620 1.154932 1.205883 1.242825 1.173581 1.221368 2.021942 1.216662 1.303700 1.368545 1.249668 1.076113 1.016049 1.007290 1.568569 2.386472 1.153528 2.242951 1.363855 1.549900 1.142599 0.955095 0.970607 1.008092 0.926100 1.023039 1.045838 1.216979 1.212888 1.117743 1.139046 1.235397 1.121517 1.592125 1.322660 1.053204 1.184560 1.268964 1.001317 1.164628 0.932170 1.422863 1.149772 1.289744 1.278535 1.056324 1.205158 0.861765 1.145866 1.397539 1.196785 1.109927 1.277682 1.178814 1.282495 1.093026 1.225067 1.491114 1.346037 1.252219 1.446489 1.338128 1.222315 1.495085 1.451814 1.638120 1.444156 1.419297 1.299977 1.691537 1.427134 1.761865 1.267920 1.419937 1.723293 1.387727 1.225331 1.101421 1.026670 1.015238 1.210591 1.538221 1.657938 1.635028 1.535839 1.555534 1.745844 1.637481 1.777384 1.757443 1.555381 1.761789 1.962565 1.665666 1.659857 1.586389 1.585589 2.268878 1.874716 2.262190 2.073612 1.791423 1.815854 2.098935 2.208579 2.485901 2.145699 2.383854 1.880329 2.645532 2.555612 2.842235 2.065421 2.422735 2.229315 1.545781 2.202377 1.360389 1.260913 1.336668 1.833001 2.411392 2.302671 2.479572 2.113063 2.587657 2.019921 2.309525 2.296830 2.778727 2.630299 2.830737 3.098505 3.008242 2.936384 2.764549 3.045086 2.537116 2.859661 3.008240 3.099753 3.125074 2.573292 2.808610 3.010301 3.028140 3.105467 2.490335 3.045487 3.071081 2.900560 2.994686 3.063601 2.579049 2.809418 2.576367 2.602234 2.573134 2.688231 2.686028 2.597839 2.634097 2.579356 2.618971 2.587509 2.560134 2.563486 2.584349 2.636809 2.601944 2.580232 2.610653 2.621444 2.773766 2.730396 2.709023 2.781792 2.735198 2.881579 2.887644 2.780157 2.811288 2.856689 2.871164 4.819351 5.149442 57.402950 57.395356 57.416270 57.416788 57.417295 57.416073 57.413763 57.410258 57.405243 57.398475 57.390077 57.384111 57.381937 57.377642 57.386739 57.370593 57.375396 57.379835 105.853881 105.840145 8.509205403112D+02 PT5198.600S 2018-04-24T15:53:22.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13233 0.85940 0.95225 0.87580 1.25538 1.00075 1.20616 0.51412 0.20463 0.41895 1.13244 0.85922 0.97346 0.82476 1.02853 1.30636 1.08147 0.36338 0.45147 0.18836 1.17429 0.81419 0.72376 0.61231 0.86745 0.88187 0.91210 0.05153 0.14669 0.21249 1.17429 0.81419 0.72372 0.61301 0.86724 0.88223 0.91224 0.05243 0.14718 0.21262 1.17429 0.81419 0.72382 0.61188 0.86767 0.88191 0.91162 0.05159 0.14739 0.21206 1.17428 0.81420 0.72329 0.61597 0.86636 0.88223 0.91401 0.04846 0.14503 0.21078 1.17429 0.81419 0.72384 0.61173 0.86767 0.88181 0.91169 0.05136 0.14710 0.21223 1.17427 0.81418 0.72218 0.62620 0.86658 0.88541 0.91456 0.04181 0.14450 0.19521 1.17429 0.81420 0.72394 0.61138 0.86779 0.88184 0.91151 0.05138 0.14740 0.21137 1.17428 0.81417 0.72250 0.64621 0.85334 0.88319 0.92918 0.03659 0.13932 0.23916 1.17429 0.81420 0.72398 0.61122 0.86760 0.88181 0.91166 0.05036 0.14724 0.20995 1.17427 0.81405 0.72352 0.60443 0.88051 0.88120 0.88111 0.00679 0.04502 0.12457 1.17429 0.81420 0.72432 0.61030 0.86773 0.88192 0.91170 0.04767 0.14617 0.20375 1.17430 0.81422 0.72533 0.60492 0.86630 0.88146 0.91179 0.04051 0.14228 0.19911 1.17426 0.81416 0.72412 0.67940 0.88054 0.89945 0.89873 0.15323 0.16215 0.14345 1.17429 0.81427 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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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.419767 -0.209450 -0.396688 -0.399159 -0.396416 -0.394605 -0.395918 -0.384895 -0.395103 -0.437941 -0.392305 -0.135491 -0.382038 -0.360211 -0.529488 -0.360114 0.133234 -0.021542 -0.710388 -0.636022 0.200235 0.198515 0.200643 0.198834 0.199003 0.198394 0.198093 0.203090 0.198920 0.198339 0.212752 0.197783 0.197914 0.198225 0.214086 0.236504 0.197300 0.197030 0.247207 0.194576 0.194402 0.191662 0.191813 0.221550 0.222329 0.196547 0.196432 0.271841 0.213031 0.217770 0.213126 0.366797 0.219546 0.220017 0.00000 -9.90611 -9.89260 -9.89180 -9.88635 -9.88378 -9.88350 -9.88224 -9.88147 -9.88117 -9.88098 -9.88096 -9.88092 -9.88087 -9.88083 -9.87584 -1.01656 -0.93631 -0.75371 -0.72767 -0.71904 -0.70614 -0.69276 -0.67664 -0.65376 -0.62635 -0.60441 -0.59491 -0.56446 -0.53571 -0.51610 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6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13239 0.85935 0.95526 0.89113 1.21115 1.04888 1.17970 0.46004 0.27666 0.40352 1.13254 0.85914 0.97655 0.85263 1.07027 1.24415 1.06120 0.38195 0.44460 0.21233 1.17431 0.81421 0.72338 0.61931 0.85928 0.88058 0.91130 0.05020 0.14844 0.20613 1.17431 0.81421 0.72330 0.62005 0.85936 0.88100 0.91117 0.05072 0.14964 0.20484 1.17431 0.81421 0.72341 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C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.418074 -0.235345 -0.387136 -0.388591 -0.386221 -0.385782 -0.386148 -0.383924 -0.384514 -0.421076 -0.382174 -0.142545 -0.372564 -0.353425 -0.513087 -0.356669 0.140481 -0.024657 -0.696842 -0.594209 0.196239 0.192230 0.196884 0.191839 0.194529 0.192518 0.190046 0.201731 0.194411 0.192514 0.215096 0.186601 0.192201 0.193235 0.199323 0.239244 0.192292 0.191272 0.247236 0.189406 0.188853 0.187227 0.187825 0.219348 0.231103 0.194768 0.194521 0.241467 0.209551 0.214707 0.209681 0.372851 0.217449 0.214303 0.00000 -1.24509897e-01 8.88805333e-02 -5.64265023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3165 0.2259 -1.4342 1.4860 -126.5480 -123.3184 -128.4016 -2.3863 5.4046 2.5949 -0.4587 2.7709 -2.3122 -2.3863 5.4046 2.5949 -153.6355 21.0179 -11.0586 -73.3591 40.0665 -16.5378 -17.9736 -7.5723 11.9726 -12.2840 -29916.7976 -997.0419 -445.3233 -103.2162 -102.9685 5.4185 52.4691 42.6889 -28.9217 -4819.7178 -4940.0154 -245.2288 150.3833 -102.5883 86.4212 0 -855.592231 9.18E-9 3.722E-5 -0.3410178,2.060116,-1.7190982,-1.7741775,4.018157,1.9292558 C01 [X(C18H34O2)] -0.1245099 0.0888805 -0.564265 @ 0.000074859 -0.000121291 0.000077117 0.000047784 -0.000035597 0.000141965 -0.000000101 0.000008197 -0.000000030 -0.000002881 -0.000000688 -0.000000386 -0.000000516 -0.000009487 -0.000002877 0.000001273 -0.000016624 -0.000004724 -0.000002197 0.000004503 0.000001022 -0.000023786 0.000028480 -0.000012332 0.000002636 -0.000005129 -0.000001492 0.000032258 -0.000017657 0.000016037 -0.000003271 0.000001492 0.000001630 -0.000049577 0.000097129 0.000107533 0.000006226 -0.000000490 -0.000002252 0.000000972 0.000000675 0.000002054 0.000056435 -0.000001408 0.000039724 -0.000001601 -0.000000932 -0.000002428 -0.000142815 0.000097584 -0.000316556 -0.000002510 -0.000000246 0.000007392 0.000011188 -0.000005535 0.000004317 -0.000007468 -0.000045714 -0.000011366 0.000002321 0.000004925 -0.000005552 -0.000003036 -0.000002486 0.000012517 -0.000003651 -0.000001471 -0.000011639 0.000005284 -0.000003946 0.000004061 -0.000001066 -0.000000789 -0.000009931 0.000001906 -0.000004965 0.000003364 -0.000001830 0.000003793 0.000011118 0.000003450 0.000001864 -0.000002483 0.000001685 0.000004298 -0.000005712 -0.000001885 0.000001473 0.000011962 -0.000006328 -0.000028545 -0.000003814 0.000006464 -0.000007533 0.000002848 0.000000419 -0.000004919 0.000003204 -0.000000487 -0.000002564 -0.000009439 -0.000006019 0.000004481 -0.000007438 0.000000183 0.000004762 0.000003212 0.000000551 0.000004020 -0.000005411 -0.000000669 0.000002977 0.000011741 0.000016098 -0.000016114 -0.000036536 0.000000097 -0.000003712 -0.000009982 0.000000205 -0.000004873 0.000004244 0.000000843 0.000003798 0.000011268 0.000000873 0.000003941 -0.000005077 -0.000012059 0.000000009 -0.000015570 -0.000010555 0.000000786 -0.000011405 0.000001013 -0.000001679 -0.000009133 0.000001127 -0.000003740 0.000002315 0.000006214 0.000013700 0.000002815 0.000002044 0.000009668 0.000011920 -0.000002882 -0.000009726 0.000003958 0.000001648 0.000008682 -0.000010429 0.000000479 -0.000003077 -0.000029559 -0.000000068 0.000026018 0.000004692 0.000000723 0.000023682 0.000039519 248.19139999999987 AuxInfo=1/0/N:19,20,16,18,14,13,11,9,7,5,3,4,6,8,15,10,12,17,1,2/CRV:2.3,4.3,18.3,20.1/rA:54OO1CCCCCCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s12;s14;s1s2s12;s15;s16;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s19;s19;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000292836 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:19,20,16,18,14,13,11,9,7,5,3,4,6,8,15,10,12,17,1,2/CRV:2.3,4.3,18.3,20.1/rA:54OO1CCCCCCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s12;s14;s1s2s12;s15;s16;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s19;s19;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8505.inp" -scrdir="/scratch/" chk=000292836-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 000292836 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000309 0.000057 0.087070 0.023341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.784147e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.9639732046 268 616 268 79 79 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 54 54 54 1.00e+00 60 F C18H34O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:19,20,16,18,14,13,11,9,7,5,3,4,6,8,15,10,12,17,1,2/CRV:2.3,4.3,18.3,20.1/rA:54OO1CCCCCCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s12;s14;s1s2s12;s15;s16;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s19;s19;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0756475 0.0469079 0.0458152 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= 17766 NPrTT= 87258 LenC2= 11832 LenP2D= 36138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.07D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 239 239 240 240 241 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -855.012031895703 -855.104063775024 -0.092031879321 -855.419834619102 -0.315770844079 -853.682882766317 1.736951852785 -855.383080126236 -1.700197359919 -855.590907096836 -0.207826970600 -855.590889621307 0.000017475529 -855.591910879010 -0.001021257703 -855.591934743605 -0.000023864595 -855.592235545708 -0.000300802103 -855.592231778026 0.000003767681 -855.592237068295 -0.000005290269 -855.592236907698 0.000000160598 -855.592237154987 -0.000000247290 -855.592237163863 -0.000000008876 -855.592237164083 -0.000000000220 -855.592237164100 -0.000000000017 -855.592237164 17 8.509206588038e+02 -4.785099120209e+03 1.680622251037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237802 IEndB= 237802 NGot= 402653184 MDV= 402504115 LenX= 402504115 LenY= 402431850 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652372 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= 550000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.19D+02 6.92D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 3.04D+01 2.35D+00. 162 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.09D-01 4.02D-02. 159 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.35D-05 6.08D-04. 62 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.32D-09 5.44D-06. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.72D-13 6.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 710 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.294 3.726 195.710 -2.208 2.512 166.390 281.880 0.174 337.261 -9.590 4.777 312.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4508.300S 2018-04-24T16:12:21.000+02:00 -18.81146 -18.76834 -10.03611 -9.92454 -9.91140 -9.90611 -9.89260 -9.89180 -9.88635 -9.88378 -9.88350 -9.88223 -9.88147 -9.88117 -9.88098 -9.88096 -9.88092 -9.88087 -9.88083 -9.87583 -1.01656 -0.93631 -0.75371 -0.72767 -0.71904 -0.70614 -0.69276 -0.67664 -0.65376 -0.62634 -0.60442 -0.59491 -0.56446 -0.53571 -0.51610 -0.51130 -0.50864 -0.50360 -0.50173 -0.49910 -0.44835 -0.42687 -0.42512 -0.41816 -0.41228 -0.40228 -0.39960 -0.38637 -0.37766 -0.37662 -0.37098 -0.36689 -0.36233 -0.36099 -0.34765 -0.34476 -0.33843 -0.33242 -0.32934 -0.31622 -0.31557 -0.30846 -0.30397 -0.29896 -0.29533 -0.28799 -0.28366 -0.28022 -0.27780 -0.27470 -0.27333 -0.27156 -0.27087 -0.26895 -0.26692 -0.26663 -0.24498 -0.23258 -0.22529 -0.05591 -0.02306 0.03658 0.08557 0.08836 0.08884 0.09016 0.09391 0.10000 0.10889 0.11002 0.11405 0.11775 0.12440 0.12897 0.13419 0.13619 0.14169 0.14370 0.14830 0.15236 0.15256 0.15562 0.15909 0.16121 0.16242 0.17060 0.17337 0.17608 0.17949 0.18238 0.18379 0.18858 0.19311 0.19700 0.19878 0.19928 0.20316 0.20366 0.20838 0.21033 0.21373 0.22367 0.22628 0.23129 0.23329 0.23811 0.23945 0.24877 0.25187 0.25403 0.25565 0.26813 0.27111 0.27989 0.28254 0.29017 0.29288 0.30553 0.30896 0.31015 0.31177 0.31297 0.31594 0.32140 0.32624 0.33056 0.33658 0.34198 0.35347 0.35776 0.36431 0.37204 0.37322 0.38128 0.38449 0.38791 0.39405 0.39465 0.39803 0.41740 0.42320 0.43404 0.44104 0.44961 0.45956 0.46739 0.46871 0.47878 0.48230 0.49296 0.50006 0.50570 0.51198 0.51769 0.52153 0.52719 0.53938 0.54540 0.55326 0.55801 0.56054 0.57194 0.57634 0.58271 0.58831 0.62505 0.64000 0.69578 0.72002 0.74708 0.75098 0.80228 0.80683 0.83116 0.84080 0.85848 0.86279 0.87759 0.89510 0.90588 0.92703 0.93098 0.95285 0.96147 0.96963 0.97084 0.98305 0.98488 0.99635 1.00377 1.00664 1.02076 1.02619 1.03050 1.03980 1.05960 1.06831 1.08660 1.09165 1.10344 1.10840 1.11667 1.12834 1.13807 1.14243 1.16280 1.17171 1.17500 1.17956 1.18347 1.18818 1.18869 1.19385 1.19926 1.21766 1.24417 1.25968 1.27562 1.29392 1.33541 1.36214 1.38725 1.40000 1.46052 1.52196 1.57956 1.61830 1.74898 22.38142 22.44864 22.49151 22.53183 22.56241 22.58358 22.60182 22.61935 22.63576 22.65079 22.66400 22.67326 22.68306 22.69398 22.69481 22.69812 22.69929 22.70090 41.45759 41.55159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.418101 -0.235356 -0.387131 -0.388572 -0.386216 -0.385798 -0.386144 -0.383940 -0.384514 -0.420995 -0.382177 -0.142490 -0.372561 -0.353450 -0.513072 -0.356622 0.140495 -0.024696 -0.696859 -0.594186 0.196240 0.192223 0.196877 0.191839 0.194524 0.192520 0.190046 0.201736 0.194412 0.192510 0.215089 0.186599 0.192204 0.193232 0.199300 0.239217 0.192296 0.191271 0.247212 0.189404 0.188856 0.187229 0.187833 0.219343 0.231098 0.194757 0.194515 0.241469 0.209550 0.214706 0.209685 0.372852 0.217443 0.214299 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.045249 -0.235356 0.001332 0.000144 0.000828 0.005984 0.000778 0.017748 0.000922 0.017522 0.001389 0.104722 0.005700 0.021611 -0.062631 0.032649 0.140495 0.216773 -0.062918 -0.162443 0.00000 1.25652033e-01 -6.24100264e-02 -5.67532830e-01 2.47293550e+02 3.72607390e+00 1.95710488e+02 -2.20769187e+00 2.51236522e+00 1.66390321e+02 -7.8607 -0.8311 -0.0018 -0.0004 0.0013 4.9810 14.2552 20.8685 29.1232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9694 20.6887 29.0090 32.8404 39.3028 45.1883 56.3333 64.9420 69.9644 81.5355 85.7432 97.9377 105.5737 113.9354 129.8599 138.4466 140.2356 151.5700 156.5718 158.4868 198.6650 225.8574 232.0685 248.5027 271.9380 304.6643 327.8850 379.1501 394.4080 429.2368 460.2832 482.1835 503.0138 514.3368 584.6267 591.4721 659.0017 719.6650 720.5661 722.2595 726.4250 734.4069 745.9423 764.6282 786.7375 813.5984 850.1633 876.1751 889.0390 893.0171 915.7891 946.6888 952.4344 977.9416 980.0096 992.5982 999.5940 1005.8037 1007.9775 1026.5185 1031.6571 1034.9769 1047.9600 1054.5883 1065.1398 1076.0708 1080.0451 1082.3525 1082.8949 1091.1365 1123.8930 1127.6141 1143.7754 1180.1431 1190.1534 1200.6441 1210.1491 1223.0973 1228.1825 1233.1076 1243.5361 1250.8620 1256.1862 1268.3312 1277.5488 1278.8562 1283.8647 1284.6113 1291.9480 1293.3825 1297.5184 1297.7032 1298.5802 1301.9198 1318.2733 1331.1148 1343.6168 1353.8096 1356.1743 1358.4134 1360.1477 1361.3044 1367.9466 1389.9166 1429.9326 1453.5837 1458.1036 1459.3157 1459.7759 1461.8536 1462.8044 1464.4732 1466.1821 1470.1980 1474.8433 1477.6866 1479.4575 1483.6876 1487.0612 1488.7514 1657.8504 1659.8457 2948.2486 2948.3173 2949.5425 2950.0188 2951.2557 2951.9629 2954.0871 2957.3626 2961.0423 2964.4180 2967.9559 2971.3485 2972.8043 2980.9397 2981.3331 2983.2244 2986.5106 2991.0897 2996.9125 3003.7009 3011.5444 3015.4325 3021.2021 3029.4561 3036.8203 3038.6958 3042.6624 3055.3537 3067.9977 3069.5684 3082.9520 3097.9689 3193.6776 3503.3684 4.4925 4.5655 8.5080 3.7498 1.6866 4.0175 2.6969 2.2872 2.6376 2.4708 2.4622 2.1875 2.9340 2.1337 2.1953 2.6213 2.2392 3.4627 2.0203 2.0295 3.1494 3.0474 1.1317 3.2951 3.8075 3.3131 3.2368 2.6458 3.3730 2.6894 2.9967 3.0205 2.9483 3.0966 2.8360 1.3420 1.5775 1.1362 1.0886 1.1615 1.2597 1.4360 1.4277 1.4294 1.6719 1.4676 1.3622 2.0249 1.8899 1.4010 1.3914 1.3384 1.2586 4.5502 4.6282 1.3598 1.6745 2.0651 2.3418 1.5870 2.7931 1.6609 2.4037 1.8919 2.5822 2.4822 2.0841 2.2455 2.1859 2.7366 2.4764 1.8115 2.4259 1.8693 1.2741 1.5224 1.3108 1.4183 1.3596 1.3224 1.4376 1.4057 1.3139 1.2795 1.2200 1.0626 1.2147 1.0333 1.0636 1.1565 1.2116 1.1090 1.1229 1.2876 1.3430 1.3694 1.4333 1.5195 1.7116 1.6545 1.6108 1.6079 1.7077 1.2185 1.1874 1.0820 1.0953 1.0753 1.0762 1.0718 1.0734 1.0642 1.0818 1.0860 1.0866 1.0424 1.0889 1.0925 1.0947 1.0944 8.1112 4.6656 1.0587 1.0587 1.0591 1.0591 1.0596 1.0596 1.0598 1.0598 1.0595 1.0589 1.0584 1.0368 1.0610 1.0874 1.0756 1.0949 1.0966 1.0980 1.0996 1.1013 1.1007 1.0886 1.1030 1.1043 1.1042 1.1001 1.1043 1.1010 1.1006 1.0993 1.0613 1.0930 1.1142 1.0638 0.0004 0.0012 0.0042 0.0024 0.0015 0.0048 0.0050 0.0057 0.0076 0.0097 0.0107 0.0124 0.0193 0.0163 0.0218 0.0296 0.0259 0.0469 0.0292 0.0300 0.0732 0.0916 0.0359 0.1199 0.1659 0.1812 0.2050 0.2241 0.3091 0.2919 0.3741 0.4138 0.4395 0.4827 0.5711 0.2766 0.4036 0.3467 0.3330 0.3570 0.3917 0.4563 0.4680 0.4924 0.6097 0.5724 0.5801 0.9159 0.8801 0.6583 0.6875 0.7067 0.6727 2.5639 2.6189 0.7894 0.9858 1.2309 1.4019 0.9853 1.7515 1.0482 1.5553 1.2397 1.7260 1.6934 1.4324 1.5499 1.5102 1.9197 1.8430 1.3571 1.8698 1.5339 1.0633 1.2930 1.1310 1.2501 1.2083 1.1847 1.3098 1.2959 1.2216 1.2127 1.1732 1.0239 1.1797 1.0047 1.0460 1.1399 1.2018 1.1003 1.1156 1.2859 1.3751 1.4296 1.5246 1.6409 1.8547 1.7988 1.7558 1.7555 1.8828 1.3870 1.4304 1.3469 1.3721 1.3492 1.3512 1.3496 1.3532 1.3448 1.3702 1.3831 1.3926 1.3411 1.4043 1.4170 1.4263 1.4291 13.1349 7.5735 5.4217 5.4222 5.4285 5.4306 5.4374 5.4400 5.4492 5.4613 5.4734 5.4824 5.4930 5.3931 5.5248 5.6930 5.6325 5.7410 5.7625 5.7878 5.8187 5.8540 5.8815 5.8318 5.9318 5.9711 5.9998 5.9850 6.0234 6.0556 6.1038 6.1025 5.9430 6.1804 6.6958 7.6931 0.0760 0.1150 1.7239 0.0978 0.0298 0.0221 0.1191 0.1356 0.1249 0.0631 0.1091 0.0661 0.0666 0.0198 0.0382 0.0209 0.0387 0.1274 0.0066 0.0183 0.0100 0.5380 0.0041 0.6899 1.4912 1.2318 1.3875 0.9022 2.9763 1.0072 3.3132 11.9136 3.2178 22.1527 12.1782 38.9701 110.6286 20.1633 7.7671 6.4560 2.1835 3.8166 4.3386 0.9679 1.6103 0.5507 0.2486 4.4439 5.8164 2.4197 2.9237 79.1190 0.7184 10.4176 6.0930 5.2712 36.2889 9.6249 33.3350 3.7766 165.1646 4.9637 17.7109 62.7075 0.8895 0.1268 0.0684 0.3898 0.0026 4.0828 18.2791 8.1449 9.3875 1.3238 19.7238 5.6627 4.8870 2.1528 4.6645 0.6081 2.7010 3.9815 1.9239 1.9912 0.2062 0.1706 1.0694 0.2431 0.4956 0.5129 0.6539 0.0279 0.3493 1.7696 0.9946 0.3656 0.0785 1.2381 0.0256 0.1434 0.0151 0.3717 26.0091 11.1972 4.1211 8.3664 9.9896 0.1806 0.8263 0.2018 0.5164 0.1267 0.6350 1.3736 1.2198 12.2832 1.7810 1.8883 4.8178 41.5239 170.4124 13.2492 0.0017 0.0447 0.0034 0.1830 0.0606 1.7917 0.3456 6.1524 0.3564 170.2740 211.2895 36.2796 23.0515 4.8242 22.8288 4.2743 3.0105 2.5835 1.7785 0.9726 2.9539 13.5295 2.0818 12.4762 1.1734 17.5518 303.0825 84.9589 98.6890 56.0148 15.1799 5.9830 24.9140 20.6542 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 0.02 -0.12 0.13 -0.02 -0.04 -0.01 -0.03 0.17 -0.01 -0.03 0.17 -0.01 -0.02 0.15 -0.01 -0.03 0.15 -0.02 -0.01 0.12 -0.02 -0.02 0.11 -0.01 0.00 0.08 -0.02 -0.01 0.06 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.01 0.01 -0.03 -0.03 0.02 -0.08 -0.04 0.03 -0.10 -0.02 0.03 -0.15 0.06 0.00 -0.06 0.02 0.02 -0.11 -0.03 0.03 -0.20 0.00 0.02 -0.11 -0.02 -0.03 0.17 0.00 -0.02 0.18 -0.01 -0.03 0.18 -0.02 -0.04 0.18 -0.03 -0.02 0.16 0.01 -0.03 0.16 -0.03 -0.03 0.16 0.01 -0.03 0.15 -0.04 -0.02 0.13 0.01 -0.01 0.13 0.02 -0.02 0.12 -0.05 -0.03 0.12 0.02 -0.01 0.08 -0.04 0.00 0.08 -0.06 0.00 0.07 0.04 -0.03 0.06 -0.06 0.00 0.03 0.01 0.01 0.03 -0.08 0.02 -0.03 -0.05 0.01 -0.03 0.03 0.02 -0.03 0.01 0.02 -0.08 -0.07 0.01 -0.08 -0.11 0.04 -0.08 -0.05 0.04 -0.17 -0.05 0.02 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