Gaussian 09 GINC-KIMIK2022 CBGUSER 000223051 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2329999999998 0 1 AuxInfo=1/0/N:15,11,26,25,23,24,10,19,21,18,13,14,5,12,6,8,9,22,20,16,17,7,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:54OOOOCCCC3C3CCC3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s5;s7;s8;s9;s10;s1s13;s2s14s16;s12;s12;s3s18;s19;s4s20s21;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s18;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8272.inp" -scrdir="/scratch/" chk=000223051.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223051 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 16 16 12 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 R55 R56 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 18 18 19 19 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 16 23 17 24 20 25 22 26 6 7 11 27 8 10 28 9 12 29 9 13 14 15 30 31 32 33 34 18 19 16 35 17 36 37 38 39 17 20 40 21 41 22 22 42 43 44 45 46 47 48 49 50 51 52 53 54 1.3789 1.4476 1.3787 1.4481 1.3766 1.4493 1.3884 1.4472 1.5691 1.5708 1.522 1.1177 1.5138 1.5391 1.1153 1.5099 1.5072 1.1196 1.4018 1.3994 1.3985 1.5268 1.1091 1.1074 1.0963 1.099 1.0971 1.4037 1.3992 1.394 1.0846 1.3936 1.0858 1.0954 1.0991 1.0955 1.4318 1.4001 1.0893 1.3998 1.0899 1.4216 1.395 1.0868 1.098 1.0934 1.0934 1.0935 1.0935 1.0978 1.0953 1.095 1.0954 1.0938 1.0938 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 20 22 6 6 6 7 7 11 5 5 5 8 8 10 5 5 5 9 9 12 6 6 9 7 7 8 6 6 6 15 15 30 5 5 5 32 32 33 7 7 18 8 8 16 9 9 17 10 10 10 37 37 38 1 1 13 2 2 14 12 12 20 12 12 21 3 3 18 19 19 22 4 4 20 1 1 1 43 43 44 2 2 2 46 46 47 3 3 3 49 49 50 4 4 4 52 52 53 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 7 11 27 11 27 27 8 10 28 10 28 28 9 12 29 12 29 29 9 13 13 8 14 14 15 30 31 30 31 31 32 33 34 33 34 34 18 19 19 16 35 35 17 36 36 37 38 39 38 39 39 13 17 17 14 16 16 20 40 40 21 41 41 18 22 22 22 42 42 20 21 21 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 117.0154 116.9066 118.1097 117.1839 106.3388 115.7838 106.7703 111.3842 108.127 108.1215 103.567 115.8011 108.3974 110.565 109.6827 108.6489 104.007 111.2688 109.4205 114.4771 107.8402 109.5981 111.9035 127.0866 121.0097 111.2255 127.3301 121.4383 112.5768 109.3393 109.8946 109.2235 110.3121 105.2262 112.3218 111.1173 110.8633 107.018 107.4777 107.8235 119.2205 121.1908 119.5796 118.1985 120.1887 121.6128 118.082 119.9924 121.9241 111.7188 111.3882 111.1456 107.3823 107.4991 107.4886 126.3336 112.9802 120.6861 126.3261 113.09 120.5834 120.196 121.2357 118.5682 120.7484 119.807 119.4437 112.5429 127.6445 119.8125 120.0099 119.1126 120.8775 115.3503 124.996 119.6534 101.4618 110.4969 110.4891 110.9592 110.9717 111.9968 110.4813 110.4707 101.4796 111.9136 111.0352 111.0059 110.0284 110.0507 101.8883 110.947 111.7799 111.7989 110.3966 110.4578 101.6837 111.8878 110.9816 110.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 16 16 16 24 24 17 17 17 25 25 20 20 20 26 26 22 22 22 7 7 7 11 11 11 27 27 27 6 6 6 11 11 11 27 27 27 6 6 6 7 7 7 27 27 27 5 5 10 10 28 28 5 5 5 8 8 8 28 28 28 5 5 12 12 29 29 5 5 9 9 29 29 6 6 13 13 6 6 9 9 7 7 8 8 6 6 6 30 30 30 31 31 31 7 7 19 19 7 7 18 18 8 8 35 35 9 9 36 36 1 1 13 13 12 12 40 40 12 12 41 41 3 3 18 18 19 19 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 23 23 23 17 17 24 24 24 20 20 25 25 25 22 22 26 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 13 17 43 44 45 14 16 46 47 48 18 22 49 50 51 20 21 52 53 54 8 10 28 8 10 28 8 10 28 9 12 29 9 12 29 9 12 29 32 33 34 32 33 34 32 33 34 9 13 9 13 9 13 15 30 31 15 30 31 15 30 31 8 14 8 14 8 14 18 19 18 19 18 19 7 14 7 14 16 35 16 35 17 36 17 36 37 38 39 37 38 39 37 38 39 20 40 20 40 21 41 21 41 1 17 1 17 2 16 2 16 2 14 2 14 3 22 3 22 22 42 22 42 4 21 4 21 4 20 4 20 0.577 -179.563 179.8009 62.0618 -62.4489 -0.9139 179.3303 62.3651 -62.0147 -179.8057 179.4309 -0.6971 61.4402 -61.115 -179.8533 178.2048 -2.0018 62.9263 -61.3517 -179.2343 16.2857 -104.9143 132.7349 140.5902 19.3902 -102.9605 -98.9893 139.8107 17.4599 -16.64 -140.3742 98.3682 -143.6238 92.642 -28.6156 97.7126 -26.0216 -147.2792 -64.934 54.9157 174.806 56.7127 176.5623 -63.5474 175.3796 -64.7708 55.1195 -10.1453 169.6524 114.518 -65.6843 -125.6848 54.1129 -85.04 153.3705 38.3457 157.5943 36.0048 -79.02 37.1775 -84.412 160.5632 10.9031 -169.9973 132.5271 -48.3733 -105.2189 73.8807 -99.8826 79.0159 142.5633 -38.5382 21.2711 -159.8304 -0.4874 -179.6483 179.7009 0.54 179.8143 -0.2388 -0.4047 179.5422 -179.2953 1.1358 -0.279 -179.8479 -63.0722 57.0182 176.8549 58.583 178.6735 -61.4898 173.775 -66.1346 53.7021 179.0212 -0.8758 0.1046 -179.7923 -179.0879 1.2632 -0.1933 -179.8422 179.8854 0.0353 -0.0607 -179.9108 -179.8306 -0.0915 -0.2704 179.4686 0.1169 -179.6545 179.9858 0.2144 179.8929 0.0097 -0.2074 179.9094 0.1659 -179.8239 179.816 -0.1738 -0.0962 -179.9015 179.7676 -0.0377 -179.8344 -0.0492 0.1553 179.9404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 324 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= 22578 NPrTT= 114156 LenC2= 18760 LenP2D= 56991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.69D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00194 0.00284 0.00335 0.00488 0.00498 0.00551 0.01019 0.01049 0.01062 0.01070 0.01247 0.01527 0.01551 0.01688 0.01877 0.01951 0.01965 0.01977 0.01986 0.01997 0.02039 0.02048 0.02092 0.02095 0.02121 0.02128 0.02133 0.02145 0.02158 0.02321 0.02878 0.03334 0.03601 0.04133 0.04651 0.04844 0.04892 0.05188 0.05408 0.05454 0.05578 0.05687 0.05777 0.06310 0.06549 0.08521 0.09899 0.09910 0.09984 0.10000 0.10163 0.10593 0.10597 0.10604 0.10749 0.12390 0.13264 0.14918 0.15564 0.15762 0.15893 0.15931 0.15944 0.15954 0.15976 0.15986 0.15999 0.16000 0.16000 0.16001 0.16001 0.16005 0.16013 0.16015 0.16027 0.16058 0.16131 0.16236 0.16480 0.17003 0.17337 0.17987 0.20479 0.21916 0.22431 0.23015 0.23591 0.23938 0.24131 0.24469 0.24707 0.24864 0.24992 0.25003 0.25022 0.25258 0.25731 0.26544 0.27109 0.28696 0.29402 0.29525 0.29612 0.30463 0.31476 0.31640 0.31911 0.32033 0.32388 0.32643 0.32920 0.32967 0.33657 0.33891 0.33908 0.33936 0.33996 0.34038 0.34109 0.34185 0.34229 0.34255 0.34342 0.34378 0.34407 0.34416 0.34426 0.34433 0.34622 0.34789 0.34861 0.34953 0.35300 0.35442 0.35676 0.38335 0.38521 0.38647 0.38879 0.39798 0.41728 0.42201 0.42486 0.43328 0.44763 0.44828 0.45288 0.46069 0.46141 0.46322 0.47815 0.48952 0.49488 0.51318 0.63157 RFO step: Lambda=-4.19972420D-07. 1 2 3 0.00137417 0.00000266 0.00000000 0.00000125 0.00000013 0.00000013 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 R54 R55 R56 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 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2.95302 2.09744 2.88729 2.87905 2.10163 2.66076 2.66999 2.66798 2.92014 2.09349 2.09479 2.08961 2.08901 2.08984 2.67528 2.67714 2.67105 2.06895 2.66936 2.06763 2.09190 2.08463 2.09006 2.71354 2.66677 2.07123 2.66672 2.07101 2.69967 2.67550 2.06816 2.07874 2.09434 2.09437 2.09397 2.09369 2.07871 2.08229 2.09334 2.08039 2.09246 2.09302 2.07893 2.04178 2.03948 2.05778 2.04802 1.83165 2.05905 1.85295 1.97448 1.84519 1.88605 1.76702 2.02660 1.92033 1.93464 1.94373 1.87166 1.77570 1.98543 1.88779 2.02598 1.90297 1.88038 1.94216 2.23874 2.10095 1.93222 2.24285 2.10765 1.99816 1.88288 1.91446 1.89238 1.92481 1.84417 1.95170 1.94965 1.91772 1.88569 1.87726 1.87887 2.10843 2.11675 2.05760 2.08739 2.09714 2.09863 2.08517 2.09104 2.10687 1.93017 1.95754 1.93624 1.87753 1.87872 1.88058 2.17765 2.01304 2.09249 2.17625 2.01425 2.09268 2.13205 2.10741 2.04372 2.11112 2.08651 2.08540 2.03330 2.16599 2.08112 2.10675 2.08069 2.09562 2.03925 2.16614 2.07756 1.83325 1.94560 1.94602 1.91410 1.91413 1.90937 1.94559 1.94496 1.83301 1.90822 1.91556 1.91525 1.93934 1.92708 1.82902 1.91862 1.93258 1.91558 1.94115 1.94567 1.83420 1.91225 1.91463 1.91450 0.01232 -3.13341 3.13548 1.06378 -1.07575 -0.01096 3.13507 1.06963 -1.06764 -3.14025 2.29420 -0.92825 1.11204 -1.02160 -3.08316 -3.08568 0.03180 1.04333 -1.09647 3.11392 0.53029 -1.56588 2.58794 2.74726 0.65109 -1.47827 -1.41884 2.76817 0.63880 -0.52090 -2.71297 1.48191 -2.78876 1.30236 -0.78594 1.43377 -0.75830 -2.84660 -1.00769 1.10821 -3.09099 1.13882 -3.02847 -0.94448 -3.10767 -0.99178 1.09221 -0.35047 2.84734 1.80981 -1.27556 -2.39106 0.80675 -1.51388 2.66114 0.66046 2.76613 0.65797 -1.34271 0.64101 -1.46715 2.81536 0.31664 -2.85823 2.48162 -0.69325 -1.67493 1.43339 -1.87584 1.23459 2.35522 -0.81754 0.21666 -2.95610 0.02222 -3.08907 3.11266 0.00137 3.08732 -0.06157 0.00645 3.14074 -3.11296 0.04370 -0.00759 -3.13411 -1.02085 1.07502 -3.10420 1.08205 -3.10526 -1.00130 3.09349 -1.09383 1.01013 3.11733 -0.03052 0.00587 3.14121 -3.12024 0.04061 -0.00894 -3.13128 3.12931 -0.00797 -0.00497 3.14093 -3.13100 0.00598 -0.00461 3.13236 0.00149 -3.13590 3.13916 0.00177 3.07355 0.00867 -0.06201 -3.12688 -0.00266 -3.12743 3.11969 -0.00508 0.03999 -3.07877 3.09865 -0.02011 -3.09967 0.01731 0.02495 -3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000031 0.007672 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.809014e-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 R54 R55 R56 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 18 18 19 19 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 16 23 17 24 20 25 22 26 6 7 11 27 8 10 28 9 12 29 9 13 14 15 30 31 32 33 34 18 19 16 35 17 36 37 38 39 17 20 40 21 41 22 22 42 43 44 45 46 47 48 49 50 51 52 53 54 1.4032 1.4619 1.4029 1.4631 1.4076 1.4772 1.409 1.4643 1.5774 1.5787 1.5374 1.1106 1.5281 1.5627 1.1099 1.5279 1.5235 1.1121 1.408 1.4129 1.4118 1.5453 1.1078 1.1085 1.1058 1.1055 1.1059 1.4158 1.4166 1.4135 1.0949 1.4126 1.0941 1.107 1.1031 1.106 1.4359 1.4111 1.096 1.4112 1.0959 1.4287 1.4158 1.0944 1.1 1.1083 1.1083 1.1081 1.1079 1.1 1.1019 1.1078 1.1009 1.1073 1.1076 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 16 17 20 22 6 6 6 7 7 11 5 5 5 8 8 10 5 5 5 9 9 12 6 6 9 7 7 8 6 6 6 15 15 30 5 5 5 32 32 33 7 7 18 8 8 16 9 9 17 10 10 10 37 37 38 1 1 13 2 2 14 12 12 20 12 12 21 3 3 18 19 19 22 4 4 20 1 1 1 43 43 44 2 2 2 46 46 47 3 3 3 49 49 50 4 4 4 52 52 53 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 7 11 27 11 27 27 8 10 28 10 28 28 9 12 29 12 29 29 9 13 13 8 14 14 15 30 31 30 31 31 32 33 34 33 34 34 18 19 19 16 35 35 17 36 36 37 38 39 38 39 39 13 17 17 14 16 16 20 40 40 21 41 41 18 22 22 22 42 42 20 21 21 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 116.989 116.8567 117.8793 117.3361 104.9501 117.9714 106.1649 113.1283 105.7292 108.0584 101.2414 116.1302 110.0225 110.8401 111.3737 107.231 101.741 113.7687 108.1575 116.0723 109.0328 107.7369 111.2783 128.271 120.3736 110.707 128.5067 120.7594 114.4862 107.8739 109.6959 108.4289 110.2827 105.6626 111.828 111.7054 109.8757 108.0429 107.5551 107.6532 120.8056 121.2855 117.8863 119.6019 120.1591 120.2377 119.4736 119.8098 120.7109 110.5886 112.1568 110.9394 107.5763 107.6426 107.751 124.7692 115.3416 119.8888 124.6882 115.4112 119.9001 122.1585 120.7387 117.1018 120.9623 119.5492 119.4791 116.5099 124.0833 119.2441 120.708 119.2091 120.0755 116.8435 124.1125 119.0298 105.0372 111.4727 111.498 109.6714 109.6723 109.3993 111.4727 111.4373 105.0248 109.3325 109.7546 109.7367 111.1145 110.4154 104.7837 109.9329 110.7317 109.758 111.2141 111.4768 105.0928 109.5662 109.7052 109.6927 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 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 23 23 16 16 16 24 24 17 17 17 25 25 20 20 20 26 26 22 22 22 7 7 7 11 11 11 27 27 27 6 6 6 11 11 11 27 27 27 6 6 6 7 7 7 27 27 27 5 5 10 10 28 28 5 5 5 8 8 8 28 28 28 5 5 12 12 29 29 5 5 9 9 29 29 6 6 13 13 6 6 9 9 7 7 8 8 6 6 6 30 30 30 31 31 31 7 7 19 19 7 7 18 18 8 8 35 35 9 9 36 36 1 1 13 13 12 12 40 40 12 12 41 41 3 3 18 18 19 19 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 16 23 23 23 17 17 24 24 24 20 20 25 25 25 22 22 26 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 13 17 43 44 45 14 16 46 47 48 18 22 49 50 51 20 21 52 53 54 8 10 28 8 10 28 8 10 28 9 12 29 9 12 29 9 12 29 32 33 34 32 33 34 32 33 34 9 13 9 13 9 13 15 30 31 15 30 31 15 30 31 8 14 8 14 8 14 18 19 18 19 18 19 7 14 7 14 16 35 16 35 17 36 17 36 37 38 39 37 38 39 37 38 39 20 40 20 40 21 41 21 41 1 17 1 17 2 16 2 16 2 14 2 14 3 22 3 22 22 42 22 42 4 21 4 21 4 20 4 0.7334 -179.5125 179.632 60.9315 -61.6531 -0.6275 179.6278 61.2832 -61.1715 -179.9242 131.2594 -53.4245 63.9871 -58.2672 -176.3846 -176.7493 1.8668 59.7634 -62.836 178.4027 30.3796 -89.7205 148.2784 157.4023 37.3022 -84.6989 -81.3075 158.5925 36.5914 -29.8388 -155.4325 84.9135 -159.7753 74.631 -45.023 82.1588 -43.4348 -163.0888 -57.7497 63.4853 -177.1099 65.238 -173.527 -54.1222 -178.062 -56.827 62.5777 -20.0796 163.1474 103.7083 -73.0647 -136.9938 46.2332 -86.6707 152.5416 37.9132 158.5533 37.7657 -76.8627 36.7943 -83.9934 161.3782 18.1349 -163.7674 142.1898 -39.7125 -95.9691 82.1286 -107.5102 70.7239 134.9074 -46.8585 12.3819 -169.384 1.2784 -176.9894 178.3422 0.0744 176.8836 -3.5299 0.3693 179.9557 -178.3605 2.4991 -0.4312 -179.5716 -58.456 61.6279 -177.8223 62.0244 -177.8917 -57.3419 177.2715 -62.6446 57.9052 178.6402 -1.7368 0.3476 179.9705 -178.8102 2.3105 -0.5263 -179.4055 179.2923 -0.4514 -0.2938 179.9625 -179.3905 0.3435 -0.258 179.4759 0.0867 -179.6711 179.8537 0.0959 176.056 0.5015 -3.5799 -179.1345 -0.1509 -179.1633 178.7292 -0.2832 2.3244 -176.3652 177.5205 -1.1691 -177.5818 1.006 1.422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2329999999998 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:15,11,26,25,23,24,10,19,21,18,13,14,5,12,6,8,9,22,20,16,17,7,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:54OOOOCCCC3C3CCC3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s5;s7;s8;s9;s10;s1s13;s2s14s16;s12;s12;s3s18;s19;s4s20s21;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s18;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2741584 0.1110577 0.0867984 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= 303 303 303 303 303 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 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 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 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= 22578 NPrTT= 114156 LenC2= 18683 LenP2D= 56522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.80D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 300 300 300 301 301 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1154.00103801662 -1154.11351620349 -0.112478186868 -1154.34163009143 -0.228113887942 -1153.53846503684 0.803165054597 -1154.35294942788 -0.814484391040 -1154.44611106002 -0.093161632149 -1154.44655829150 -0.000447231472 -1154.44677212331 -0.000213831814 -1154.44678473175 -0.000012608445 -1154.44678778943 -0.000003057672 -1154.44677924320 0.000008546225 -1154.44678862970 -0.000009386494 -1154.44678811778 0.000000511912 -1154.44678871203 -0.000000594246 -1154.44678871644 -0.000000004409 -1154.44678871683 -0.000000000388 -1154.44678871699 -0.000000000165 -1154.44678871693 0.000000000058 -1154.44678872 18 1.150013066959e+03 -7.406901496492e+03 2.745393046743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. -5.44014039e-01 2.71578450e-01 8.41722915e-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 8 8 6 6 6 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 0.004863288 0.006125673 0.000930125 0.004732386 0.006200097 0.000744102 -0.002422768 -0.001679130 -0.004873774 -0.005330224 0.005524847 0.006654167 0.000317239 0.001017996 0.005331610 0.001876829 0.002722846 0.005725226 0.003180274 -0.001310930 -0.003746801 -0.011501874 -0.001337739 0.000871629 0.000522438 -0.010329064 0.003202461 0.005451621 -0.000859724 -0.003022660 -0.004831034 -0.007112756 0.001373086 0.004156763 -0.002883070 -0.012825211 0.002714494 -0.002135561 0.000805437 -0.002256486 0.002720596 -0.003070798 -0.000416544 -0.006601634 -0.002764169 -0.005761955 0.006651008 -0.004501669 0.007188938 -0.005210633 0.004379536 0.004551830 0.002368423 0.007582958 0.004543653 0.001741193 0.008122752 0.012434445 -0.005830721 -0.002658335 0.004105885 0.001054281 0.005877332 -0.002531642 -0.005367827 -0.011569100 0.002653908 0.014442030 -0.002142569 0.012277262 0.005730475 0.004609175 -0.009573829 -0.003830367 -0.013840428 -0.010155338 -0.000439299 -0.007982044 0.002279744 0.002186685 -0.006015468 0.002582752 -0.001700939 -0.003486037 -0.003739585 -0.001026013 0.005064161 -0.000741706 -0.000289382 0.000946528 0.000428846 0.000420360 0.000219579 0.002628872 0.000642445 -0.005290005 -0.004302463 -0.002494103 0.000665759 -0.005487368 0.001075671 -0.000822800 0.005278891 -0.003120368 0.003577842 -0.003611172 0.003926000 -0.002188521 0.002658697 0.000728574 0.006801390 0.000169495 -0.002451619 0.000697205 0.003799739 -0.004954151 -0.003724537 -0.000446383 -0.000850033 -0.003321080 0.003154150 0.000485070 0.001536571 -0.001531559 0.002657833 0.004214866 0.006170987 -0.004417654 0.003920047 0.004826676 -0.008191254 -0.002164621 0.000310235 -0.005794515 0.007901666 -0.009188837 0.002373155 0.001180807 -0.004597714 -0.000114262 -0.008369367 -0.005281824 0.005469515 -0.003899226 -0.005473256 0.002875131 -0.000461580 -0.006163106 0.000610926 0.000932160 -0.007891788 0.001363587 -0.001881507 0.004009423 0.007138482 0.004572342 0.001293155 -0.002182089 0.008916037 -0.001924459 0.004261936 0.007265751 0.014442030 0.004995843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1154.46890551240 -1154.46906606690 -0.000160554498 -1154.46906847746 -0.000002410554 -1154.46906507785 0.000003399604 -1154.46901406096 0.000051016892 -1154.46901835120 -0.000004290237 -1154.46901656409 0.000001787111 -1154.46902146418 -0.000004900095 -1154.46902153626 -0.000000072084 -1154.46902153799 -0.000000001720 -1154.46902153812 -0.000000000138 -1154.46902153815 -0.000000000029 -1154.46902154 12 1.148726466278e+03 -7.343359562007e+03 2.714290537932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794439 -18.780837 -18.779326 -18.771357 -9.960996 -9.953881 -9.953367 -9.952893 -9.951829 -9.942553 -9.939796 -9.929560 -9.904117 -9.903247 -9.900628 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15.953991 15.953054 15.953224 15.952463 15.952212 15.952564 15.958257 15.957333 15.956489 2.501861 2.480394 2.600188 2.577295 1.431078 1.563452 1.519389 1.513188 1.608982 1.651908 1.601956 1.574921 1.592036 1.475826 1.652143 1.623386 1.621092 1.669208 1.385028 1.471397 1.425589 1.637070 1.661665 1.356930 1.471787 1.469879 1.362841 1.524623 1.581812 1.540022 1.172063 1.177837 1.155457 1.141942 1.220751 1.197340 1.240413 1.150323 1.192773 1.421897 1.339161 1.150747 1.309732 1.193559 1.095202 1.153807 1.230512 1.163673 1.320109 1.170340 1.279326 1.266780 1.363101 1.484942 1.555894 1.864599 1.686656 1.444014 1.862055 1.440824 1.774598 1.917804 1.799556 1.654764 1.453251 1.898664 1.621454 1.514690 1.831182 1.810821 1.482825 1.620999 1.592042 1.684067 1.953199 1.944203 1.920902 1.918840 1.082381 1.194922 1.117838 1.515510 1.129304 1.227170 1.490881 1.200383 1.449785 1.387928 1.341431 1.113890 1.378260 1.207039 1.278750 1.320483 1.296181 1.293572 1.275320 1.290342 1.168071 1.371180 1.587986 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2.853842 2.787592 2.812232 2.580775 2.802734 2.657117 2.855876 2.798858 2.870397 2.636902 2.692858 2.681903 2.634608 2.676837 2.619521 2.742176 2.877008 2.686408 2.652582 2.697195 2.712238 2.853226 2.719478 2.759978 2.818439 2.770909 2.755751 2.755505 2.732759 2.747283 2.799208 2.998313 2.676717 2.860350 2.884211 2.846312 2.939922 3.081154 2.840390 2.874706 2.900102 2.901596 3.116739 2.842439 2.957995 3.238396 3.062880 3.312260 5.410146 5.375200 5.251669 5.432483 57.409669 57.406524 57.390309 57.390758 57.391695 57.391910 57.416390 57.409858 57.408264 57.412474 57.410135 57.395714 57.405919 57.387685 57.391964 57.389950 57.410652 57.399038 57.398280 57.391141 57.383752 57.392331 105.841791 105.841287 105.842236 105.839776 1.148726466278D+03 PT35832.100S Mon Dec 4 01:39:56 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85935 0.94650 0.89132 1.02186 1.18128 1.24295 0.19403 0.35553 0.40226 1.13230 0.85935 0.94647 0.89086 1.19029 0.99999 1.25594 0.35246 0.18545 0.41453 1.13228 0.85939 0.94320 0.89304 1.00241 1.27591 1.17283 0.15825 0.44460 0.38030 1.13227 0.85939 0.93955 0.89890 1.10916 1.23073 1.11523 0.32235 0.40003 0.28814 1.17437 0.81399 0.72383 0.58411 0.86687 0.85203 0.88353 0.09713 0.05400 0.11091 1.17430 0.81394 0.71939 0.64232 0.85898 0.87586 0.89629 0.04446 0.02098 0.17092 1.17426 0.81385 0.71821 0.67798 0.87713 0.86836 0.90771 0.04950 0.09913 0.20181 1.17433 0.81368 0.74916 0.43303 0.89899 0.89896 0.81335 -0.10777 -0.10593 0.10460 1.17431 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0.84456 0.90519 0.01806 0.25353 0.16171 1.17434 0.81393 0.76651 0.30646 0.80218 0.85212 0.91996 0.00310 0.14999 0.01605 1.17432 0.81427 0.75160 0.67828 0.81833 0.92174 0.91339 0.13184 0.17868 0.15648 1.17432 0.81427 0.75166 0.67918 0.88251 0.85424 0.91638 0.14907 0.15953 0.15830 1.17434 0.81419 0.75414 0.67061 0.71799 0.94641 0.97965 0.07882 0.18121 0.18672 1.17433 0.81426 0.75116 0.67898 0.96994 0.90911 0.77053 0.21940 0.15898 0.09086 0.51525 0.23620 0.51422 0.28645 0.51098 0.26290 0.51577 0.26480 0.51526 0.27371 0.51596 0.27159 0.51695 0.27379 0.51446 0.24693 0.52005 0.21655 0.51799 0.20726 0.51543 0.27094 0.51710 0.25786 0.51599 0.26308 0.51508 0.21917 0.51716 0.22601 0.51922 0.24024 0.51431 0.24152 0.51757 0.26287 0.51770 0.26340 0.51744 0.26114 0.51740 0.26123 0.51455 0.24274 0.51573 0.25341 0.51605 0.25471 0.51872 0.26366 0.51718 0.25800 0.51684 0.25754 0.51528 0.24634 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 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246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85933 0.94747 0.90074 0.99621 1.16926 1.26148 0.18962 0.35337 0.42596 1.13234 0.85934 0.94743 0.90061 1.16948 0.98653 1.27083 0.34140 0.19416 0.43444 1.13232 0.85942 0.94157 0.90802 0.99312 1.30686 1.12871 0.17991 0.46799 0.37634 1.13232 0.85938 0.94243 0.90546 1.10779 1.19603 1.12779 0.32854 0.37613 0.30594 1.17439 0.81400 0.72266 0.60122 0.85215 0.84951 0.88942 0.04477 0.06240 0.12971 1.17433 0.81393 0.71721 0.67154 0.85572 0.87075 0.88870 0.06024 0.02357 0.14951 1.17428 0.81387 0.71704 0.67722 0.86553 0.86455 0.91044 0.05017 0.11818 0.20170 1.17435 0.81374 0.74647 0.45443 0.90163 0.89472 0.80238 -0.15739 -0.11366 0.13566 1.17434 0.81368 0.74562 0.45850 0.88615 0.91195 0.80373 -0.05904 -0.14893 0.11336 1.17432 0.81420 0.72461 0.63043 0.90949 0.85529 0.88270 0.19578 0.05903 0.16157 1.17423 0.81430 0.72234 0.71550 0.91223 0.89249 0.90930 0.22488 0.18562 0.22483 1.17438 0.81392 0.75217 0.40042 0.88824 0.81158 0.89036 -0.11301 0.09358 -0.30097 1.17426 0.81395 0.73726 0.58748 0.92109 0.89875 0.83265 0.19496 0.16676 0.29205 1.17426 0.81393 0.73907 0.58645 0.89991 0.92878 0.82509 0.15300 0.18469 0.28843 1.17425 0.81434 0.72399 0.69446 0.92265 0.86832 0.91230 0.24783 0.14018 0.23053 1.17440 0.81392 0.76780 0.34307 0.78194 0.91948 0.84220 -0.03227 0.04194 0.15831 1.17439 0.81392 0.76709 0.34493 0.93092 0.76121 0.85338 0.02806 -0.03283 0.17089 1.17435 0.81395 0.74716 0.58507 0.89707 0.81416 0.91800 0.16993 0.24860 0.24847 1.17435 0.81396 0.74550 0.57859 0.90735 0.81179 0.90390 0.14805 0.19785 0.15367 1.17440 0.81394 0.76334 0.35327 0.86658 0.86386 0.81352 -0.00296 0.15405 -0.01525 1.17431 0.81406 0.74420 0.54370 0.89712 0.84021 0.90152 0.03879 0.24726 0.14827 1.17442 0.81392 0.76816 0.34524 0.78525 0.82379 0.93248 0.02570 0.13820 -0.00582 1.17435 0.81431 0.74816 0.68565 0.81605 0.89718 0.92254 0.13675 0.17405 0.16808 1.17435 0.81431 0.74827 0.68678 0.85215 0.85992 0.92344 0.14178 0.16745 0.16958 1.17437 0.81432 0.74823 0.68759 0.71279 0.94005 0.97402 0.08028 0.18210 0.20756 1.17435 0.81430 0.74824 0.68635 0.96644 0.88737 0.77954 0.22413 0.15561 0.09985 0.51747 0.24365 0.51556 0.28467 0.51319 0.25764 0.51516 0.26971 0.51467 0.27305 0.51194 0.27455 0.51202 0.27541 0.51042 0.25527 0.51588 0.22668 0.51422 0.21822 0.51119 0.27988 0.51445 0.24256 0.51129 0.27215 0.51207 0.22923 0.51464 0.23686 0.51603 0.24744 0.51315 0.24190 0.51197 0.27079 0.51198 0.27113 0.51185 0.26874 0.51184 0.26744 0.51326 0.24337 0.50927 0.23341 0.51285 0.27872 0.51446 0.25781 0.51141 0.26326 0.51187 0.26792 0.51327 0.24415 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 O O C C C 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 -0.235781 -0.236540 -0.294255 -0.281810 -0.140234 -0.225506 -0.392985 0.347658 0.300637 -0.407418 -0.775730 0.589339 -0.619209 -0.593605 -0.728875 0.189227 0.188042 -0.616765 -0.435009 0.215243 -0.349455 0.198665 -0.537128 -0.538019 -0.521312 -0.536184 0.238884 0.199775 0.229171 0.215129 0.212275 0.213508 0.212577 0.234311 0.257440 0.267558 0.208926 0.242991 0.216563 0.258705 0.248495 0.236538 0.244944 0.217244 0.216887 0.219419 0.220715 0.243365 0.257314 0.208430 0.227732 0.225324 0.220212 0.242578 0.00000 -5.71152762e-01 -2.89278881e-01 9.84301529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4517 -0.7353 2.5018 2.9845 -135.5050 -147.5366 -152.2043 -13.4463 -5.4677 3.3885 9.5769 -2.4546 -7.1223 -13.4463 -5.4677 3.3885 -75.7594 44.9922 26.9749 -45.0291 -31.4460 82.9271 -13.3853 2.3087 0.4836 -44.8537 -9251.8275 -4221.0364 -1069.4820 15.0542 -238.0936 287.0242 -231.9180 -464.3932 -159.4860 -2578.5756 -1853.2244 -884.8669 100.8744 -255.0077 86.5612 0 -1154.4690215 9.592E-9 3.566E-5 7.1202167,-1.8249444,-5.2952722,-9.9969859,-4.065119,2.5192313 C01 [X(C22H28O4)] -0.5711528 -0.2892789 0.9843015 @ 0.000030725 0.000005766 0.000000554 0.000007303 0.000025443 0.000001674 0.000031274 -0.000032264 0.000136943 -0.000114704 0.000039596 -0.000041252 0.000012128 -0.000069011 0.000015710 -0.000006401 -0.000016460 -0.000016417 0.000038588 0.000036469 -0.000026328 -0.000001844 0.000030511 -0.000001929 0.000004472 -0.000030164 0.000004226 -0.000030369 0.000006278 0.000029552 -0.000024815 0.000007501 -0.000011166 -0.000097946 -0.000032854 -0.000076912 0.000038460 0.000021393 0.000005086 0.000022075 0.000043601 -0.000006286 0.000007249 -0.000006020 0.000001879 -0.000036439 -0.000036092 0.000022622 -0.000034678 -0.000027720 -0.000019560 0.000154646 -0.000032057 0.000037643 -0.000027141 0.000037380 0.000051566 -0.000167382 0.000085750 -0.000093658 0.000067910 0.000014617 0.000020233 0.000085768 -0.000110124 -0.000047863 -0.000023318 0.000007646 -0.000004188 0.000000490 -0.000019706 0.000004675 0.000117179 0.000035003 -0.000002992 -0.000011662 -0.000041770 -0.000034814 0.000008661 0.000008006 -0.000007856 0.000005600 0.000008786 0.000009018 0.000001181 0.000006828 0.000007755 0.000002673 -0.000007645 0.000003091 -0.000010933 0.000011322 -0.000001710 0.000007944 0.000004231 0.000008082 -0.000005969 -0.000004153 0.000003384 0.000009283 -0.000001539 0.000006846 -0.000012363 -0.000003201 0.000002809 -0.000005183 -0.000007835 0.000005716 -0.000003563 -0.000004282 0.000004607 0.000016935 -0.000006381 0.000004004 -0.000001836 0.000002332 0.000004937 -0.000013069 0.000005324 -0.000004033 0.000002083 -0.000001215 -0.000011676 -0.000012138 -0.000008103 -0.000010879 0.000005849 -0.000001635 0.000005483 0.000006019 0.000001583 0.000007110 0.000000066 0.000002128 -0.000000833 0.000004782 0.000000612 -0.000004355 0.000001520 0.000003089 0.000000128 -0.000000177 0.000003356 -0.000003007 0.000001482 0.000016228 0.000027901 -0.000015799 0.000006616 -0.000006847 -0.000029701 0.000002997 0.000006891 -0.000008274 0.000008388 0.000001934 0.000003398 0.000004306 -0.000001647 -0.000000040 0.000007140 -0.000005854 328.2329999999998 AuxInfo=1/0/N:15,11,26,25,23,24,10,19,21,18,13,14,5,12,6,8,9,22,20,16,17,7,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:54OOOOCCCC3C3CCC3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s5;s7;s8;s9;s10;s1s13;s2s14s16;s12;s12;s3s18;s19;s4s20s21;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s18;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000223051 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:15,11,26,25,23,24,10,19,21,18,13,14,5,12,6,8,9,22,20,16,17,7,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:54OOOOCCCC3C3CCC3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s5;s7;s8;s9;s10;s1s13;s2s14s16;s12;s12;s3s18;s19;s4s20s21;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s18;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18836.inp" -scrdir="/scratch/" chk=000223051-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 000223051 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 16 16 12 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000067 0.086551 0.023588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.420124e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2325.8735251553 316 736 316 96 96 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 C22H28O4 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 0 328.2329999999998 AuxInfo=1/0/N:15,11,26,25,23,24,10,19,21,18,13,14,5,12,6,8,9,22,20,16,17,7,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:54OOOOCCCC3C3CCC3C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s5;s7;s8;s9;s10;s1s13;s2s14s16;s12;s12;s3s18;s19;s4s20s21;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s18;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2741584 0.1110577 0.0867984 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= 22578 NPrTT= 114156 LenC2= 18683 LenP2D= 56522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.80D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 299 300 300 300 300 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1154.05595786295 -1154.15933975846 -0.103381895509 -1154.37227941803 -0.212939659576 -1153.61381339797 0.758466020062 -1154.38050168773 -0.766688289762 -1154.46865228184 -0.088150594106 -1154.46890830334 -0.000256021498 -1154.46912614908 -0.000217845738 -1154.46913565379 -0.000009504713 -1154.46898686196 0.000148791823 -1154.46899445637 -0.000007594409 -1154.46899059273 0.000003863645 -1154.46899572580 -0.000005133073 -1154.46899583204 -0.000000106236 -1154.46899583310 -0.000000001065 -1154.46899583331 -0.000000000205 -1154.46899583330 0.000000000006 -1154.46899583337 -0.000000000073 -1154.46899583 18 1.148726905967e+03 -7.343360554793e+03 2.714291127837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 402653184 MDV= 402447451 LenX= 402447451 LenY= 402347154 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= 402652324 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= 700000000 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= 2.11D-14 1.00D-09 XBig12= 5.43D+02 9.04D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.77D+02 2.36D+00. 162 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 7.72D-01 8.03D-02. 162 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 3.37D-04 1.03D-03. 92 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 2.61D-08 1.66D-05. 7 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 3.38D-12 3.36D-07. 2 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 3.07D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 749 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.934 -5.945 266.813 -16.375 -5.867 184.407 549.634 -3.490 450.052 -53.338 -16.956 354.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12787.400S Mon Dec 4 02:33:34 2017 -18.79443 -18.78084 -18.77932 -18.77136 -9.96098 -9.95388 -9.95335 -9.95291 -9.95183 -9.94255 -9.93979 -9.92956 -9.90409 -9.90323 -9.90063 -9.89706 -9.89698 -9.89599 -9.89493 -9.89469 -9.89270 -9.89216 -9.89131 -9.88665 -9.87717 -9.87546 -0.97082 -0.96525 -0.94838 -0.94145 -0.78914 -0.76863 -0.73643 -0.70327 -0.68035 -0.67726 -0.67255 -0.66670 -0.64514 -0.63463 -0.63264 -0.61147 -0.59924 -0.57888 -0.54729 -0.54540 -0.53166 -0.52128 -0.49774 -0.48663 -0.47781 -0.46309 -0.44994 -0.44035 -0.43737 -0.42602 -0.41561 -0.41227 -0.40689 -0.39795 -0.39687 -0.39591 -0.39244 -0.39182 -0.39049 -0.37714 -0.37434 -0.37218 -0.36305 -0.35737 -0.35519 -0.35096 -0.34537 -0.33389 -0.32986 -0.32850 -0.31734 -0.30466 -0.30392 -0.30217 -0.29620 -0.29262 -0.28839 -0.27847 -0.27609 -0.27365 -0.26580 -0.26417 -0.26132 -0.25375 -0.24322 -0.23371 -0.20344 -0.19960 -0.17751 -0.16267 -0.03085 -0.02315 -0.01924 -0.00908 0.03073 0.03831 0.06350 0.07075 0.08237 0.08632 0.09118 0.09572 0.09726 0.10138 0.10285 0.10652 0.11130 0.12043 0.12485 0.12890 0.13354 0.13442 0.14083 0.14625 0.14730 0.15299 0.15767 0.16098 0.16467 0.16864 0.17070 0.17252 0.17488 0.17637 0.18054 0.18221 0.18645 0.18792 0.19016 0.19133 0.19481 0.19642 0.20613 0.21285 0.21704 0.22078 0.22469 0.23048 0.23338 0.23706 0.23907 0.24519 0.24940 0.25055 0.25743 0.26192 0.26401 0.27393 0.27474 0.28542 0.29033 0.29226 0.29834 0.30186 0.30366 0.30657 0.31327 0.31539 0.31684 0.32073 0.32438 0.32825 0.33519 0.33709 0.34194 0.34654 0.35346 0.36888 0.37381 0.37574 0.38376 0.38755 0.39421 0.39736 0.40354 0.41425 0.41744 0.41946 0.42674 0.42936 0.43254 0.43929 0.44033 0.44603 0.45203 0.45348 0.45461 0.47050 0.47681 0.49009 0.49242 0.50154 0.51270 0.51904 0.52699 0.53602 0.54830 0.55224 0.56456 0.57909 0.58452 0.59148 0.60016 0.60519 0.61541 0.62013 0.62519 0.63944 0.65329 0.66112 0.68782 0.69980 0.70770 0.71761 0.73840 0.76291 0.76827 0.77203 0.78011 0.78991 0.79316 0.81346 0.83498 0.85037 0.85722 0.85969 0.86831 0.87546 0.89179 0.90430 0.90745 0.91091 0.91729 0.93536 0.95946 0.96306 0.99159 0.99740 1.01102 1.02336 1.03115 1.03852 1.04471 1.04962 1.05950 1.06098 1.06502 1.07377 1.07464 1.08014 1.08572 1.09004 1.09732 1.10161 1.10678 1.10930 1.13465 1.13682 1.14394 1.14757 1.15801 1.16906 1.17724 1.18071 1.18231 1.20733 1.21470 1.22379 1.23611 1.27113 1.31257 1.33464 1.37276 1.38801 1.39764 1.40669 1.48613 1.49598 1.50143 1.59824 1.75350 1.80273 1.81721 1.82888 22.29458 22.38657 22.51278 22.52044 22.52699 22.53109 22.54268 22.56455 22.58882 22.59097 22.60739 22.64984 22.65265 22.67134 22.69429 22.72445 22.73360 22.74294 22.75578 22.78377 22.80199 22.84855 41.56073 41.56918 41.57047 41.58361 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 O O C C C 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 -0.235747 -0.236564 -0.294264 -0.281854 -0.139975 -0.225581 -0.392982 0.348015 0.300860 -0.407483 -0.775819 0.589282 -0.619414 -0.593821 -0.728863 0.189169 0.188017 -0.616985 -0.435118 0.215105 -0.349479 0.198996 -0.537088 -0.537972 -0.521288 -0.536258 0.238857 0.199718 0.229185 0.215124 0.212283 0.213502 0.212562 0.234312 0.257478 0.267637 0.208924 0.242984 0.216564 0.258792 0.248531 0.236544 0.244947 0.217225 0.216882 0.219408 0.220706 0.243340 0.257318 0.208413 0.227728 0.225333 0.220231 0.242581 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 22 23 24 25 26 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.235747 -0.236564 -0.294264 -0.281854 0.098882 -0.025863 -0.163797 0.348015 0.300860 0.019924 -0.115444 0.589282 -0.361936 -0.326184 -0.060391 0.189169 0.188017 -0.358193 -0.186587 0.215105 -0.112935 0.198996 0.141967 0.145481 0.172172 0.151887 0.00000 4.59629781e-01 1.97284135e-01 1.06229628e+00 3.43933506e+02 -5.94496747e+00 2.66812959e+02 -1.63749061e+01 -5.86690448e+00 1.84406690e+02 -8.0239 -2.9281 -0.0009 -0.0009 -0.0003 2.1120 19.0621 29.9531 31.5783 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 18.9871 29.9416 31.5418 51.3860 62.4168 67.6854 86.3776 96.2432 109.1433 114.2859 126.3156 139.0667 144.4823 158.5105 173.7423 180.8455 187.9978 204.1765 210.1916 224.3787 235.4148 244.7241 251.1765 263.5619 283.6577 284.4334 292.3915 307.0186 325.2645 332.0536 345.4039 368.1786 396.1057 430.1544 441.0981 453.9520 459.2969 482.8024 486.2029 525.4517 569.9174 592.2382 608.5665 625.6180 646.0751 682.3944 710.2344 727.1199 736.3741 743.5612 750.3528 752.6618 784.2757 803.9399 818.9649 852.1853 854.5291 875.5836 877.8992 904.8856 912.7320 930.1172 938.7681 957.6213 985.0885 992.3707 995.4552 1016.6169 1048.7676 1062.7440 1087.1948 1096.2378 1104.4565 1108.7062 1110.2136 1111.0596 1112.1392 1113.0453 1145.2078 1146.7971 1155.2799 1156.4714 1159.7790 1171.6799 1180.2826 1194.5444 1204.7782 1212.2806 1230.0085 1248.7481 1251.6006 1255.7002 1273.8483 1280.0506 1301.8491 1308.8696 1311.3899 1327.3302 1339.8340 1378.4693 1385.1946 1390.4997 1392.2867 1396.8325 1404.8558 1431.2852 1439.3847 1441.6086 1444.8290 1455.1172 1465.0502 1465.3536 1465.4672 1468.0207 1470.5659 1471.1758 1473.4471 1474.7287 1481.5305 1484.3331 1487.5970 1491.7398 1497.0034 1501.3524 1577.2108 1599.7371 1610.8444 1614.4569 2937.0629 2950.8930 2954.2047 2959.5521 2959.6835 2971.0723 2973.8223 2974.9718 2977.8991 2979.6026 3023.9155 3036.0192 3039.5940 3047.4804 3064.1836 3064.4683 3071.4939 3079.1169 3091.1288 3120.4326 3121.7110 3122.0581 3123.5180 3130.0552 3139.5921 3143.6884 3153.5291 3155.9579 4.4789 4.2763 3.7854 3.2871 3.4088 2.1809 3.5743 3.6687 2.4553 3.2833 2.5897 2.4447 2.6000 1.7634 3.7691 2.9818 2.2539 2.5149 2.1692 1.6179 2.4173 1.3344 1.7552 1.6052 1.0681 2.4893 2.8744 2.8997 3.1889 4.3247 3.9899 4.2161 3.8791 5.3857 4.2087 4.2163 3.3485 5.5436 3.9595 3.1753 5.0750 4.1067 4.8313 4.6366 4.2274 6.8009 5.5339 4.1203 4.1870 2.2162 3.3518 3.0484 2.9938 1.5376 1.9075 1.9098 1.8375 1.7515 1.9947 1.8714 3.1384 1.8459 1.4476 6.2832 7.5876 5.4806 3.6495 1.5637 2.0874 2.4509 2.3357 2.4786 2.0241 2.3619 1.2620 1.2392 1.2627 1.2621 1.4765 2.5983 1.3979 1.4201 1.5078 1.5599 1.4657 3.6144 1.9104 1.6019 1.4298 1.2960 2.0263 1.4596 2.2126 1.5477 1.9369 2.0396 1.4362 1.4170 1.4975 5.6864 1.2759 1.2857 4.6000 3.5750 2.0279 1.2283 1.2289 1.3801 1.3969 1.0694 1.0508 1.0509 1.0507 1.0616 1.0508 1.1074 1.0642 1.1164 1.0538 1.0571 1.0597 1.0512 2.4649 2.7333 7.3458 9.9621 6.9055 6.7131 1.0811 1.0334 1.0333 1.0559 1.0579 1.0351 1.0521 1.0493 1.0521 1.0647 1.1001 1.1036 1.1035 1.1039 1.0989 1.0991 1.0992 1.0968 1.0976 1.0987 1.0991 1.0993 1.1044 1.0881 1.0913 1.0901 1.0905 1.0951 0.0010 0.0023 0.0022 0.0051 0.0078 0.0059 0.0157 0.0200 0.0172 0.0253 0.0243 0.0279 0.0320 0.0261 0.0670 0.0575 0.0469 0.0618 0.0565 0.0480 0.0789 0.0471 0.0652 0.0657 0.0506 0.1187 0.1448 0.1610 0.1988 0.2809 0.2805 0.3367 0.3586 0.5871 0.4825 0.5119 0.4162 0.7613 0.5515 0.5165 0.9712 0.8487 1.0542 1.0692 1.0396 1.8659 1.6447 1.2835 1.3377 0.7219 1.1119 1.0175 1.0850 0.5855 0.7538 0.8172 0.7905 0.7911 0.9058 0.9028 1.5405 0.9409 0.7516 3.3948 4.3382 3.1800 2.1307 0.9522 1.3527 1.6309 1.6266 1.7550 1.4547 1.7106 0.9165 0.9013 0.9201 0.9213 1.1409 2.0133 1.0992 1.1190 1.1949 1.2617 1.2030 3.0387 1.6338 1.3870 1.2745 1.1907 1.8702 1.3560 2.1154 1.4942 1.9341 2.0586 1.4552 1.4709 1.5839 6.3663 1.4424 1.4646 5.2537 4.1097 2.3580 1.4825 1.5001 1.6898 1.7181 1.3341 1.3288 1.3295 1.3294 1.3480 1.3389 1.4121 1.3612 1.4305 1.3628 1.3723 1.3816 1.3782 3.2545 3.6299 10.7664 15.0210 10.5572 10.3092 5.4949 5.3018 5.3132 5.4493 5.4598 5.3832 5.4818 5.4718 5.4972 5.5695 5.9268 5.9931 6.0069 6.0404 6.0793 6.0811 6.1096 6.1266 6.1794 6.3029 6.3104 6.3132 6.3484 6.2806 6.3379 6.3476 6.3893 6.4262 0.4123 0.5032 0.4664 0.1800 4.5144 4.9969 4.7687 9.6416 0.6914 0.3849 2.8327 0.8819 0.2748 0.3724 4.9556 2.1320 0.9199 0.6638 2.8566 0.8519 1.1234 0.4802 0.1780 0.1602 0.1525 2.3409 0.5856 3.1943 4.7976 1.8013 1.6511 0.2415 5.8677 5.9099 3.4483 2.8444 7.8297 3.4672 3.4169 5.2408 1.3915 9.1940 10.4795 9.9421 3.5477 3.6501 14.3904 7.4252 20.6903 2.1663 11.7009 5.1259 4.1029 34.1391 2.8282 5.3417 42.9410 6.5512 1.9659 15.6375 3.3737 13.9272 1.2542 18.5890 51.7477 4.7482 91.7103 5.5109 1.9035 30.7742 37.8973 1.8422 25.7691 88.6892 1.3594 9.0797 0.2269 0.6551 4.2775 6.2370 3.0063 20.6794 19.2185 22.3348 57.7618 126.4823 80.2977 22.5939 4.1363 3.3859 158.8661 36.4019 28.9441 15.1818 92.4224 68.0567 44.6108 5.4631 1.5128 25.0437 2.6184 12.1662 38.4409 32.0807 20.3891 1.4978 14.1489 20.4304 13.5850 14.6488 6.8560 13.5063 19.0517 4.5449 4.1867 103.5186 30.5549 88.4275 22.5896 12.6593 18.7124 3.8625 121.1625 151.0625 21.0253 6.4511 25.7423 16.0690 13.2264 92.7393 48.2676 77.9865 16.6965 87.8251 46.5380 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