Gaussian 09 GINC-KIMIK2034 CBGUSER 000214075 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.2295999999998 0 1 AuxInfo=1/0/N:23,24,25,19,21,20,22,15,17,16,18,9,10,13,14,7,8,11,12,5,6,4,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3/rA:52OOONCCCCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s3s5;s4;s4;s6;s6;s2s9;s2s10;s11;s12;s11;s12;s15;s16;s17;s18;s3;s19s21;s20s22;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10893.inp" -scrdir="/scratch/" chk=000214075.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 000214075 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 25 6 39 13 14 8 23 7 9 10 6 7 8 26 11 12 27 28 29 30 13 31 32 14 33 34 15 17 16 18 35 36 37 38 19 40 20 41 21 42 22 43 24 44 25 45 24 46 25 47 48 49 50 51 52 1.4508 0.9779 1.4433 1.4416 1.4569 1.4376 1.5004 1.5002 1.5028 1.5591 1.546 1.5357 1.1258 1.525 1.5255 1.1167 1.1133 1.1057 1.1017 1.5356 1.1173 1.11 1.5364 1.1116 1.1105 1.3995 1.4049 1.4028 1.401 1.104 1.1037 1.1037 1.1042 1.399 1.0948 1.397 1.0894 1.3957 1.0924 1.3978 1.0929 1.3973 1.0886 1.399 1.0886 1.3995 1.0884 1.3981 1.0886 1.0944 1.0939 1.0965 1.0883 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 8 7 7 9 6 6 6 7 7 8 1 1 1 5 5 11 4 4 4 5 5 27 3 3 3 5 5 29 4 4 4 13 13 31 4 4 4 14 14 33 6 6 15 6 6 16 2 2 2 9 9 35 2 2 2 10 10 37 11 11 19 12 12 20 11 11 21 12 12 22 15 15 24 16 16 25 17 17 24 18 18 25 3 3 3 48 48 49 19 19 21 20 20 22 1 2 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 39 14 23 9 10 10 7 8 26 8 26 26 5 11 12 11 12 12 5 27 28 27 28 28 5 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 17 17 16 18 18 9 35 36 35 36 36 10 37 38 37 38 38 19 40 40 20 41 41 21 42 42 22 43 43 24 44 44 25 45 45 24 46 46 25 47 47 48 49 50 49 50 50 21 51 51 22 52 52 110.3237 112.1939 113.614 111.9587 109.2692 109.7707 108.8433 112.8014 107.5727 112.2101 108.4355 106.7722 107.9092 108.1441 105.0021 115.3012 110.6768 109.2634 112.651 107.192 112.8239 108.6094 108.7832 106.512 102.3552 109.0957 108.431 112.8802 113.8237 109.8466 109.0334 107.9977 112.953 109.1491 110.0406 107.58 108.6974 112.906 108.4265 109.6374 109.7796 107.355 122.721 117.7632 119.4821 119.6151 120.5583 119.8266 111.0998 108.751 102.3198 111.6932 112.1661 110.3906 110.5433 102.4678 108.9755 112.232 111.7693 110.4368 120.063 120.6597 119.2629 119.9449 120.2183 119.8325 120.3434 119.2856 120.3698 120.0083 119.5685 120.4224 120.307 119.6465 120.0465 120.1942 119.8288 119.9766 120.0048 119.9491 120.0451 120.161 119.7998 120.0391 110.5301 110.5593 102.8887 111.2031 110.7035 110.674 119.7984 120.1534 120.0481 119.8634 120.0344 120.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 14 14 14 13 13 13 23 23 23 8 8 8 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 7 7 7 8 8 8 26 26 26 6 6 6 8 8 8 26 26 26 6 6 6 7 7 7 26 26 26 1 1 5 5 12 12 1 1 5 5 11 11 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 6 6 17 17 6 6 15 15 6 6 18 18 6 6 16 16 11 11 40 40 12 12 41 41 11 11 42 42 12 12 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 47 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 13 13 13 14 14 14 8 8 8 23 23 23 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 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 11 11 11 11 11 11 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 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 5 11 12 9 35 36 10 37 38 5 29 30 48 49 50 5 27 28 5 27 28 13 31 32 13 31 32 14 33 34 14 33 34 1 11 12 1 11 12 1 11 12 4 27 28 4 27 28 4 27 28 3 29 30 3 29 30 3 29 30 15 17 15 17 15 17 16 18 16 18 16 18 2 35 36 2 35 36 2 35 36 2 37 38 2 37 38 2 37 38 19 40 19 40 21 42 21 42 20 41 20 41 22 43 22 43 24 44 24 44 25 45 25 45 24 46 24 46 25 47 25 47 21 51 21 51 22 52 22 52 19 51 19 51 20 52 20 52 -67.8857 57.4626 174.0297 57.8068 -65.5189 177.6886 -58.5589 -178.3389 64.6486 173.6749 53.871 -65.7375 -61.3034 62.2648 -179.5297 59.2478 178.6588 -64.4053 -178.9282 -59.5172 57.4188 179.5711 -61.9441 56.9027 58.0351 176.52 -64.6332 177.9864 -60.1322 58.6907 -58.8793 63.0021 -178.1751 -54.8998 -175.8813 59.4767 70.3215 -50.66 -175.302 -172.1954 66.8232 -57.8189 169.4168 50.8319 -64.7173 43.8508 -74.7342 169.7166 -73.8375 167.5776 52.0284 116.9749 -125.8995 0.1977 -119.6524 -2.5267 123.5704 -0.9791 116.1466 -117.7563 -145.0689 37.0559 -24.2151 157.9097 101.1602 -76.7149 -174.3893 5.5879 69.4163 -110.6066 -58.5929 121.3842 -56.8492 64.7734 -170.6875 -174.6102 -52.9876 71.5516 67.5501 -170.8273 -46.2881 58.4694 172.1879 -63.1025 -65.3819 48.3366 173.0462 176.9152 -69.3663 55.3433 -178.1131 3.2786 -0.273 -178.8813 178.3805 -1.2133 0.434 -179.1597 -179.5652 1.1879 0.4575 -178.7894 179.6606 -0.6549 -0.3623 179.3222 0.0473 -179.9409 178.675 -1.3132 -0.1958 -179.963 179.054 -0.7132 -0.3676 179.9982 179.2218 -0.4124 0.0048 179.8935 -179.6769 0.2118 0.0215 179.9088 -179.9903 -0.1031 -0.162 -179.9521 179.6049 -0.1852 0.1383 -179.749 179.7722 -0.1151 0.2578 -179.9523 -179.6307 0.1593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 312 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 18334 LenP2D= 56719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.55D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00307 0.00432 0.00520 0.00585 0.00613 0.00724 0.00869 0.00938 0.01132 0.01191 0.01217 0.01415 0.01532 0.01856 0.02046 0.02072 0.02090 0.02091 0.02099 0.02103 0.02108 0.02110 0.02110 0.02113 0.02116 0.02117 0.02118 0.02119 0.02126 0.02199 0.03097 0.03523 0.04280 0.04331 0.04847 0.04927 0.05020 0.05079 0.05281 0.05455 0.05577 0.05605 0.05681 0.05999 0.06200 0.06279 0.08374 0.08406 0.08697 0.08811 0.08936 0.08982 0.09251 0.09998 0.10495 0.10872 0.11313 0.11641 0.11729 0.12959 0.13306 0.13517 0.14952 0.15699 0.15951 0.15970 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16018 0.16053 0.16166 0.16349 0.17543 0.18280 0.18401 0.20137 0.20905 0.21487 0.21981 0.22002 0.22011 0.22064 0.22906 0.23565 0.23652 0.24678 0.25287 0.26161 0.26923 0.27643 0.27978 0.28288 0.29006 0.29621 0.30921 0.31399 0.31586 0.31796 0.31877 0.32139 0.32342 0.32371 0.32536 0.32557 0.32753 0.33057 0.33207 0.33262 0.33276 0.33321 0.33559 0.34057 0.34232 0.34312 0.34373 0.34539 0.34601 0.34862 0.34979 0.34981 0.34984 0.34997 0.35022 0.35061 0.36349 0.37286 0.37945 0.38252 0.38980 0.41275 0.41596 0.41661 0.41932 0.42436 0.45239 0.45457 0.45673 0.45763 0.45878 0.45916 0.46130 0.46928 0.51537 RFO step: Lambda=-1.02612771D-07. 1 2 0.00084684 0.00000062 0.00000054 0.00000006 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 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 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0.00029 0.00035 0.00002 0.00057 0.00064 0.00030 0.00052 0.00058 0.00025 0.00027 0.00038 0.00036 0.00010 0.00021 0.00019 0.00012 0.00024 0.00021 0.00066 0.00076 0.00020 0.00030 0.00024 0.00035 0.00007 -0.00024 0.00004 -0.00026 0.00006 -0.00024 -0.00022 -0.00013 -0.00029 -0.00022 -0.00013 -0.00029 -0.00024 -0.00015 -0.00031 0.00006 0.00013 -0.00002 0.00017 0.00024 0.00009 0.00005 0.00012 -0.00003 0.00005 0.00003 -0.00006 -0.00008 0.00001 0.00011 0.00011 0.00021 -0.00013 -0.00017 0.00017 0.00013 0.00010 0.00025 -0.00021 -0.00006 -0.00004 -0.00011 -0.00003 -0.00009 -0.00003 -0.00008 0.00001 -0.00004 -0.00006 -0.00005 -0.00016 -0.00015 0.00010 0.00008 -0.00005 -0.00007 0.00009 -0.00001 0.00016 0.00006 -0.00008 -0.00003 -0.00003 0.00001 -0.00004 0.00006 -0.00005 0.00005 0.00004 0.00000 0.00006 0.00002 2.81819 1.87203 2.78445 2.78186 2.79016 2.76198 2.80099 2.81103 2.80776 2.96653 2.93723 2.91867 2.09218 2.92302 2.91619 2.09190 2.10847 2.09366 2.10405 2.90270 2.08649 2.11590 2.90441 2.11576 2.09206 2.67900 2.68618 2.67969 2.67334 2.10172 2.08371 2.08415 2.10173 2.67380 2.06951 2.66669 2.07244 2.66428 2.07008 2.67232 2.06565 2.66849 2.07128 2.67428 2.07105 2.67490 2.07112 2.67039 2.07148 2.09817 2.09964 2.08181 2.07091 2.07090 1.87860 1.91039 1.95641 1.97741 1.94740 1.92329 1.92009 1.97063 1.87273 1.94211 1.89829 1.85633 1.89301 1.89223 1.84918 1.99092 1.92658 1.90622 1.97653 1.88079 1.94411 1.88409 1.90399 1.87025 1.86525 1.90151 1.89556 1.92214 1.96229 1.91545 1.91930 1.90121 1.93947 1.89517 1.90848 1.89955 1.92196 1.94641 1.90123 1.90095 1.91106 1.88160 2.15987 2.05109 2.07170 2.08437 2.11988 2.07892 1.95000 1.91301 1.83924 1.90716 1.93991 1.91349 1.94178 1.84195 1.91350 1.94089 1.91101 1.91363 2.10069 2.10564 2.07646 2.10453 2.09191 2.08654 2.10985 2.07443 2.09881 2.09965 2.07414 2.10939 2.10427 2.08443 2.09448 2.09718 2.09044 2.09552 2.09623 2.09163 2.09530 2.10187 2.08779 2.09353 1.94096 1.94462 1.85968 1.89936 1.91091 1.90773 2.08363 2.09983 2.09972 2.08416 2.09858 2.10042 -1.38054 0.78994 2.83423 1.00361 -1.11300 3.11242 -1.00592 -3.11303 1.11049 3.04381 0.96738 -1.11841 -1.04861 1.07375 -3.12992 1.17662 -3.02389 -0.97719 -2.92376 -0.84108 1.20562 -3.09539 -1.02038 1.07219 0.99206 3.06707 -1.12354 3.06994 -1.10073 0.97392 -1.00063 1.11188 -3.09666 -1.09134 3.08129 0.92741 1.08980 -1.02076 3.10854 3.12948 1.01893 -1.13496 2.96927 0.88849 -1.13820 0.77186 -1.30892 2.94758 -1.26740 2.93501 0.90832 2.20360 -2.01659 0.12539 -1.91046 0.15253 2.29451 0.15423 2.21723 -1.92398 -2.36275 0.81415 -0.25177 2.92514 1.91310 -1.19318 -3.04884 0.09858 1.18831 -1.94746 -1.01396 2.13345 -1.00403 1.11598 -3.05314 -3.08273 -0.96273 1.15134 1.13005 -3.03314 -0.91907 1.01637 3.06424 -1.10150 -1.12313 0.92474 3.04219 3.10645 -1.12886 0.98858 -3.10603 0.06637 -0.00014 -3.11093 3.11112 -0.01631 0.00300 -3.12443 -3.12528 0.03854 0.01062 -3.10873 3.12975 -0.01671 -0.00604 3.13069 -0.00102 -3.13928 3.11028 -0.02798 -0.00629 -3.13838 3.11314 -0.01896 -0.00471 -3.13775 3.12253 -0.01052 -0.00289 3.13985 -3.13951 0.00322 -0.00064 3.13981 3.13759 -0.00514 -0.00271 -3.13753 3.12936 -0.00546 0.00348 -3.13697 3.13651 -0.00394 0.00728 -3.14109 -3.13546 -0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.004991 0.000847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.287564e-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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 25 6 39 13 14 8 23 7 9 10 6 7 8 26 11 12 27 28 29 30 13 31 32 14 33 34 15 17 16 18 35 36 37 38 19 40 20 41 21 42 22 43 24 44 25 45 24 46 25 47 48 49 50 51 52 1.4913 0.9906 1.4735 1.4721 1.4764 1.4616 1.4821 1.4875 1.4857 1.5699 1.5544 1.5446 1.1071 1.5469 1.5431 1.107 1.1158 1.1079 1.1134 1.536 1.1041 1.1197 1.537 1.1196 1.1071 1.4177 1.4214 1.418 1.4147 1.1122 1.1027 1.1029 1.1122 1.4149 1.0951 1.4112 1.0967 1.4099 1.0954 1.4141 1.0931 1.4121 1.0961 1.4152 1.096 1.4155 1.096 1.4131 1.0962 1.1103 1.1111 1.1017 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 6 13 8 7 7 9 6 6 6 7 7 8 1 1 1 5 5 11 4 4 4 5 5 27 3 3 3 5 5 29 4 4 4 13 13 31 4 4 4 14 14 33 6 6 15 6 6 16 2 2 2 9 9 35 2 2 2 10 10 37 11 11 19 12 12 20 11 11 21 12 12 22 15 15 24 16 16 25 17 17 24 18 18 25 3 3 3 48 48 49 19 19 21 20 20 22 1 2 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 39 14 23 9 10 10 7 8 26 8 26 26 5 11 12 11 12 12 5 27 28 27 28 28 5 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 17 17 16 18 18 9 35 36 35 36 36 10 37 38 37 38 38 19 40 40 20 41 41 21 42 42 22 43 43 24 44 44 25 45 45 24 46 46 25 47 47 48 49 50 49 50 50 21 51 51 22 52 52 107.6314 109.4622 112.0994 113.308 111.6043 110.2096 110.0121 112.9202 107.2896 111.2779 108.763 106.3561 108.475 108.4277 105.9236 114.073 110.3798 109.2218 113.2519 107.7644 111.4008 107.9455 109.086 107.1458 106.8758 108.9413 108.6053 110.1295 112.4393 109.7444 109.9683 108.9313 111.1233 108.5858 109.3492 108.8342 110.1179 111.529 108.9348 108.9139 109.4946 107.8034 123.7519 117.5211 118.6971 119.4273 121.457 119.1148 111.7228 109.6051 105.3778 109.2727 111.1518 109.6404 111.2522 105.5332 109.6345 111.2074 109.4919 109.6491 120.3628 120.6449 118.9692 120.5801 119.8567 119.551 120.8871 118.8531 120.2549 120.3008 118.8416 120.857 120.5645 119.4304 120.0048 120.159 119.7732 120.0655 120.1055 119.8408 120.0519 120.4279 119.6209 119.9512 111.2066 111.419 106.5545 108.826 109.4862 109.304 119.3825 120.3113 120.3061 119.4144 120.2399 120.3446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 14 14 14 13 13 13 23 23 23 8 8 8 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 7 7 7 8 8 8 26 26 26 6 6 6 8 8 8 26 26 26 6 6 6 7 7 7 26 26 26 1 1 5 5 12 12 1 1 5 5 11 11 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 6 6 17 17 6 6 15 15 6 6 18 18 6 6 16 16 11 11 40 40 12 12 41 41 11 11 42 42 12 12 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 13 13 13 14 14 14 8 8 8 23 23 23 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 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 11 11 11 11 11 11 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 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 5 11 12 9 35 36 10 37 38 5 29 30 48 49 50 5 27 28 5 27 28 13 31 32 13 31 32 14 33 34 14 33 34 1 11 12 1 11 12 1 11 12 4 27 28 4 27 28 4 27 28 3 29 30 3 29 30 3 29 30 15 17 15 17 15 17 16 18 16 18 16 18 2 35 36 2 35 36 2 35 36 2 37 38 2 37 38 2 37 38 19 40 19 40 21 42 21 42 20 41 20 41 22 43 22 43 24 44 24 44 25 45 25 45 24 46 24 46 25 47 25 47 21 51 21 51 22 52 22 52 19 51 19 51 20 52 20 -78.9377 45.4391 162.5637 57.5008 -63.7689 178.326 -57.6373 -178.3647 63.6195 174.365 55.3966 -64.1011 -60.109 61.4934 -179.3587 67.4127 -173.2599 -55.9985 -167.4744 -48.1469 69.1144 -177.3032 -58.4135 61.4797 56.8366 175.7263 -64.3806 175.8522 -63.1099 55.7599 -57.3302 63.7077 -177.4225 -62.509 176.5405 53.13 62.4729 -58.4777 178.1118 179.334 58.3834 -65.0271 170.1098 50.8865 -65.2153 44.1913 -75.0321 168.8662 -72.6464 168.1303 52.0285 126.2414 -115.5641 7.1635 -109.4671 8.7274 131.455 8.8296 127.0242 -110.2482 -135.4133 46.6038 -14.4365 167.5806 109.5987 -68.3842 -174.6895 5.6617 68.0828 -111.566 -58.0995 122.2517 -57.5137 63.9484 -174.9152 -176.6152 -55.153 65.9834 64.7606 -173.7773 -52.6409 58.2301 175.5605 -63.1101 -64.3607 52.9696 174.2991 177.9834 -64.6862 56.6432 -177.9651 3.8007 -0.0044 -178.2386 178.2536 -0.9405 0.1656 -179.0285 -179.0582 2.2181 0.5989 -178.1248 179.3158 -0.9716 -0.334 179.3786 -0.0563 -179.8613 178.2073 -1.5977 -0.3585 -179.8116 178.3691 -1.084 -0.2662 -179.777 178.9166 -0.5942 -0.1713 179.8954 -179.8781 0.1886 -0.0422 179.898 179.7617 -0.2981 -0.1511 -179.7653 179.3004 -0.3137 0.2018 -179.7384 179.7117 -0.2285 0.415 -179.9712 -179.6519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2295999999998 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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 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 1 -1.0933 -2.2701 0.7317 2.6237 -163.8832 -135.6219 -140.9976 -1.8009 4.5744 1.5909 -17.0489 11.2123 5.8366 -1.8009 4.5744 1.5909 -165.1214 18.5263 -13.2767 -12.7937 -32.8741 36.3356 -7.2425 5.4675 -13.0743 9.7123 -8322.8916 -3537.7914 -1030.0375 29.9263 68.9308 -187.7978 -85.0084 -83.7591 -149.9080 -1829.2660 -1378.3694 -755.0626 31.6096 18.4578 -26.8084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:23,24,25,19,21,20,22,15,17,16,18,9,10,13,14,7,8,11,12,5,6,4,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3/rA:52OOONCCCCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s3s5;s4;s4;s6;s6;s2s9;s2s10;s11;s12;s11;s12;s15;s16;s17;s18;s3;s19s21;s20s22;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2894261 0.1551330 0.1163401 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= 289 290 292 292 292 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 18269 LenP2D= 56370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.98D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 293 293 293 294 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1094.97172622399 -1095.09513384043 -0.123407616443 -1095.31840435500 -0.223270514571 -1095.32979183060 -0.011387475599 -1095.33776351472 -0.007971684119 -1095.33860051010 -0.000836995378 -1095.33865340450 -0.000052894399 -1095.33866083359 -0.000007429099 -1095.33874930620 -0.000088472601 -1095.33875644111 -0.000007134912 -1095.33875556290 0.000000878211 -1095.33875664023 -0.000001077332 -1095.33875664855 -0.000000008319 -1095.33875664896 -0.000000000417 -1095.33875664893 0.000000000035 -1095.33875664898 -0.000000000055 -1095.33875665 16 1.090750492488e+03 -7.134373735146e+03 2.657674918728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. -4.30147370e-01 -8.93109335e-01 2.87884347e-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 8 8 8 7 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 -0.000769327 0.009764389 0.020205947 0.015074634 0.008714581 -0.009497216 0.001137697 0.002631568 -0.007281931 -0.004301484 0.014928664 -0.004337378 -0.000517160 0.007872516 -0.005429601 0.002514847 0.000661383 -0.002544866 0.005681877 -0.004027433 0.007733771 0.002472584 0.003434356 -0.006389526 -0.004714500 -0.015397058 0.000734345 -0.000639285 -0.011353617 0.007881961 0.007021658 0.002677497 0.000515760 0.001581184 -0.005669216 0.001449329 -0.001408536 0.002625678 -0.009487891 0.002891869 0.009644236 0.003846064 0.007838013 -0.001185806 -0.010043737 0.001130904 -0.003991170 -0.003821592 -0.002171283 0.005160678 0.007944781 0.001085811 -0.000153325 0.011187052 0.000506713 -0.004945553 -0.007067796 -0.000736578 0.000778733 -0.009785570 -0.007203417 0.000921981 0.004918821 -0.000814575 0.006544452 0.005087774 -0.001379843 0.001765327 -0.011495213 -0.008782561 -0.006633944 -0.003026314 -0.002048767 0.010544832 -0.003156718 -0.000048186 -0.002689835 0.012042619 0.001552415 -0.000307529 -0.006212609 0.002723068 0.000585924 -0.002081580 0.001128023 0.003541947 0.001926653 -0.005678667 -0.001374220 0.005124252 0.005331173 0.004781858 0.002178039 0.000656535 0.005657754 0.000330107 -0.000908358 0.001621173 -0.003838227 0.000056253 -0.000575496 -0.001730767 -0.003788888 -0.006042570 0.000676957 -0.005400015 -0.005126719 -0.001819510 -0.002563178 -0.000084758 0.007026575 -0.002483292 -0.002571993 0.005856154 0.000030273 -0.010593848 0.002414090 -0.000589664 -0.000173235 0.001224820 -0.000355636 -0.003370342 -0.002908297 0.000319896 0.001024644 0.001001114 0.000128897 -0.001067501 -0.000920776 0.000206145 -0.003154136 -0.004056938 -0.000809387 0.000964465 -0.004915074 -0.004424575 0.000275281 0.002683889 -0.000229192 0.003922304 0.003281044 0.008286128 -0.004582943 0.004695197 -0.003986864 -0.009123474 0.004691580 0.002720070 -0.008727493 -0.001590309 -0.004185724 -0.003137368 -0.001409764 -0.001137724 0.005014362 -0.001809495 0.020205947 0.005437168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1095.35311771849 -1095.35313338481 -0.000015666317 -1095.35313298583 0.000000398986 -1095.35313358807 -0.000000602244 -1095.35313360268 -0.000000014612 -1095.35313360742 -0.000000004734 -1095.35313360772 -0.000000000306 -1095.35313360774 -0.000000000013 -1095.35313360769 0.000000000048 -1095.35313361 9 1.089792398768e+03 -7.085057279058e+03 2.633568014821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766063 -18.765632 -18.750430 -13.986797 -9.973842 -9.938394 -9.937790 -9.932496 -9.930537 -9.917033 -9.914860 -9.912378 -9.910590 -9.908120 -9.908010 -9.907642 -9.907325 -9.907167 -9.904115 -9.903319 -9.903129 -9.902314 -9.901947 -9.901252 -9.896243 -0.936471 -0.930973 -0.923511 -0.832683 -0.782292 -0.771305 -0.731328 -0.692742 -0.689047 -0.675101 -0.672414 -0.669166 -0.645346 -0.622978 -0.591603 -0.577994 -0.571348 -0.551284 -0.543889 -0.536398 -0.525674 -0.504957 -0.491883 -0.473308 -0.460775 -0.448473 -0.437106 -0.432787 -0.425365 -0.414330 -0.411047 -0.406809 -0.404434 -0.400356 -0.393180 -0.387974 -0.387111 -0.380657 -0.380060 -0.372068 -0.368317 -0.367809 -0.354995 -0.347467 -0.342130 -0.334323 -0.325364 -0.321217 -0.316053 -0.313576 -0.307294 -0.306728 -0.303632 -0.295161 -0.292171 -0.290037 -0.271891 -0.267188 -0.248317 -0.242161 -0.227552 -0.221902 -0.219709 -0.212458 -0.206071 -0.194821 -0.162802 -0.047288 -0.041333 -0.034955 -0.028670 0.034548 0.047258 0.059087 0.075667 0.086231 0.090845 0.094396 0.098011 0.099253 0.101225 0.111006 0.112387 0.116768 0.121544 0.129318 0.131562 0.134919 0.138179 0.138786 0.141631 0.144722 0.150244 0.153723 0.155430 0.161030 0.166748 0.170098 0.171289 0.175870 0.176850 0.183226 0.183943 0.184940 0.196934 0.198569 0.204203 0.210721 0.212794 0.214952 0.216743 0.222062 0.225361 0.229481 0.232673 0.243440 0.245625 0.255758 0.260939 0.262934 0.269131 0.273986 0.276631 0.282489 0.286631 0.293020 0.297033 0.304531 0.310298 0.321430 0.324791 0.327587 0.330451 0.337095 0.341459 0.341681 0.346669 0.349842 0.358427 0.360132 0.364765 0.367394 0.369874 0.373645 0.375629 0.384232 0.390714 0.391828 0.398874 0.401158 0.409112 0.411263 0.417485 0.421435 0.426073 0.426604 0.432791 0.446734 0.450662 0.457466 0.461138 0.471070 0.475442 0.482401 0.491420 0.496729 0.503700 0.511507 0.527139 0.542017 0.558160 0.565365 0.574731 0.580412 0.591152 0.601265 0.607984 0.616780 0.626524 0.627942 0.638204 0.642104 0.656602 0.661608 0.677336 0.688136 0.705254 0.713233 0.725272 0.732957 0.741185 0.780383 0.784213 0.794588 0.838416 0.844393 0.851692 0.861167 0.873390 0.878844 0.898812 0.904261 0.915117 0.919522 0.928335 0.932087 0.939652 0.957110 0.967552 0.972092 0.983296 0.990915 1.007750 1.016543 1.026477 1.033219 1.040961 1.049507 1.054923 1.063020 1.078902 1.089603 1.097386 1.104314 1.117950 1.120762 1.132954 1.135622 1.138296 1.152122 1.161974 1.174925 1.188057 1.200756 1.215134 1.220553 1.254390 1.273720 1.283812 1.300059 1.311313 1.337479 1.344833 1.368453 1.398143 1.453012 1.497075 1.521955 1.526286 1.549659 1.615164 1.719356 1.754567 1.824193 22.318376 22.390896 22.487243 22.510850 22.547190 22.557369 22.562590 22.565069 22.578648 22.589763 22.606804 22.640003 22.657069 22.670069 22.683442 22.692278 22.695739 22.700200 22.757849 22.782175 22.795779 31.567473 41.525003 41.532852 41.573663 29.118452 29.117218 29.118329 22.049058 15.958897 15.958349 15.958672 15.958425 15.958412 15.953972 15.957322 15.953763 15.956881 15.956960 15.955707 15.955899 15.955605 15.955752 15.954214 15.955606 15.953835 15.955821 15.956119 15.954226 15.954325 2.451660 2.505833 2.395291 1.816672 1.530614 1.492184 1.555890 1.553808 1.521176 1.601376 1.622037 1.616598 1.602515 1.658457 1.653872 1.535304 1.578852 1.422129 1.477474 1.511723 1.501575 1.492788 1.324809 1.098790 1.090209 1.313577 1.284382 1.341778 1.240184 1.470040 1.155938 1.344838 1.316816 1.172404 1.354102 1.409387 1.205365 1.342411 1.314900 1.211451 1.407515 1.248983 1.207676 1.345061 1.363657 1.388989 1.122890 1.357207 1.386280 1.238067 1.279208 1.225337 1.475853 1.435503 1.490145 1.476113 1.777342 2.015385 2.022883 1.666122 1.145278 1.193229 1.696112 1.418014 2.025976 2.234580 1.681770 1.450818 1.374597 1.384661 1.469126 1.624781 1.490522 1.956837 1.444736 1.551870 1.477378 1.356294 1.317108 1.430002 1.374969 1.446550 1.352546 1.507592 1.343738 1.492429 1.164260 1.184958 1.181230 1.450659 1.317918 1.191683 1.239970 1.340718 1.377142 1.563779 1.536852 1.435401 1.246271 1.443343 1.460497 1.468574 1.453919 1.421042 1.401938 1.536808 1.518102 1.427202 1.288061 1.373162 1.247776 1.452266 1.443562 1.342656 1.378643 1.356209 1.374785 1.176338 1.400808 1.647617 1.357605 1.373591 1.461601 1.369820 1.631885 1.581307 1.443599 1.879350 1.859276 1.650909 1.888446 1.834039 1.795481 1.763231 1.664575 1.614992 1.927560 1.811748 1.749612 1.955324 1.598043 1.517940 1.607712 1.650197 1.905555 1.722528 1.991829 1.894447 1.933186 1.594738 1.996921 1.804889 2.063884 2.018544 2.122234 1.800985 1.842954 2.138210 2.136089 1.958799 2.084465 1.899472 1.938451 1.910771 2.033177 2.111722 2.239948 2.173479 2.015653 1.986428 1.897175 1.814726 1.901912 2.172109 2.088374 2.063334 2.428892 2.646985 2.418959 2.779184 2.507848 2.127706 2.000695 2.045783 2.162138 2.069462 2.545785 2.472516 2.797249 2.707143 2.449610 2.454355 2.494153 2.437382 2.755868 2.925303 2.941005 2.824094 2.800246 2.809890 2.886049 2.834678 2.928244 2.908340 2.885382 2.900862 2.882314 2.851204 2.937024 2.867172 2.843678 2.893612 2.850961 2.841519 2.926879 2.748178 2.850217 2.892076 2.932083 2.984138 2.734082 2.834004 2.820168 2.693783 2.732340 2.745247 2.727262 2.694299 2.705190 2.774201 2.616071 2.671056 2.696526 2.715228 2.703086 2.749705 2.895192 2.768621 2.810094 2.757105 3.063471 2.993789 2.947393 3.290954 2.905208 2.957926 3.075927 3.264746 3.029929 3.166518 3.689825 5.165343 5.068913 5.152444 57.408661 57.405413 57.401959 57.393288 57.410539 57.407290 57.409116 57.406441 57.409726 57.401801 57.379351 57.399751 57.394745 57.396777 57.395198 57.399681 57.395516 57.399842 57.390315 57.380370 57.387579 80.071031 105.846265 105.847160 105.843791 1.089792398768D+03 PT9608.400S 2017-11-25T18:26:24.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 N 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 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 1.13227 0.85946 0.93611 0.93062 1.35231 1.11048 1.00361 0.53688 0.32921 0.28216 1.13234 0.85942 0.94529 0.88273 1.20103 1.22125 1.01192 0.40511 0.38090 0.19470 1.13236 0.85940 0.94288 0.90557 1.32608 1.03220 1.06875 0.46031 0.23151 0.33011 1.15952 0.83072 0.83537 0.79842 0.89265 1.12226 0.95742 0.08814 0.32145 0.10688 1.17430 0.81390 0.71801 0.64177 0.85393 0.85912 0.91700 0.01377 -0.00912 0.17753 1.17441 0.81356 0.73113 0.64585 0.90511 0.91907 0.71086 0.01393 0.08817 -0.01340 1.17433 0.81406 0.72465 0.68164 0.78609 0.90087 0.94064 0.01489 0.17827 0.22659 1.17439 0.81408 0.74144 0.67108 0.97252 0.87180 0.75308 0.21773 0.09830 0.06625 1.17430 0.81416 0.72934 0.63691 0.90274 0.94242 0.79830 0.07575 0.19831 0.08729 1.17433 0.81416 0.73321 0.61104 0.84963 0.86716 0.91641 0.03684 0.14875 0.17930 1.17435 0.81374 0.74908 0.43692 0.89417 0.83340 0.88054 -0.12409 0.01232 -0.02376 1.17435 0.81376 0.75199 0.42309 0.78156 0.89366 0.93046 0.20705 -0.16096 -0.19943 1.17439 0.81412 0.74578 0.60769 0.83288 0.85200 0.91400 0.08612 0.14060 0.17881 1.17438 0.81413 0.74600 0.60418 0.91157 0.95426 0.73382 0.13247 0.19062 0.06884 1.17433 0.81392 0.75106 0.55642 0.93810 0.83021 0.87183 0.14003 0.14072 0.20757 1.17433 0.81396 0.75079 0.53359 0.77498 0.93650 0.92728 0.22816 0.10999 0.14247 1.17435 0.81397 0.75051 0.54619 0.89865 0.84602 0.88623 0.03335 0.19524 0.25703 1.17434 0.81399 0.75027 0.55378 0.76158 0.91376 0.95759 0.22266 0.00234 0.25317 1.17437 0.81407 0.75311 0.52871 0.90433 0.84217 0.87847 -0.01040 0.21669 0.17478 1.17438 0.81409 0.75420 0.52241 0.76429 0.91849 0.94087 0.23874 -0.01649 0.14139 1.17438 0.81409 0.75402 0.52110 0.92024 0.83354 0.87039 0.14104 0.11023 0.09652 1.17438 0.81409 0.75400 0.51953 0.76163 0.93245 0.92854 0.23954 0.09586 0.01287 1.17432 0.81429 0.75220 0.64745 0.94187 0.74071 0.97369 0.18038 0.06718 0.21143 1.17439 0.81412 0.75512 0.52900 0.91621 0.83946 0.86534 0.11523 0.17000 0.07021 1.17438 0.81413 0.75480 0.52690 0.76715 0.93515 0.91980 0.24162 0.12596 -0.01405 0.50619 0.22878 0.50873 0.25070 0.51319 0.26244 0.51113 0.23513 0.52060 0.27986 0.50639 0.23722 0.51318 0.28568 0.51189 0.28931 0.51250 0.28352 0.51630 0.29795 0.51608 0.27152 0.51623 0.27289 0.51608 0.29422 0.49210 0.16412 0.51230 0.18570 0.52009 0.23402 0.51450 0.20771 0.51191 0.19879 0.52025 0.24901 0.51988 0.25235 0.51982 0.25159 0.52003 0.25224 0.51847 0.27037 0.51887 0.26969 0.51647 0.25485 0.51980 0.24930 0.51985 0.25079 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 O O O N 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 -0.473119 -0.234698 -0.289162 -0.112822 -0.160193 0.011316 -0.442038 -0.380681 -0.359545 -0.330840 0.353325 0.384481 -0.346376 -0.330276 -0.424184 -0.392053 -0.401531 -0.403490 -0.276296 -0.252363 -0.235545 -0.232892 -0.503515 -0.249092 -0.245842 0.265035 0.240568 0.224371 0.253745 0.199548 0.256392 0.201142 0.198797 0.203974 0.185750 0.212399 0.210877 0.189701 0.343783 0.302002 0.245890 0.277789 0.289300 0.230743 0.227769 0.228587 0.227732 0.211152 0.211436 0.228687 0.230898 0.229364 0.00000 -9.93839 -9.93779 -9.93250 -9.93054 -9.91703 -9.91486 -9.91238 -9.91059 -9.90812 -9.90801 -9.90764 -9.90733 -9.90717 -9.90412 -9.90332 -9.90313 -9.90231 -9.90195 -9.90125 -9.89624 -0.93647 -0.93097 -0.92351 -0.83268 -0.78229 -0.77130 -0.73133 -0.69274 -0.68905 -0.67510 -0.67241 -0.66917 -0.64535 -0.62298 -0.59160 -0.57799 -0.57135 -0.55128 -0.54389 -0.53640 -0.52567 -0.50496 -0.49188 -0.47331 -0.46078 -0.44847 -0.43711 -0.43279 -0.42536 -0.41433 -0.41105 -0.40681 -0.40443 -0.40036 -0.39318 -0.38797 -0.38711 -0.38066 -0.38006 -0.37207 -0.36832 -0.36781 -0.35500 -0.34747 -0.34213 -0.33432 -0.32536 -0.32122 -0.31605 -0.31358 -0.30729 -0.30673 -0.30363 -0.29516 -0.29217 -0.29004 -0.27189 -0.26719 -0.24832 -0.24216 -0.22755 -0.22190 -0.21971 -0.21246 -0.20607 -0.19482 -0.16280 -0.04729 -0.04133 -0.03495 -0.02867 0.03455 0.04726 0.05909 0.07567 0.08623 0.09084 0.09440 0.09801 0.09925 0.10122 0.11101 0.11239 0.11677 0.12154 0.12932 0.13156 0.13492 0.13818 0.13879 0.14163 0.14472 0.15024 0.15372 0.15543 0.16103 0.16675 0.17010 0.17129 0.17587 0.17685 0.18323 0.18394 0.18494 0.19693 0.19857 0.20420 0.21072 0.21279 0.21495 0.21674 0.22206 0.22536 0.22948 0.23267 0.24344 0.24562 0.25576 0.26094 0.26293 0.26913 0.27399 0.27663 0.28249 0.28663 0.29302 0.29703 0.30453 0.31030 0.32143 0.32479 0.32759 0.33045 0.33710 0.34146 0.34168 0.34667 0.34984 0.35843 0.36013 0.36476 0.36739 0.36987 0.37365 0.37563 0.38423 0.39071 0.39183 0.39887 0.40116 0.40911 0.41126 0.41748 0.42144 0.42607 0.42660 0.43279 0.44673 0.45066 0.45747 0.46114 0.47107 0.47544 0.48240 0.49142 0.49673 0.50370 0.51151 0.52714 0.54202 0.55816 0.56537 0.57473 0.58041 0.59115 0.60126 0.60798 0.61678 0.62652 0.62794 0.63820 0.64210 0.65660 0.66161 0.67734 0.68814 0.70525 0.71323 0.72527 0.73296 0.74118 0.78038 0.78421 0.79459 0.83842 0.84439 0.85169 0.86117 0.87339 0.87884 0.89881 0.90426 0.91512 0.91952 0.92834 0.93209 0.93965 0.95711 0.96755 0.97209 0.98330 0.99091 1.00775 1.01654 1.02648 1.03322 1.04096 1.04951 1.05492 1.06302 1.07890 1.08960 1.09739 1.10431 1.11795 1.12076 1.13295 1.13562 1.13830 1.15212 1.16197 1.17492 1.18806 1.20076 1.21513 1.22055 1.25439 1.27372 1.28381 1.30006 1.31131 1.33748 1.34483 1.36845 1.39814 1.45301 1.49707 1.52196 1.52629 1.54966 1.61516 1.71936 1.75457 1.82419 22.31838 22.39090 22.48724 22.51085 22.54719 22.55737 22.56259 22.56507 22.57865 22.58976 22.60680 22.64000 22.65707 22.67007 22.68344 22.69228 22.69574 22.70020 22.75785 22.78218 22.79578 31.56747 41.52500 41.53285 41.57366 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 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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 1.13235 0.85940 0.94191 0.93492 1.34917 1.08809 0.99824 0.54146 0.31221 0.30930 1.13243 0.85935 0.94987 0.90123 1.17372 1.24797 0.97910 0.39626 0.41430 0.19221 1.13240 0.85939 0.94433 0.91663 1.30373 1.01619 1.08544 0.44486 0.23249 0.36113 1.15941 0.83085 0.82792 0.77277 0.89798 1.16703 0.94198 0.06947 0.35434 0.07881 1.17431 0.81391 0.71994 0.62334 0.84994 0.85727 0.91918 0.02408 -0.00117 0.15296 1.17449 0.81357 0.72875 0.67178 0.89591 0.90475 0.69878 0.03022 0.10391 -0.00127 1.17432 0.81405 0.72586 0.68333 0.79081 0.89760 0.94531 0.01172 0.17905 0.22368 1.17442 0.81409 0.74086 0.66884 0.95090 0.85478 0.77348 0.18387 0.08741 0.09624 1.17430 0.81418 0.73161 0.62227 0.90394 0.93978 0.80040 0.07873 0.18687 0.09142 1.17433 0.81418 0.73336 0.60738 0.84789 0.88125 0.90684 0.03962 0.15994 0.17076 1.17440 0.81381 0.74759 0.45565 0.89258 0.83398 0.85563 -0.13992 0.00468 0.02732 1.17439 0.81381 0.75100 0.44751 0.77586 0.88506 0.92291 0.21203 -0.15867 -0.21370 1.17441 0.81413 0.74398 0.61906 0.81466 0.86753 0.90300 0.08307 0.14758 0.16831 1.17441 0.81413 0.74358 0.61640 0.90645 0.95307 0.72614 0.13328 0.18379 0.07172 1.17436 0.81396 0.75012 0.57925 0.94434 0.83021 0.84612 0.14884 0.14246 0.19167 1.17436 0.81399 0.75012 0.54834 0.77000 0.92893 0.92086 0.23052 0.09909 0.14091 1.17438 0.81399 0.75133 0.55505 0.90203 0.84924 0.86199 0.02184 0.19928 0.25105 1.17437 0.81402 0.75031 0.56689 0.75760 0.90682 0.95270 0.22971 0.01413 0.24668 1.17441 0.81410 0.75313 0.53990 0.90558 0.84333 0.85640 -0.02795 0.21434 0.18847 1.17441 0.81412 0.75413 0.53461 0.75904 0.91081 0.93514 0.24299 -0.01431 0.13274 1.17441 0.81412 0.75403 0.53388 0.92609 0.83268 0.84675 0.13475 0.10281 0.11176 1.17442 0.81413 0.75394 0.53069 0.75687 0.92364 0.92285 0.24438 0.08625 0.01871 1.17437 0.81433 0.74830 0.66149 0.92619 0.74514 0.95907 0.18122 0.07933 0.21358 1.17442 0.81414 0.75522 0.54172 0.92003 0.83788 0.84336 0.09878 0.15406 0.10428 1.17442 0.81416 0.75453 0.53996 0.76115 0.93009 0.91150 0.24614 0.12606 -0.01322 0.51366 0.23053 0.51255 0.24578 0.51237 0.26522 0.51051 0.24561 0.51693 0.29556 0.51215 0.24408 0.50978 0.29722 0.50950 0.29883 0.51389 0.27919 0.51217 0.29992 0.51610 0.27182 0.51603 0.27222 0.51240 0.30214 0.48656 0.16744 0.51291 0.19646 0.51639 0.24470 0.51376 0.21620 0.51198 0.20162 0.51631 0.25663 0.51629 0.25954 0.51606 0.25830 0.51635 0.26023 0.51208 0.27790 0.51238 0.28255 0.51410 0.25597 0.51592 0.25549 0.51604 0.25795 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 O O O N 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 -0.467044 -0.246441 -0.296589 -0.100561 -0.133759 -0.020892 -0.445729 -0.344891 -0.343503 -0.335556 0.334276 0.389788 -0.335721 -0.322973 -0.421342 -0.377121 -0.380180 -0.413232 -0.261699 -0.243679 -0.231281 -0.225866 -0.503014 -0.243895 -0.244804 0.255810 0.241665 0.222409 0.243879 0.187508 0.243766 0.192995 0.191677 0.206916 0.187910 0.212081 0.211754 0.185454 0.346001 0.290628 0.238909 0.270035 0.286402 0.227056 0.224178 0.225631 0.223420 0.210022 0.205064 0.229936 0.228589 0.226012 0.00000 -6.72904747e-01 -8.38720435e-01 3.26320797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7104 -2.1318 0.8294 2.8562 -163.0741 -135.1551 -142.1749 -2.3235 5.8820 0.7191 -16.2727 11.6462 4.6265 -2.3235 5.8820 0.7191 -187.9210 14.5574 -12.4260 -13.2545 -37.3772 41.7397 -2.9473 6.5552 -8.7892 5.4366 -8510.6075 -3594.7899 -1027.2866 66.6606 166.5549 -171.8716 -91.7469 -46.8183 -152.4504 -1883.4094 -1400.7332 -766.5658 43.4167 38.0141 -12.9798 0 -1095.3531336 3.784E-9 1.863E-5 -12.0983674,8.6587009,3.4396665,-1.7274947,4.373093,0.5346258 C01 [X(C21H27N1O3)] -0.6729047 -0.8387204 0.3263208 @ 0.000029922 -0.000068023 -0.000002775 -0.000014219 -0.000020500 -0.000019597 -0.000017767 -0.000006471 -0.000035689 0.000012310 -0.000100217 -0.000027713 0.000014426 -0.000010354 0.000025639 0.000008144 0.000009163 -0.000006116 -0.000063101 0.000054400 -0.000003308 0.000004772 0.000032208 0.000038178 -0.000008817 0.000031020 -0.000004712 0.000034908 0.000050769 0.000015545 0.000029846 0.000018437 0.000044531 -0.000003127 0.000000237 -0.000046168 0.000028464 0.000040146 0.000027213 -0.000025372 -0.000003605 -0.000040374 0.000004181 0.000003668 -0.000006316 -0.000006113 -0.000010802 0.000020610 -0.000001172 0.000004671 0.000002280 -0.000011509 0.000013039 0.000021466 -0.000013869 0.000000574 0.000006344 -0.000004601 0.000012041 0.000008778 -0.000002633 0.000008425 0.000001182 0.000006764 0.000006610 -0.000007769 0.000004067 -0.000008058 0.000000551 0.000004453 -0.000000886 0.000008201 0.000005262 0.000001208 0.000005235 0.000003229 -0.000009264 -0.000022730 0.000006373 -0.000013458 0.000004554 0.000016559 -0.000023566 -0.000006656 -0.000008110 0.000003764 0.000008926 -0.000008687 0.000015824 -0.000018035 -0.000009102 -0.000010603 -0.000005239 0.000006504 -0.000006084 -0.000000567 -0.000002692 -0.000010963 -0.000006948 0.000004758 -0.000007356 -0.000002343 -0.000002750 -0.000019019 -0.000008245 -0.000004896 -0.000008243 -0.000008451 0.000004780 -0.000006372 -0.000000434 0.000010471 -0.000010727 0.000000791 -0.000018345 0.000000766 0.000015118 -0.000004388 0.000001479 0.000005233 -0.000001151 0.000008857 0.000002698 -0.000000292 0.000003055 0.000007616 0.000006680 0.000002466 -0.000014285 -0.000006969 0.000008361 0.000003517 0.000001571 0.000005023 0.000006926 0.000003483 0.000001458 0.000007371 0.000004939 -0.000000383 0.000000252 -0.000007712 -0.000007999 -0.000007634 -0.000007605 0.000001556 -0.000004071 -0.000007304 0.000013995 0.000007384 0.000000685 0.000012233 0.000006386 0.000004754 -0.000002499 0.000003650 314.2295999999998 AuxInfo=1/0/N:23,24,25,19,21,20,22,15,17,16,18,9,10,13,14,7,8,11,12,5,6,4,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3/rA:52OOONCCCCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s3s5;s4;s4;s6;s6;s2s9;s2s10;s11;s12;s11;s12;s15;s16;s17;s18;s3;s19s21;s20s22;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000214075 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:23,24,25,19,21,20,22,15,17,16,18,9,10,13,14,7,8,11,12,5,6,4,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3/rA:52OOONCCCCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s3s5;s4;s4;s6;s6;s2s9;s2s10;s11;s12;s11;s12;s15;s16;s17;s18;s3;s19s21;s20s22;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16317.inp" -scrdir="/scratch/" chk=000214075-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214075 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000063 0.067063 0.023979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.414866e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2266.3437476638 304 708 304 92 92 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 52 52 52 1.00e+00 60 F C21H27NO3 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 0 314.2295999999998 AuxInfo=1/0/N:23,24,25,19,21,20,22,15,17,16,18,9,10,13,14,7,8,11,12,5,6,4,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3/rA:52OOONCCCCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s3s5;s4;s4;s6;s6;s2s9;s2s10;s11;s12;s11;s12;s15;s16;s17;s18;s3;s19s21;s20s22;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2894261 0.1551330 0.1163401 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= 20910 NPrTT= 105717 LenC2= 18269 LenP2D= 56370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.98D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 292 293 293 293 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1095.00297984747 -1095.11295380131 -0.109973953842 -1095.32516256970 -0.212208768394 -1095.34058744989 -0.015424880190 -1095.35120670452 -0.010619254622 -1095.35281007905 -0.001603374537 -1095.35286919469 -0.000059115637 -1095.35287768798 -0.000008493287 -1095.35307593643 -0.000198248457 -1095.35308260806 -0.000006671622 -1095.35308103009 0.000001577962 -1095.35308296892 -0.000001938823 -1095.35308298018 -0.000000011260 -1095.35308298062 -0.000000000443 -1095.35308298074 -0.000000000120 -1095.35308298074 -0.000000000005 -1095.35308298 16 1.089792517845e+03 -7.085057149554e+03 2.633567801064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523268 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= 770000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 3.76D+02 6.80D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 6.75D+01 1.52D+00. 156 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 3.10D-01 5.78D-02. 156 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 9.31D-05 6.82D-04. 94 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 1.78D-08 1.16D-05. 5 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 1.92D-12 8.40D-08. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.29D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 726 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.140 -6.291 260.038 1.915 -16.488 199.713 368.645 -8.465 445.018 -3.273 -56.940 415.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10576.700S 2017-11-25T19:10:50.000+01:00 -18.76606 -18.76564 -18.75043 -13.98680 -9.97384 -9.93838 -9.93778 -9.93249 -9.93054 -9.91705 -9.91486 -9.91237 -9.91059 -9.90812 -9.90802 -9.90763 -9.90734 -9.90718 -9.90413 -9.90331 -9.90315 -9.90231 -9.90195 -9.90125 -9.89625 -0.93648 -0.93097 -0.92351 -0.83268 -0.78230 -0.77131 -0.73133 -0.69274 -0.68905 -0.67511 -0.67242 -0.66916 -0.64535 -0.62298 -0.59160 -0.57799 -0.57135 -0.55129 -0.54389 -0.53640 -0.52567 -0.50496 -0.49188 -0.47331 -0.46078 -0.44847 -0.43711 -0.43278 -0.42536 -0.41433 -0.41105 -0.40681 -0.40444 -0.40036 -0.39318 -0.38797 -0.38711 -0.38066 -0.38006 -0.37208 -0.36832 -0.36780 -0.35500 -0.34746 -0.34213 -0.33433 -0.32538 -0.32122 -0.31606 -0.31358 -0.30730 -0.30673 -0.30363 -0.29517 -0.29217 -0.29004 -0.27189 -0.26719 -0.24831 -0.24217 -0.22757 -0.22189 -0.21971 -0.21245 -0.20607 -0.19482 -0.16280 -0.04730 -0.04134 -0.03495 -0.02867 0.03456 0.04726 0.05909 0.07566 0.08623 0.09085 0.09440 0.09801 0.09924 0.10122 0.11100 0.11239 0.11677 0.12154 0.12933 0.13156 0.13491 0.13817 0.13879 0.14164 0.14472 0.15025 0.15373 0.15544 0.16103 0.16675 0.17010 0.17129 0.17587 0.17685 0.18323 0.18394 0.18494 0.19693 0.19857 0.20420 0.21072 0.21279 0.21494 0.21674 0.22206 0.22536 0.22948 0.23267 0.24344 0.24561 0.25575 0.26094 0.26291 0.26911 0.27398 0.27662 0.28248 0.28664 0.29301 0.29703 0.30453 0.31029 0.32143 0.32481 0.32759 0.33045 0.33710 0.34146 0.34168 0.34666 0.34984 0.35843 0.36013 0.36476 0.36740 0.36986 0.37364 0.37562 0.38423 0.39072 0.39181 0.39888 0.40114 0.40911 0.41125 0.41749 0.42143 0.42608 0.42658 0.43279 0.44674 0.45068 0.45746 0.46114 0.47106 0.47544 0.48241 0.49141 0.49674 0.50369 0.51152 0.52714 0.54200 0.55816 0.56536 0.57473 0.58042 0.59114 0.60128 0.60798 0.61677 0.62654 0.62796 0.63820 0.64211 0.65658 0.66163 0.67732 0.68814 0.70525 0.71324 0.72526 0.73296 0.74120 0.78042 0.78421 0.79461 0.83842 0.84439 0.85170 0.86117 0.87340 0.87883 0.89881 0.90426 0.91512 0.91952 0.92834 0.93208 0.93964 0.95711 0.96755 0.97209 0.98329 0.99091 1.00776 1.01654 1.02647 1.03321 1.04096 1.04951 1.05492 1.06301 1.07889 1.08959 1.09739 1.10431 1.11796 1.12077 1.13295 1.13562 1.13829 1.15212 1.16198 1.17493 1.18806 1.20076 1.21513 1.22055 1.25440 1.27372 1.28381 1.30005 1.31132 1.33747 1.34484 1.36846 1.39814 1.45301 1.49709 1.52195 1.52630 1.54966 1.61518 1.71936 1.75456 1.82421 22.31837 22.39089 22.48725 22.51086 22.54719 22.55736 22.56259 22.56507 22.57865 22.58976 22.60681 22.64001 22.65707 22.67007 22.68344 22.69227 22.69574 22.70020 22.75785 22.78217 22.79577 31.56747 41.52500 41.53285 41.57366 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 O O O N 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 -0.467111 -0.246434 -0.296658 -0.100627 -0.132996 -0.020916 -0.445972 -0.344810 -0.343331 -0.335558 0.333941 0.389840 -0.335796 -0.322924 -0.421274 -0.377102 -0.380183 -0.413241 -0.261676 -0.243594 -0.231243 -0.225903 -0.502911 -0.243869 -0.244826 0.255608 0.241680 0.222410 0.243855 0.187427 0.243730 0.192935 0.191654 0.206904 0.187919 0.212110 0.211739 0.185450 0.346007 0.290615 0.238895 0.270047 0.286390 0.227070 0.224138 0.225625 0.223418 0.209994 0.205034 0.229903 0.228590 0.226025 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 O O O N C C C C C C C C C C C C C C C C C C C C C -0.121104 -0.246434 -0.296658 -0.100627 0.122612 -0.020916 0.018119 0.086471 0.093334 0.063001 0.333941 0.389840 0.064232 0.074265 -0.130658 -0.138207 -0.110136 -0.126851 -0.034606 -0.019455 -0.005617 -0.002485 0.142019 -0.015279 -0.018800 0.00000 6.76658112e-01 -7.95780309e-01 -4.14919584e-01 2.47140253e+02 -6.29135050e+00 2.60037988e+02 1.91543964e+00 -1.64878879e+01 1.99713222e+02 -7.4816 -6.4094 -0.0006 -0.0004 0.0006 6.1757 28.4846 32.8929 36.8015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3725 32.8819 36.7648 40.5005 49.3922 54.7519 60.7227 75.0369 94.5946 111.0727 149.6236 176.0505 186.3699 207.6099 213.0752 219.8924 239.1012 253.1271 256.3906 262.1789 285.0341 288.6298 314.1698 318.3945 350.3583 396.8163 401.2452 405.7754 416.3758 439.9939 459.1472 470.4956 501.6778 533.3333 559.7721 593.3226 615.8804 616.4552 631.9052 649.6257 703.8000 708.8994 718.0839 761.4109 771.0886 788.5017 810.0356 840.0255 856.8230 858.8192 863.0011 882.1054 891.2583 902.8489 919.3647 928.2778 938.6549 960.2718 980.2339 983.5252 989.8551 992.3103 999.3998 1000.6339 1006.8971 1027.7140 1029.3150 1031.3683 1037.3848 1050.2133 1053.6007 1076.2076 1082.6092 1087.2491 1102.7881 1108.8212 1116.6319 1121.5817 1144.4309 1149.5438 1154.4335 1159.8338 1171.3182 1172.6691 1188.6072 1190.7285 1193.7247 1201.5828 1225.5476 1242.3935 1264.0575 1271.3522 1284.3566 1293.7744 1300.1386 1320.4325 1321.8499 1330.1232 1334.8474 1340.9310 1364.8929 1371.2730 1378.7356 1379.2340 1381.0038 1394.1041 1430.1537 1434.0611 1436.3574 1442.1429 1445.1682 1448.5087 1450.9341 1456.7369 1456.8155 1473.7008 1477.9802 1479.4095 1484.8517 1588.9015 1591.2206 1608.6944 1612.2482 2859.6333 2867.9861 2898.1959 2915.5621 2930.5261 2945.3971 2950.2368 3000.4029 3004.9689 3006.7990 3019.6926 3025.9023 3053.6961 3076.7151 3080.2721 3100.3666 3118.2526 3122.1994 3126.7968 3130.4419 3140.1423 3142.5399 3149.9063 3157.9869 3163.3305 3175.0073 3562.4109 4.8615 3.8746 3.9273 3.4068 4.1592 3.5310 4.5477 3.8865 4.2205 2.1462 3.8403 6.1958 3.1736 2.8452 3.1034 1.8123 1.9438 3.4493 1.3985 2.5849 4.7828 5.0525 2.3701 2.3689 3.7979 1.9679 2.8366 2.8420 3.8266 5.1192 3.2523 3.0139 3.8379 3.4472 3.5197 2.1765 6.3735 6.4166 5.1112 4.3223 1.8666 1.7290 3.6283 1.7883 2.4868 3.0160 3.8008 1.6137 1.2842 1.5180 2.2936 3.0272 2.9799 2.6378 2.0828 1.6620 1.5576 2.3902 1.4176 1.7907 6.0035 2.6307 1.3344 1.3711 2.6558 2.2138 2.1901 2.2537 2.8430 7.7020 2.0669 2.2508 1.6236 2.5951 1.8539 1.9095 2.0259 1.8422 2.1279 2.5261 2.4264 1.7189 1.0563 1.0657 1.1724 1.5831 1.4437 1.1947 1.1674 1.1383 1.3282 1.3389 1.5902 1.3930 1.4482 1.2498 1.3873 1.2788 1.3272 1.2486 1.3624 1.3557 1.4407 5.1198 6.7499 1.3674 1.1649 2.1130 2.2361 1.0824 1.0801 1.0956 1.0968 1.0582 1.0867 1.0812 1.1035 2.1858 2.0565 5.8582 6.3244 5.9094 5.9636 1.0704 1.0693 1.0670 1.0612 1.0358 1.0670 1.0670 1.0939 1.0947 1.0943 1.0902 1.0906 1.0893 1.0955 1.0970 1.0978 1.0855 1.0847 1.0878 1.0880 1.0937 1.0926 1.0959 1.0985 1.1015 1.0957 1.0659 0.0023 0.0025 0.0031 0.0033 0.0060 0.0062 0.0099 0.0129 0.0223 0.0156 0.0507 0.1131 0.0649 0.0723 0.0830 0.0516 0.0655 0.1302 0.0542 0.1047 0.2289 0.2480 0.1378 0.1415 0.2747 0.1826 0.2691 0.2757 0.3909 0.5839 0.4040 0.3931 0.5691 0.5777 0.6498 0.4514 1.4244 1.4367 1.2025 1.0747 0.5448 0.5119 1.1023 0.6109 0.8712 1.1048 1.4694 0.6709 0.5555 0.6597 1.0065 1.3878 1.3946 1.2669 1.0372 0.8438 0.8086 1.2986 0.8025 1.0206 3.4657 1.5262 0.7853 0.8089 1.5864 1.3776 1.3671 1.4125 1.8026 5.0050 1.3519 1.5359 1.1212 1.8074 1.3284 1.3833 1.4883 1.3654 1.6421 1.9667 1.9052 1.3623 0.8539 0.8635 0.9759 1.3224 1.2121 1.0162 1.0331 1.0352 1.2504 1.2751 1.5455 1.3738 1.4423 1.2839 1.4282 1.3331 1.3933 1.3228 1.4953 1.5020 1.6136 5.7382 7.5847 1.5658 1.4038 2.5603 2.7181 1.3264 1.3290 1.3543 1.3604 1.3231 1.3589 1.3835 1.4203 2.8187 2.6714 8.7138 9.4347 9.0103 9.1331 5.1571 5.1820 5.2803 5.3151 5.2411 5.4538 5.4716 5.8020 5.8243 5.8289 5.8570 5.8834 5.9851 6.1097 6.1323 6.2174 6.2185 6.2297 6.2662 6.2818 6.3540 6.3576 6.4065 6.4549 6.4939 6.5079 7.9698 0.0313 0.3542 0.2141 0.2829 0.0963 0.1135 0.0065 0.1055 0.9685 16.3531 2.9102 1.2558 5.1461 5.3503 4.1581 14.4296 4.8222 10.7376 118.1441 10.0939 12.4118 8.0231 4.6261 12.5732 26.5045 0.6253 0.5450 1.6891 0.3030 5.2334 7.6340 4.9698 1.2236 6.5107 2.3826 0.8592 0.0848 0.0350 16.8542 21.0394 44.1527 66.7638 15.7670 58.8615 30.4599 15.5016 30.6212 0.3341 0.1359 2.7242 3.0149 37.4229 10.8108 5.6700 12.9299 11.9065 7.1022 25.9499 0.2384 0.3432 0.5028 0.9641 0.9966 0.0988 27.2715 7.1134 13.3551 6.7968 39.9969 94.5196 23.0184 0.9595 2.3133 33.0192 4.7553 3.9060 24.8132 0.4976 41.5508 55.2581 5.6556 3.3431 0.1963 0.5448 1.2574 4.0025 7.5562 8.6952 13.9485 3.5776 24.6128 5.5377 7.0089 12.8770 12.0391 1.5866 22.6048 4.3444 3.5017 6.1688 0.3973 1.4431 4.1665 0.0733 1.9677 6.1261 2.9199 6.8630 21.2546 2.0029 0.2098 6.0541 26.7583 6.9313 9.9398 10.6207 5.1144 25.6580 13.5828 1.6743 0.5032 8.0231 3.7405 41.3114 96.3766 94.4074 72.5697 88.8362 31.4864 120.0578 40.1871 53.2543 5.7670 24.2173 37.3068 10.1770 43.5573 38.0456 26.9421 4.7909 0.9803 3.5531 11.4865 31.3114 7.1660 18.9328 29.2236 32.9230 8.4512 5.6360 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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