Gaussian 09 GINC-KIMIK2026 CBGUSER 000055701 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.2075999999998 1 1 AuxInfo=1/0/N:22,9,10,15,24,23,20,21,19,18,17,6,7,11,16,8,14,13,12,5,1,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.4,22.1/rA:50OOOO1N4CCCCCCC3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s5;s2s8;s3s4s7;s2;s13;s3;s14;s13;s14;s16;s17s19;s16;s15;s18;s21s23;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s15;s15;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24319.inp" -scrdir="/scratch/" chk=000055701.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000055701 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 16 16 16 16 14 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 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 22 23 23 24 8 38 11 13 12 15 12 6 7 9 10 8 25 26 12 27 28 11 29 30 31 32 33 34 35 36 37 14 17 16 18 22 39 40 19 21 20 41 23 42 20 43 44 24 45 46 47 48 24 49 50 1.4285 0.9725 1.4244 1.366 1.3656 1.4313 1.2233 1.4843 1.5347 1.5349 1.5349 1.525 1.098 1.0946 1.5023 1.0931 1.0975 1.5258 1.0928 1.093 1.094 1.0968 1.0931 1.094 1.0947 1.097 1.0953 1.4044 1.3952 1.4152 1.4044 1.5139 1.0957 1.0957 1.4044 1.4045 1.3919 1.0864 1.3952 1.0878 1.3952 1.0881 1.0862 1.3952 1.088 1.0952 1.0949 1.0935 1.3917 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 12 6 6 6 7 7 9 5 5 5 8 8 25 5 5 5 12 12 27 1 1 1 6 6 11 5 5 5 30 30 31 5 5 5 33 33 34 2 2 2 8 8 36 3 3 4 2 2 14 13 13 16 3 3 3 22 22 39 14 14 19 13 13 20 14 14 23 16 16 20 17 17 19 16 16 24 15 15 15 46 46 47 18 18 24 21 21 23 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 38 13 15 7 9 10 9 10 10 8 25 26 25 26 26 12 27 28 27 28 28 6 11 29 11 29 29 30 31 32 31 32 32 33 34 35 34 35 35 8 36 37 36 37 37 4 7 7 14 17 17 16 18 18 22 39 40 39 40 40 19 21 21 20 41 41 23 42 42 20 43 43 19 44 44 24 45 45 46 47 48 47 48 48 24 49 49 23 50 50 107.4895 116.9035 115.4775 110.8034 110.7808 110.7912 108.1216 108.1179 108.1175 111.0132 106.6525 109.8599 109.7325 112.2401 107.1146 111.1036 111.0604 107.4627 112.31 108.3056 106.3245 108.5145 109.1909 106.4108 114.0355 112.0738 106.3193 110.6978 109.6732 107.1256 114.9759 105.9837 108.0015 109.2466 109.0 107.7079 111.2508 109.3007 110.2589 108.6924 108.6855 111.1181 109.9782 109.0957 109.2601 125.9781 108.8662 125.1557 121.3594 117.9486 120.6919 119.2662 121.4571 119.2767 109.0085 109.4757 109.4194 109.7624 109.7338 109.4263 119.2823 119.2793 121.4384 120.0376 121.2771 118.6715 120.6762 121.1487 118.1752 120.6822 120.5364 118.7813 120.0398 120.0206 119.9388 120.6722 120.5432 118.7846 110.5758 110.5977 110.9839 106.8211 108.8644 108.8824 120.0466 119.9528 120.0006 120.049 119.94 120.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 13 13 13 11 11 15 15 12 12 12 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 5 5 5 25 25 25 26 26 26 5 5 27 27 28 28 1 1 1 6 6 6 29 29 29 2 2 17 17 2 2 14 14 13 13 18 18 13 13 16 16 3 3 3 39 39 39 40 40 40 14 14 21 21 14 14 19 19 13 13 41 41 14 14 42 42 16 16 43 43 16 16 45 45 18 18 49 49 1 1 1 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 8 8 8 11 11 11 13 13 12 12 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 22 22 22 22 22 22 22 22 22 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 20 20 20 20 24 24 24 24 24 24 24 24 6 11 29 8 36 37 14 17 4 7 22 39 40 8 25 26 8 25 26 8 25 26 12 27 28 12 27 28 12 27 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 11 29 1 11 29 1 11 29 3 4 3 4 3 4 2 36 37 2 36 37 2 36 37 16 18 16 18 20 41 20 41 19 21 19 21 23 42 23 42 46 47 48 46 47 48 46 47 48 20 43 20 43 24 45 24 45 19 44 19 44 24 49 24 49 17 44 17 44 23 50 23 50 21 50 21 50 179.1364 54.2909 -60.0817 179.0926 59.4109 -60.8476 -120.0469 59.9988 0.0093 -179.9249 179.994 59.9177 -59.9984 62.1868 -178.314 -62.5523 -57.8169 61.6823 177.444 -177.8074 -58.3082 57.4535 61.6003 -64.1779 179.9167 -176.8199 57.4018 -58.5036 -59.9899 174.2319 58.3265 85.7471 -42.1635 -159.1378 -35.8466 -163.7572 79.2685 -152.6769 79.4125 -37.5618 -50.2261 -171.9786 68.3932 71.3716 -50.3808 -170.0091 -171.7957 66.4519 -53.1764 58.928 -179.1398 -58.2856 -58.7121 63.2202 -175.9257 -177.6881 -55.7559 65.0983 -91.9292 88.1359 33.1506 -146.7843 150.2647 -29.6702 -60.1417 58.7311 178.5508 178.2994 -62.8278 56.9919 54.2902 173.1629 -67.0174 -179.9619 0.0374 -0.0088 179.9905 179.9815 1.3504 0.0269 -178.6043 -0.0148 -179.9948 179.9859 0.0059 -179.9916 0.0157 0.0077 -179.985 58.9867 -59.1317 179.9088 178.886 60.7675 -60.192 -60.8265 -178.945 60.0956 0.0208 179.9427 -179.9997 -0.0778 -0.0199 179.9905 -179.9995 0.011 -0.021 -179.6986 178.6456 -1.032 -0.0075 179.9945 179.9854 -0.0126 -0.0029 179.6749 -179.9262 -0.2483 0.0204 -179.994 -179.9899 -0.0043 -0.0065 -179.9922 179.9915 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16050 LenP2D= 49113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.16D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00124 0.00256 0.00281 0.00336 0.00455 0.00502 0.00583 0.00835 0.01317 0.01364 0.01405 0.01959 0.01996 0.02001 0.02071 0.02088 0.02092 0.02098 0.02106 0.02149 0.02162 0.02168 0.02168 0.02172 0.02179 0.02217 0.02250 0.03945 0.04079 0.04515 0.04707 0.04805 0.05067 0.05135 0.05284 0.05426 0.05457 0.05546 0.05605 0.05706 0.05873 0.05885 0.05913 0.05986 0.05998 0.06319 0.06743 0.07527 0.08869 0.09473 0.10979 0.11296 0.12473 0.12988 0.13208 0.13574 0.14891 0.15315 0.15579 0.15777 0.15912 0.15987 0.15997 0.16000 0.16000 0.16002 0.16010 0.16013 0.16022 0.16061 0.16076 0.16156 0.16429 0.16563 0.17314 0.19035 0.20866 0.21896 0.22007 0.22045 0.22445 0.22586 0.23461 0.24068 0.24409 0.24525 0.24835 0.25210 0.26211 0.26922 0.27614 0.28319 0.29010 0.29711 0.30551 0.31394 0.31980 0.32811 0.33530 0.33917 0.34024 0.34031 0.34141 0.34165 0.34184 0.34196 0.34237 0.34247 0.34333 0.34382 0.34393 0.34415 0.34450 0.34586 0.34673 0.34808 0.35035 0.35042 0.35092 0.35227 0.35260 0.35264 0.35338 0.37899 0.38753 0.41107 0.41331 0.41578 0.41901 0.42794 0.43574 0.44187 0.45178 0.45676 0.45800 0.46360 0.46644 0.46670 0.50062 0.51040 0.52697 0.53590 0.92486 RFO step: Lambda=-1.17721420D-08. 1 2 0.00109009 0.00000080 0.00000055 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.77198 1.88303 2.76289 2.69361 2.57830 2.87431 2.37335 2.94221 2.89679 2.90802 2.89652 2.89918 2.08522 2.07993 2.89790 2.08597 2.08443 2.91143 2.09599 2.07624 2.08035 2.08101 2.07598 2.08095 2.08029 2.09725 2.09405 2.71776 2.63777 2.73746 2.70709 2.87341 2.08579 2.08592 2.71261 2.70951 2.70440 2.06730 2.64100 2.06718 2.63280 2.06959 2.06835 2.63867 2.07090 2.08353 2.08353 2.08766 2.70279 2.06965 2.06904 1.86313 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0.00000 -0.00002 0.00001 0.00002 -0.00006 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00007 0.00007 0.00003 -0.00006 -0.00004 -0.00004 0.00002 0.00008 0.00004 0.00002 0.00002 0.00004 0.00000 -0.00002 -0.00006 0.00000 0.00006 -0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00009 0.00005 -0.00003 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00015 -0.00023 -0.00020 0.00047 0.00045 0.00048 -0.00020 -0.00022 0.00001 0.00005 0.00178 0.00185 0.00188 -0.00007 -0.00010 -0.00006 -0.00006 -0.00009 -0.00005 -0.00005 -0.00008 -0.00004 -0.00014 -0.00020 -0.00016 -0.00011 -0.00018 -0.00014 -0.00018 -0.00025 -0.00021 -0.00008 0.00002 -0.00001 -0.00010 -0.00001 -0.00004 -0.00005 0.00004 0.00002 0.00001 0.00005 0.00005 0.00005 0.00009 0.00009 -0.00001 0.00002 0.00002 -0.00003 0.00004 0.00005 -0.00008 -0.00002 0.00000 0.00002 0.00009 0.00010 0.00022 0.00026 0.00024 0.00028 0.00025 0.00029 0.00024 0.00028 0.00019 0.00018 0.00022 0.00013 0.00017 0.00021 0.00013 0.00004 0.00005 0.00006 0.00007 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00002 -0.00005 -0.00003 0.00000 0.00002 0.00002 0.00003 0.00010 0.00007 0.00008 -0.00001 -0.00004 -0.00003 -0.00002 -0.00004 -0.00004 0.00000 -0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 0.00004 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 2.77200 1.88303 2.76282 2.69360 2.57822 2.87432 2.37340 2.94194 2.89683 2.90805 2.89661 2.89922 2.08522 2.07993 2.89787 2.08598 2.08442 2.91142 2.09599 2.07624 2.08036 2.08099 2.07598 2.08094 2.08029 2.09726 2.09406 2.71777 2.63775 2.73743 2.70709 2.87339 2.08580 2.08592 2.71262 2.70951 2.70442 2.06730 2.64099 2.06718 2.63279 2.06959 2.06835 2.63866 2.07089 2.08353 2.08352 2.08767 2.70280 2.06965 2.06904 1.86313 2.05965 2.05263 1.97175 1.90855 1.88894 1.87095 1.93095 1.89121 2.00426 1.83483 1.86051 1.93596 1.90126 1.92465 1.98890 1.87000 1.87895 1.92604 1.90942 1.88733 1.90163 1.91877 1.91153 1.93079 1.92787 1.87316 1.88578 1.88982 1.89565 1.92572 1.95019 1.91523 1.90370 1.89785 1.89228 1.93323 1.92321 1.91290 1.79556 1.92462 1.94003 1.93955 1.94572 1.91590 2.19891 1.89115 2.19309 2.00297 2.14971 2.13051 2.05322 2.14583 2.08413 1.86244 1.86964 1.86911 1.97688 1.97627 1.90291 2.08918 2.07050 2.12350 2.08303 2.12634 2.07381 2.10196 2.08163 2.09949 2.10322 2.07796 2.10200 2.10711 2.07510 2.10098 2.11106 2.07148 2.10064 1.94403 1.94398 1.90344 1.89886 1.88594 1.88581 2.10150 2.09588 2.08579 2.09717 2.09770 2.08830 2.81079 0.69221 -1.36188 3.07686 1.00698 -1.12199 -3.13239 0.00768 -0.01144 3.12139 3.13189 1.00951 -1.02991 0.64378 2.77641 -1.46344 -1.43824 0.69439 2.73773 2.78812 -1.36244 0.68090 1.03944 -1.09628 -3.12271 -3.14014 1.00733 -1.01910 -1.08135 3.06612 1.03969 0.98701 -1.09880 3.10554 -1.15627 3.04111 0.96226 3.04241 0.95661 -1.12224 -1.11497 3.05823 0.97953 1.05397 -1.05602 -3.13472 3.10033 0.99035 -1.08836 0.85948 2.97071 -1.24101 -1.21746 0.89377 2.96524 2.94416 -1.22779 0.84368 3.04013 -0.11019 -1.13841 1.99446 0.93606 -2.21426 -0.93478 1.12462 -3.01516 -3.03581 -0.97641 1.16700 1.14298 -3.08080 -0.93740 3.12492 -0.01910 -0.01517 3.12399 -3.13025 0.01452 0.00971 -3.12870 0.00941 -3.13534 -3.12984 0.00859 3.13604 -0.02042 -0.00802 3.11870 1.05964 -1.06379 3.13962 3.11259 0.98916 -1.09062 -0.99232 -3.11574 1.08766 0.00148 3.13964 -3.13685 0.00130 -0.00268 3.14077 3.13568 -0.00405 0.00186 -3.14130 3.14036 -0.00279 0.00141 3.13894 -3.12516 0.01237 -0.00734 3.13584 3.13774 -0.00227 -0.00394 -3.14138 3.13576 -0.00168 0.00465 -3.14107 -3.13291 0.00456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000005 0.008035 0.001090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.599805e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 22 23 23 24 8 38 11 13 12 15 12 6 7 9 10 8 25 26 12 27 28 11 29 30 31 32 33 34 35 36 37 14 17 16 18 22 39 40 19 21 20 41 23 42 20 43 44 24 45 46 47 48 24 49 50 1.4669 0.9965 1.4621 1.4254 1.3644 1.521 1.2559 1.557 1.5329 1.5389 1.5328 1.5342 1.1035 1.1007 1.5335 1.1039 1.103 1.5407 1.1092 1.0987 1.1009 1.1012 1.0986 1.1012 1.1008 1.1098 1.1081 1.4382 1.3959 1.4486 1.4325 1.5205 1.1038 1.1038 1.4354 1.4338 1.4311 1.094 1.3976 1.0939 1.3932 1.0952 1.0945 1.3963 1.0959 1.1026 1.1026 1.1047 1.4303 1.0952 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 12 6 6 6 7 7 9 5 5 5 8 8 25 5 5 5 12 12 27 1 1 1 6 6 11 5 5 5 30 30 31 5 5 5 33 33 34 2 2 2 8 8 36 3 3 4 2 2 14 13 13 16 3 3 3 22 22 39 14 14 19 13 13 20 14 14 23 16 16 20 17 17 19 16 16 24 15 15 15 46 46 47 18 18 24 21 21 23 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 38 13 15 7 9 10 9 10 10 8 25 26 25 26 26 12 27 28 27 28 28 6 11 29 11 29 29 30 31 32 31 32 32 33 34 35 34 35 35 8 36 37 36 37 37 4 7 7 14 17 17 16 18 18 22 39 40 39 40 40 19 21 21 20 41 41 23 42 42 20 43 43 19 44 44 24 45 45 46 47 48 47 48 48 24 49 49 23 50 50 106.7493 118.0096 117.6057 112.9714 109.3503 108.2268 107.1992 110.6361 108.3604 114.8362 105.1229 106.5956 110.9263 108.9365 110.2756 113.9565 107.1438 107.6569 110.3502 109.402 108.1373 108.9545 109.936 109.5264 110.6235 110.46 107.3244 108.0483 108.2792 108.6131 110.3393 111.7337 109.733 109.0778 108.7411 108.4218 110.7644 110.187 109.5987 102.8766 110.2715 111.1531 111.128 111.4825 109.7765 125.9881 108.3518 125.658 114.7609 123.1702 122.0689 117.6415 122.9473 119.4111 106.7081 107.1273 107.089 113.2691 113.2293 109.0295 119.7009 118.6308 121.668 119.3485 121.8296 118.8216 120.434 119.2698 120.2907 120.506 119.0593 120.4344 120.7287 118.8955 120.3757 120.9554 118.6875 120.3571 111.3846 111.381 109.059 108.796 108.0574 108.0494 120.4074 120.0843 119.5079 120.1591 120.1885 119.652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 13 13 13 11 11 15 15 12 12 12 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 5 5 5 25 25 25 26 26 26 5 5 27 27 28 28 1 1 1 6 6 6 29 29 29 2 2 17 17 2 2 14 14 13 13 18 18 13 13 16 16 3 3 3 39 39 39 40 40 40 14 14 21 21 14 14 19 19 13 13 41 41 14 14 42 42 16 16 43 43 16 16 45 45 18 18 49 1 1 1 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 8 8 8 11 11 11 13 13 12 12 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 22 22 22 22 22 22 22 22 22 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 20 20 20 20 24 24 24 24 24 24 24 6 11 29 8 36 37 14 17 4 7 22 39 40 8 25 26 8 25 26 8 25 26 12 27 28 12 27 28 12 27 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 11 29 1 11 29 1 11 29 3 4 3 4 3 4 2 36 37 2 36 37 2 36 37 16 18 16 18 20 41 20 41 19 21 19 21 23 42 23 42 46 47 48 46 47 48 46 47 48 20 43 20 43 24 45 24 45 19 44 19 44 24 49 24 49 17 44 17 44 23 50 23 50 21 50 21 161.0549 39.6739 -78.0183 176.2638 57.6699 -64.3128 -179.4614 0.4528 -0.6562 178.8394 179.3424 57.7345 -59.1172 36.89 159.0825 -83.8453 -82.4014 39.7911 156.8633 159.7503 -78.0572 39.015 59.5634 -62.8005 -178.9087 -179.9102 57.7259 -58.3823 -61.9463 175.6898 59.5816 56.556 -62.9573 177.935 -66.2436 174.243 55.1353 174.3206 54.8072 -64.3005 -63.8834 175.2212 56.1203 60.385 -60.5104 -179.6113 177.6369 56.7415 -62.3594 49.2459 170.2069 -71.1074 -69.7508 51.2102 169.8958 168.6866 -70.3524 48.3332 174.174 -6.3283 -65.2399 114.2577 53.618 -126.8843 -53.5725 64.4202 -172.7669 -173.9492 -55.9565 66.8564 65.4782 -176.5292 -53.7162 179.0428 -1.0972 -0.8724 178.9876 -179.3495 0.8327 0.5585 -179.2593 0.5415 -179.6406 -179.3236 0.4943 179.6818 -1.1712 -0.4607 178.6864 60.7075 -60.9546 179.8825 178.339 56.6769 -62.486 -56.8547 -178.5167 62.3204 0.0846 179.8891 -179.7276 0.0769 -0.155 179.9516 179.6591 -0.2342 0.1065 -179.9826 179.9298 -0.1593 0.08 179.8469 -179.0583 0.7085 -0.4215 179.6689 179.7767 -0.1329 -0.2259 -179.988 179.6656 -0.0964 0.268 -179.9687 -179.5002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2075999999998 AuxInfo=1/0/N:22,9,10,15,24,23,20,21,19,18,17,6,7,11,16,8,14,13,12,5,1,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.4,22.1/rA:50OOOO1N4CCCCCCC3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s5;s2s8;s3s4s7;s2;s13;s3;s14;s13;s14;s16;s17s19;s16;s15;s18;s21s23;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s15;s15;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.799932 0.000000 4.456015 4.746582 0.000000 5.667550 6.743241 2.307447 0.000000 2.849832 4.876946 3.174352 3.251236 0.000000 2.397804 3.780829 3.025378 3.860726 1.484331 0.000000 3.506131 5.141493 2.334185 2.422752 1.534694 2.485284 0.000000 1.428469 2.397913 3.258918 4.745332 2.480336 1.524956 2.969135 0.000000 2.476117 5.116489 4.477788 4.581529 1.534859 2.485083 2.485234 2.923000 0.000000 4.247910 6.219630 3.904308 3.094218 1.534850 2.485231 2.485168 3.847510 2.485296 0.000000 2.408606 1.424417 3.994792 5.786968 3.859814 2.559069 4.365983 1.525769 4.344773 5.044069 0.000000 4.567402 5.575801 1.365608 1.223337 2.504457 2.968856 1.502263 3.619413 3.833065 2.926489 4.701184 0.000000 4.068637 1.365982 5.778356 7.865389 6.143116 4.926540 6.440650 3.674494 6.418148 7.406875 2.378174 6.735647 0.000000 4.699358 2.415551 7.097315 9.127257 7.117782 5.951838 7.524849 4.672955 7.150550 8.396857 3.477398 7.977307 1.404392 0.000000 5.750164 5.587313 1.431261 2.716804 4.435106 4.140562 3.667439 4.443791 5.832857 4.880231 4.846521 2.365357 6.398855 7.785080 0.000000 6.089042 3.693889 8.193885 10.283041 8.419214 7.177185 8.826304 5.974083 8.520692 9.641932 4.654179 9.163543 2.432791 1.415228 8.721330 0.000000 5.072280 2.366200 5.744446 7.910978 6.686019 5.382004 6.876885 4.336390 7.233162 7.830802 2.943811 6.868425 1.395194 2.432925 6.052788 2.808606 0.000000 4.353552 2.848347 7.547843 9.426884 7.060701 6.070764 7.549944 4.755603 6.791141 8.381239 3.889845 8.249956 2.450174 1.404432 8.435629 2.432956 3.724073 0.000000 6.789451 4.154080 8.150628 10.299159 8.808084 7.481417 9.133246 6.387503 9.137983 9.955821 4.950973 9.243222 2.788708 2.433011 8.449876 1.404415 2.414160 3.712244 0.000000 6.361827 3.644238 7.034996 9.200453 8.036731 6.692341 8.259623 5.694632 8.569449 9.132871 4.251710 8.195960 2.414141 2.808762 7.199789 2.432819 1.391887 4.213122 1.395185 0.000000 6.964063 4.848074 9.487547 11.535842 9.471022 8.279900 9.946736 7.065077 9.403865 10.700679 5.829925 10.398607 3.712139 2.433012 10.080401 1.404460 4.212996 2.788910 2.449994 3.723884 0.000000 6.024383 5.125694 2.398281 4.206241 5.381429 4.756281 4.715742 4.669362 6.673688 6.048075 4.637064 3.661493 5.672645 7.070668 1.513867 7.841095 5.082936 7.908755 7.404048 6.094022 9.229747 0.000000 5.522292 4.243282 8.934699 10.780040 8.292547 7.345560 8.838285 6.074957 7.880794 9.585128 5.242450 9.604347 3.723964 2.432793 9.830568 2.808551 4.865660 1.395221 4.212897 5.060763 2.414124 9.281536 0.000000 6.725963 5.068067 9.814145 11.758816 9.415412 8.353261 9.951946 7.108276 9.122569 10.675223 6.073962 10.594242 4.212876 2.808557 10.575289 2.432780 5.060725 2.414083 3.723843 4.865544 1.395234 9.871368 1.391668 0.000000 2.639684 4.128220 4.065683 4.685349 2.083965 1.097994 3.417065 2.159105 2.688096 2.659497 2.836909 3.940489 5.143783 6.013314 5.070728 7.191606 5.663227 6.053960 7.557606 6.882814 8.204362 5.639472 7.232855 8.222797 0.000000 3.365975 4.115956 2.492916 3.386678 2.122601 1.094640 2.742736 2.187998 3.440160 2.700789 2.817205 2.623385 5.121243 6.289122 3.331456 7.403836 5.289627 6.629820 7.503651 6.556788 8.604271 3.977235 7.948988 8.842848 1.763869 0.000000 3.080856 4.536479 2.463382 3.253951 2.180765 2.785357 1.093071 2.661966 2.710829 3.451437 4.039793 2.167561 5.858640 6.899296 3.868970 8.220731 6.380262 6.882995 8.584654 7.769131 9.313946 4.639308 8.162761 9.288600 3.774283 3.174677 0.000000 4.229305 6.121099 3.214283 2.604723 2.137943 3.412454 1.097542 3.946017 2.666568 2.664981 5.400276 2.120640 7.447664 8.476457 4.428313 9.808274 7.939683 8.395779 10.171264 9.326813 10.884766 5.594446 9.637095 10.808331 4.207071 3.723389 1.753230 0.000000 2.028958 2.551389 2.670828 4.405431 2.749650 2.184513 2.624520 1.092761 3.284247 4.191914 2.111655 3.194695 3.858191 4.951601 3.911843 6.242958 4.415194 5.100043 6.585812 5.806237 7.382314 4.098244 6.448906 7.470196 3.082326 2.590400 2.018761 3.606823 0.000000 2.173940 4.785803 4.505769 4.914181 2.176333 2.958498 2.551089 2.854436 1.093039 3.402412 4.301318 4.017968 6.125631 6.808034 5.927536 8.212772 7.027370 6.370824 8.893922 8.374726 9.064687 6.644091 7.447997 8.730502 3.368355 3.918282 2.332337 2.718079 2.957284 0.000000 2.382942 5.049465 5.162281 5.383146 2.164075 2.602240 3.426450 3.038966 1.094003 2.881577 4.227292 4.643365 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8.608243 8.830198 2.179510 10.152565 9.676902 8.017001 11.089037 10.875145 10.652931 1.102557 8.662073 9.992463 7.877428 6.770357 4.732341 4.911442 5.388752 7.139589 8.242525 7.145427 6.567263 6.974761 7.995923 8.468060 7.589688 6.811051 3.118697 2.550281 9.742871 7.035219 12.091307 11.736542 11.695014 0.000000 7.248421 8.483643 2.700489 4.708988 6.276193 7.060124 4.850577 6.996207 7.198691 6.544354 8.279221 3.993306 9.763808 10.171206 2.179465 11.538918 10.727610 9.466580 12.377466 12.011740 12.159152 1.102557 10.228727 11.575337 8.101493 6.945410 5.090595 4.613131 6.137445 7.371145 8.180393 6.931070 6.128489 6.360980 7.638403 9.165714 8.335175 7.718602 2.549728 3.118422 10.635755 8.447867 13.413645 12.802048 13.213946 1.792936 0.000000 7.789092 8.470428 3.410384 4.954168 7.111064 7.562458 5.761258 7.321303 8.224855 7.418009 8.375775 4.582030 9.608114 9.939865 2.151641 11.211543 10.534858 9.272038 12.028604 11.721557 11.779231 1.104742 9.965757 11.222346 8.657033 7.280334 5.930402 5.821765 6.313319 8.326405 9.170080 8.154775 6.819084 7.455541 8.463962 9.372479 8.254016 8.126025 2.551513 2.549911 10.499393 8.352653 13.011136 12.496861 12.782843 1.786393 1.786302 0.000000 6.089704 4.861839 8.436457 8.847364 8.780906 8.097837 8.288418 6.571404 8.924083 10.240025 6.297838 8.456306 4.682713 3.450414 8.906718 3.947532 5.915058 2.164989 5.382880 6.198786 3.435530 9.156324 1.095211 2.188194 8.527230 8.603567 7.295984 9.041550 6.327546 7.974184 9.551448 9.554175 10.361252 10.840674 10.688984 6.842067 6.841484 5.158700 9.891641 8.265769 6.853633 2.498340 5.998742 7.276510 4.344491 8.292332 9.911065 9.679512 0.000000 7.937684 6.147635 10.667682 10.753768 10.699187 9.777673 10.417454 8.273747 10.836285 12.115483 7.590185 10.547495 5.379275 3.941944 11.058892 3.455558 6.203605 3.439559 4.667447 5.893623 2.164723 11.414210 2.189494 1.094890 10.049327 10.214432 9.477871 11.258075 8.158905 9.885221 11.303516 11.586006 12.214510 12.828783 12.420855 7.953906 7.998244 6.959727 11.983426 10.299739 7.284071 4.345005 4.826400 6.822119 2.500725 10.600474 12.239781 11.852594 2.511375 0.000000 0.3598260 0.0973948 0.0856387 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= 281 281 281 281 281 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 15595 LenP2D= 47136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.25D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 274 276 276 276 277 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1093.11934176217 -1092.88925122785 0.230090534327 -1093.41959575586 -0.530344528011 -1093.56208655694 -0.142490801084 -1093.55807219654 0.004014360400 -1093.56954182268 -0.011469626139 -1093.57365463171 -0.004112809028 -1093.57404615686 -0.000391525152 -1093.57409120247 -0.000045045607 -1093.57409636437 -0.000005161906 -1093.57420559185 -0.000109227476 -1093.57420563473 -0.000000042877 -1093.57420596184 -0.000000327115 -1093.57420609734 -0.000000135499 -1093.57420614242 -0.000000045080 -1093.57420614489 -0.000000002467 -1093.57420614510 -0.000000000211 -1093.57420614518 -0.000000000081 -1093.57420614514 0.000000000042 -1093.57420615 19 1.089873680287e+03 -6.726973257400e+03 2.444426550844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.61691302e+00 -1.36232910e+00 7.24972547e-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 8 8 8 8 7 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 -0.003581631 -0.022588211 0.004161332 0.025125179 -0.030949520 -0.033014917 -0.012832392 -0.016642084 -0.007474321 0.034039377 0.009042365 0.011885379 0.019875639 -0.011280026 -0.014965075 -0.022677239 0.002709069 0.011148309 0.008539706 -0.015057026 -0.008781599 -0.011539522 0.015709024 -0.005345240 0.025752416 -0.013393393 -0.004190231 -0.008140166 -0.000542995 0.003810674 0.015021681 0.004821606 0.021709405 -0.021795146 -0.009322518 -0.012550590 -0.009464160 0.039147920 0.014805948 0.010876950 -0.013671294 -0.005891967 0.001410994 0.040339879 0.006640158 -0.007808269 0.008847034 0.002504531 0.012933564 -0.006023997 -0.004117390 -0.003437901 -0.023961279 -0.006107473 0.001824378 0.022646904 0.006729399 -0.021561333 0.008914509 0.005176690 -0.018231292 -0.014423305 -0.001914609 -0.006733880 -0.005935434 -0.004010688 0.022332283 -0.010645140 -0.005696582 -0.022078157 0.013356868 0.006686356 -0.002360299 -0.003207145 0.003308759 0.000177226 0.004449061 -0.002185057 -0.006237448 0.001188504 0.002168955 0.003143697 -0.003656593 0.001872818 0.006120351 0.013393281 -0.003960889 -0.007895161 0.000301365 0.005661419 -0.005949567 0.001375417 -0.003800363 0.008316886 -0.001126579 0.002972575 0.003625382 0.003092034 0.000675313 0.002954220 0.000529699 -0.000814332 -0.000962428 -0.003450656 0.002844488 -0.001236012 -0.003241830 0.008798234 0.001684124 0.008790092 0.004360520 -0.017476451 -0.000371379 -0.008468577 0.007328180 -0.000230539 -0.000940150 0.006509210 -0.000728967 0.005122516 0.006921444 0.001269980 -0.000939859 0.005582008 0.000681876 -0.000916507 -0.005494579 0.000396803 0.000842483 0.000042292 0.005599543 0.001420039 -0.002847740 0.004776695 0.001649162 -0.005149801 0.000281095 0.005540231 -0.001133031 0.002262792 -0.006018152 0.001835222 0.004854520 0.001485652 0.000148355 -0.005842060 -0.001775434 -0.005497157 -0.002485962 -0.000101344 0.040339879 0.011354188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1093.62397737328 -1093.62400469849 -0.000027325210 -1093.62409184125 -0.000087142768 -1093.62409110172 0.000000739532 -1093.62409228201 -0.000001180292 -1093.62409231685 -0.000000034840 -1093.62409239440 -0.000000077545 -1093.62409239609 -0.000000001689 -1093.62409239627 -0.000000000183 -1093.62409239631 -0.000000000040 -1093.62409239632 -0.000000000005 -1093.62409240 11 1.088230653689e+03 -6.594057168189e+03 2.379527919996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13230 0.85954 0.93606 0.92828 1.10659 1.12182 1.22345 0.35538 0.39318 0.44966 1.13229 0.85943 0.93619 0.91259 0.97143 1.31873 1.14808 0.20333 0.47764 0.37333 1.13241 0.85925 0.95348 0.89797 1.22632 1.08632 1.10056 0.44428 0.27838 0.26368 1.13254 0.85913 0.97463 0.87082 1.03081 1.21649 1.12824 0.38121 0.34684 0.30306 1.15950 0.83081 0.83073 0.78243 0.99342 0.99879 0.98202 0.19117 0.18020 0.16491 1.17436 0.81406 0.73635 0.65093 0.78917 0.96386 0.86839 0.02833 0.21733 0.11852 1.17430 0.81401 0.73339 0.70115 1.00446 0.88273 0.75706 0.23304 0.10991 0.05815 1.17441 0.81395 0.73897 0.58439 0.88048 0.81558 0.86087 0.04970 0.03351 0.11529 1.17431 0.81413 0.73967 0.72355 1.00643 0.67932 0.98115 0.21717 0.03229 0.19391 1.17430 0.81419 0.73805 0.72052 0.78062 0.99635 0.89487 0.08881 0.21569 0.14745 1.17436 0.81410 0.73920 0.65657 0.76729 0.98204 0.85069 0.04308 0.21400 0.08362 1.17457 0.81400 0.80200 0.22847 0.74004 0.89811 0.81775 0.16580 0.05791 0.04809 1.17444 0.81384 0.77283 0.31476 0.74817 0.83394 0.95042 -0.06360 0.20305 -0.01813 1.17430 0.81378 0.74938 0.48743 0.90510 0.80206 0.91663 -0.16371 0.21367 -0.05617 1.17449 0.81416 0.75628 0.61712 0.98328 0.63213 0.94357 0.19067 0.04760 0.07295 1.17437 0.81383 0.75730 0.44476 0.90653 0.76942 0.92715 -0.31591 0.20130 -0.10423 1.17430 0.81414 0.74544 0.54001 0.93067 0.80782 0.90690 0.08961 0.28254 0.08173 1.17436 0.81402 0.75140 0.53705 0.94508 0.76548 0.90659 0.17273 0.25535 0.05304 1.17437 0.81403 0.75245 0.55779 0.94417 0.76542 0.90840 0.19905 0.23938 0.08270 1.17440 0.81411 0.75241 0.54391 0.90084 0.75867 0.94857 -0.01803 0.23663 0.13190 1.17439 0.81401 0.75425 0.55614 0.93329 0.75443 0.92327 0.16039 0.24099 0.09905 1.17419 0.81438 0.72594 0.68926 0.94255 0.93905 0.84867 0.21130 0.21295 0.09652 1.17442 0.81413 0.75575 0.53290 0.90966 0.74925 0.94341 -0.03351 0.23624 0.14655 1.17442 0.81414 0.75646 0.53295 0.92331 0.74722 0.93287 0.06262 0.23258 0.05505 0.51072 0.23430 0.50528 0.18812 0.49735 0.15860 0.50421 0.20082 0.51404 0.23855 0.49709 0.16442 0.50828 0.24108 0.50892 0.24415 0.50334 0.18875 0.50778 0.23482 0.50782 0.22970 0.50945 0.26772 0.50934 0.25943 0.46284 0.13395 0.51165 0.24060 0.51188 0.24211 0.51741 0.23942 0.51627 0.24637 0.51385 0.23497 0.51452 0.24767 0.51430 0.23527 0.50721 0.25415 0.50722 0.25427 0.50362 0.25872 0.51519 0.24921 0.51444 0.24423 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 O O O O N 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 -0.506262 -0.333029 -0.242659 -0.243765 -0.113981 -0.361286 -0.468202 -0.067150 -0.561937 -0.570827 -0.324955 0.253251 0.270290 0.157535 -0.232234 0.425492 -0.373156 -0.375105 -0.437776 -0.243413 -0.410200 -0.654828 -0.228799 -0.231620 0.254979 0.306602 0.344052 0.294974 0.247413 0.338493 0.250643 0.246934 0.307916 0.257402 0.262479 0.222822 0.231239 0.403206 0.247752 0.246019 0.243166 0.237357 0.251183 0.237818 0.250430 0.238642 0.238516 0.237663 0.235594 0.241325 1.00000 5.13580681e+00 -1.23861342e+00 7.75131512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.0539 -3.1482 1.9702 13.5719 -49.4428 -125.8721 -111.1373 -12.9784 -0.2840 -14.3610 46.0413 -30.3880 -15.6532 -12.9784 -0.2840 -14.3610 148.4520 -5.3791 -40.1259 117.3546 -25.9708 -25.3315 21.0314 15.9725 -42.9221 -71.6430 -9685.9610 -1377.7777 -2308.1070 -338.9172 518.8466 -19.0191 302.1828 501.1772 341.6954 -2109.3809 -2038.1745 -605.1081 -95.7786 86.2115 42.5947 0 -1093.6240924 3.258E-9 1.141E-5 34.2305576,-22.5927622,-11.6377954,-9.6491542,-0.2111103,-10.6770744 C01 [X(C19H26N1O4)] 4.8763246 -1.2364252 0.5724695 @ 0.000006303 0.000003654 -0.000007628 0.000014518 -0.000006641 0.000011379 -0.000002434 -0.000009534 0.000032320 -0.000003782 0.000014674 0.000025270 -0.000057468 0.000030523 0.000027780 0.000067088 -0.000022766 -0.000025417 0.000002019 0.000008779 -0.000001565 -0.000008594 -0.000002056 0.000007437 0.000012940 -0.000009223 -0.000012852 0.000018022 0.000000239 0.000021696 -0.000019829 0.000004189 -0.000021892 0.000000540 -0.000012083 -0.000049068 -0.000002814 0.000002873 0.000006039 -0.000007755 -0.000000146 -0.000002293 -0.000001044 0.000008127 -0.000007817 0.000009634 -0.000001465 -0.000005149 0.000009271 -0.000004281 -0.000009240 -0.000002139 -0.000001529 -0.000004842 0.000001514 -0.000004583 0.000007356 -0.000012197 -0.000000450 -0.000002441 -0.000002355 -0.000002515 -0.000005336 0.000000813 -0.000000814 0.000006256 0.000007050 -0.000001082 0.000000425 -0.000003698 -0.000000814 0.000002709 -0.000006977 0.000002411 -0.000000414 -0.000003208 0.000001469 0.000002510 0.000000751 -0.000004945 -0.000001116 -0.000000962 0.000001858 -0.000000142 0.000001584 0.000000752 -0.000002319 -0.000003424 0.000000747 0.000005749 -0.000004414 -0.000000483 0.000001199 0.000000210 0.000005547 0.000003813 -0.000002799 0.000000178 -0.000005391 -0.000001118 0.000002612 -0.000002425 -0.000004063 -0.000003482 -0.000002907 0.000002492 -0.000000290 0.000003167 -0.000000050 -0.000000568 0.000004441 -0.000005395 -0.000001549 0.000000363 0.000000296 -0.000000027 0.000001515 0.000000334 0.000000481 0.000003284 -0.000002124 -0.000000566 0.000000183 0.000001384 -0.000000089 0.000000521 -0.000000848 -0.000001361 -0.000003461 0.000000951 -0.000003105 -0.000000743 0.000000425 -0.000001808 -0.000000961 0.000000495 0.000003191 0.000001635 0.000000082 0.000004071 0.000001762 -0.000000561 0.000003919 0.000000659 -0.000000583 -0.000000875 -0.000001204 0.000001917 -0.000001164 -0.000002843 306.2075999999998 AuxInfo=1/0/N:22,9,10,15,24,23,20,21,19,18,17,6,7,11,16,8,14,13,12,5,1,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.4,22.1/rA:50OOOO1N4CCCCCCC3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s5;s2s8;s3s4s7;s2;s13;s3;s14;s13;s14;s16;s17s19;s16;s15;s18;s21s23;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s15;s15;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000055701 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H26NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 1 1 AuxInfo=1/0/N:22,9,10,15,24,23,20,21,19,18,17,6,7,11,16,8,14,13,12,5,1,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.4,22.1/rA:50OOOO1N4CCCCCCC3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s5;s2s8;s3s4s7;s2;s13;s3;s14;s13;s14;s16;s17s19;s16;s15;s18;s21s23;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s15;s15;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25709.inp" -scrdir="/scratch/" chk=000055701-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 000055701 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 16 16 16 16 14 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 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000278 0.000050 0.090518 0.024469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.204568e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2032.6745000232 292 680 292 89 89 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:22,9,10,15,24,23,20,21,19,18,17,6,7,11,16,8,14,13,12,5,1,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.4,22.1/rA:50OOOO1N4CCCCCCC3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s5;s2s8;s3s4s7;s2;s13;s3;s14;s13;s14;s16;s17s19;s16;s15;s18;s21s23;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s15;s15;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683254 0.000000 4.735302 6.059802 0.000000 4.420765 5.287310 2.335099 0.000000 2.908933 4.938020 3.732786 2.915998 0.000000 2.442820 3.735825 4.370275 2.983025 1.556951 0.000000 3.082895 5.120184 2.351734 2.484837 1.532916 2.576203 0.000000 1.466869 2.348453 4.345617 3.405139 2.604684 1.534178 2.936824 0.000000 2.927304 5.375146 4.819698 4.422500 1.538857 2.525849 2.472441 3.295864 0.000000 4.405536 6.196314 4.245575 3.071931 1.532775 2.503271 2.520989 3.879166 2.490670 0.000000 2.463027 1.462060 5.675905 4.453088 3.943125 2.528324 4.455958 1.540663 4.528592 5.022835 0.000000 3.971277 5.328646 1.364377 1.255921 2.571079 3.101422 1.533500 3.347176 3.880781 3.065605 4.680065 0.000000 4.000277 1.425398 7.407200 6.541459 6.274613 4.970021 6.538019 3.706232 6.652265 7.467213 2.475231 6.690549 0.000000 4.756885 2.411908 8.023844 7.495793 7.307825 6.142565 7.361573 4.739147 7.600511 8.603953 3.756434 7.509376 1.438176 0.000000 5.949756 6.790897 1.521019 2.826750 5.033106 5.446020 3.790894 5.353058 6.255097 5.349297 6.475543 2.469473 8.023787 8.579080 0.000000 6.131893 3.738021 9.429885 8.812965 8.657195 7.418052 8.783583 6.084514 8.921167 9.908567 4.943726 8.903139 2.469792 1.448601 9.915045 0.000000 4.875426 2.481397 8.282448 7.072925 6.794456 5.340171 7.298351 4.370319 7.200452 7.806320 2.878338 7.414929 1.395850 2.479605 8.859617 2.853174 0.000000 4.598235 2.815897 7.532939 7.430747 7.281296 6.351126 7.066954 4.838135 7.524802 8.680051 4.277683 7.237782 2.522197 1.432530 8.093736 2.487710 3.799980 0.000000 6.735521 4.250849 10.138742 9.211784 9.035384 7.661145 9.364317 6.505540 9.331773 10.157503 5.145514 9.461184 2.827206 2.493898 10.610874 1.435449 2.454940 3.797652 0.000000 6.212267 3.772806 9.633195 8.443874 8.218860 6.761686 8.716653 5.791620 8.574038 9.216926 4.309079 8.808835 2.440206 2.861018 10.140471 2.456011 1.431106 4.293186 1.393220 0.000000 7.103667 4.890603 10.240926 9.869098 9.760255 8.618332 9.744253 7.208712 9.968558 11.078563 6.210841 9.862333 3.777512 2.478853 10.676922 1.433808 4.286828 2.839147 2.505468 3.774018 0.000000 6.863829 7.789566 2.440365 4.300464 6.172174 6.725888 4.763728 6.502348 7.207695 6.563243 7.666542 3.716761 9.005419 9.374212 1.520542 10.704993 9.968151 8.689352 11.539405 11.208179 11.310059 0.000000 5.828228 4.213310 8.533056 8.649917 8.555113 7.704542 8.230338 6.182055 8.734765 9.983105 5.675136 8.388684 3.789308 2.456331 9.018001 2.852410 4.935792 1.397558 4.287731 5.127185 2.449908 9.439554 0.000000 6.981625 5.081291 9.853068 9.803036 9.720272 8.744833 9.509244 7.253824 9.891143 11.115429 6.514356 9.643725 4.284390 2.847118 10.285050 2.462749 5.134317 2.454024 3.780878 4.918743 1.396325 10.748911 1.430255 0.000000 2.789276 4.011801 5.426106 4.008728 2.130288 1.103451 3.450216 2.186458 2.531933 2.831002 2.717539 4.154620 5.079200 6.327275 6.535386 7.505373 5.251786 6.690536 7.608765 6.621057 8.760020 7.808086 8.054286 8.999491 0.000000 3.383440 4.135480 4.316026 2.423298 2.148120 1.100652 2.980615 2.158959 3.421616 2.524234 2.842182 2.980148 5.278338 6.510796 5.146893 7.734641 5.509221 6.806643 7.882276 6.906800 8.976173 6.553972 8.172849 9.168776 1.808530 0.000000 2.356561 4.512621 2.670886 3.162296 2.136793 2.804643 1.103850 2.606009 2.639921 3.455503 4.127301 2.178862 5.934190 6.610178 4.106430 8.050365 6.845021 6.186054 8.747708 8.228744 8.923868 4.906347 7.290859 8.602694 3.634250 3.430954 0.000000 3.919231 6.151547 2.566636 3.213389 2.142950 3.506943 1.103032 3.986966 2.653262 2.726269 5.514228 2.166128 7.573136 8.347766 4.033800 9.779313 8.354859 7.968798 10.398659 9.770777 10.693991 4.779151 9.070649 10.387933 4.240245 3.911698 1.786958 0.000000 2.114125 2.593392 3.564110 2.811784 2.959804 2.184844 2.766069 1.109151 3.915874 4.152558 2.149785 2.736313 3.960331 4.830439 4.412128 6.213408 4.763022 4.749400 6.753277 6.147646 7.246916 5.546601 6.032798 7.176754 3.100793 2.432993 2.422248 3.850945 0.000000 2.128584 4.722761 4.976758 4.787293 2.150082 2.700820 2.728337 2.937365 1.098696 3.436765 4.119391 4.156970 5.977486 6.802899 6.426885 8.124304 6.648985 6.647765 8.627593 7.985889 9.100269 7.294243 7.807010 8.966926 2.725410 3.750602 2.427353 3.063507 3.615841 0.000000 3.508722 5.708949 5.763537 5.030960 2.154691 2.759433 3.427336 3.749486 1.100874 2.656811 4.713363 4.703258 6.865554 7.918743 7.141457 9.154680 7.220976 8.015623 9.414229 8.552913 10.276253 8.181915 9.264552 10.327873 2.322150 3.591342 3.671206 3.632398 4.544937 1.805510 0.000000 3.771392 6.331959 4.829947 4.812450 2.159290 3.478677 2.641749 4.231268 1.101222 2.742362 5.559273 4.096070 7.644921 8.519056 6.304817 9.868287 8.259621 8.320579 10.348791 9.634889 10.854895 7.105485 9.467186 10.682219 3.583249 4.257318 2.912428 2.344480 4.689286 1.820952 1.800904 0.000000 4.844563 6.285136 3.898899 2.347556 2.158003 2.751714 2.752980 4.037915 3.448077 1.098563 5.098321 2.695788 7.531422 8.681924 4.749459 9.972518 7.837618 8.782542 10.196680 9.238967 11.153550 6.072197 10.091000 11.209969 3.296145 2.333161 3.763546 3.083110 4.083222 4.275796 3.682210 3.726222 0.000000 5.018829 7.064956 4.361186 3.691538 2.155602 3.461462 2.749920 4.721282 2.678271 1.101189 5.979655 3.425187 8.381080 9.450659 5.517735 10.790548 8.798314 9.414767 11.110751 10.215221 11.909520 6.564203 10.670352 11.860439 3.765103 3.588117 3.721409 2.492144 4.936199 3.706795 2.932345 2.465767 1.810309 0.000000 4.731906 6.383155 5.300474 3.898062 2.151207 2.676092 3.464980 4.188700 2.720962 1.100843 5.089504 4.061044 7.545078 8.772464 6.370829 10.000582 7.710521 9.001359 10.112634 9.079180 11.237201 7.630547 10.341789 11.391363 2.573058 2.701671 4.268075 3.721788 4.678545 3.685852 2.419596 3.126926 1.803704 1.799365 0.000000 2.774577 2.119832 6.509640 5.206784 4.177830 2.761310 4.984399 2.199540 4.486292 5.177961 1.109816 5.426997 2.756142 4.093124 7.413320 5.121719 2.809164 4.784694 5.132116 4.168321 6.441648 8.621665 6.153224 6.873467 2.485087 3.209462 4.696481 5.970682 3.088425 4.083212 4.429615 5.574426 5.409283 6.133770 5.024470 0.000000 3.431035 2.129518 5.784574 4.246146 4.347772 2.854040 4.849621 2.202730 5.197361 5.182958 1.108122 4.754114 2.816362 4.142474 6.367275 5.197296 2.904994 4.796732 5.230509 4.273673 6.510030 7.655187 6.171490 6.918666 3.130564 2.727113 4.700635 5.938094 2.464912 4.962166 5.342124 6.208514 5.040121 6.213762 5.232322 1.814345 0.000000 0.996456 2.132002 5.312239 5.100689 3.891502 3.272304 3.942473 1.996770 3.880957 5.379374 2.464995 4.681371 3.333966 3.897383 6.416735 5.273069 4.373255 3.662494 5.987534 5.620800 6.172615 7.246119 4.868831 6.012174 3.561356 4.116696 3.096441 4.779623 2.470563 2.989087 4.411369 4.694867 5.760501 6.009855 5.684049 2.811825 3.493887 0.000000 6.542191 7.408870 2.126168 2.756145 5.173616 5.635657 4.115980 5.808851 6.487046 5.167865 6.906543 2.711967 8.635799 9.314337 1.103754 10.632723 9.345581 8.948315 11.221797 10.643439 11.476254 2.203713 9.938679 11.172421 6.684862 5.178496 4.675331 4.278916 4.951750 6.828657 7.280034 6.502742 4.420635 5.297344 6.160648 7.788302 6.690100 7.105484 0.000000 5.758614 6.166812 2.125714 2.781491 5.220216 5.313388 4.107542 5.021194 6.509860 5.662955 5.944062 2.721039 7.301611 7.825045 1.103824 9.106391 8.115836 7.394876 9.779421 9.339374 9.862902 2.203281 8.314241 9.519286 6.412991 4.942434 4.284155 4.602302 3.985563 6.580138 7.352555 6.734030 5.014408 6.024455 6.601872 6.953467 5.733342 6.107106 1.797552 0.000000 4.807254 2.765319 8.101292 6.642320 6.312237 4.792230 6.991886 4.101429 6.778996 7.168428 2.565271 7.101315 2.180789 3.478835 8.701305 3.946754 1.093967 4.699663 3.432136 2.180438 5.380513 9.920802 5.921515 6.208020 4.597520 4.861938 6.688931 8.046683 4.604231 6.370407 6.686252 7.864998 7.180414 8.200322 6.970040 2.306691 2.402092 4.517814 9.071823 8.004794 0.000000 3.768899 2.465731 6.514511 6.572761 6.409528 5.620445 6.075651 4.089391 6.674284 7.836889 3.847296 6.273176 2.761211 2.186574 7.142190 3.476533 4.151535 1.093905 4.676365 4.935236 3.932948 7.712422 2.166104 3.448170 6.066579 6.118390 5.162492 6.944843 3.911183 5.806297 7.261784 7.410175 7.950842 8.513840 8.242818 4.480428 4.452941 2.873607 8.021984 6.514951 4.874158 0.000000 7.812171 5.345809 11.210005 10.269605 10.114756 8.727029 10.459314 7.595568 10.390397 11.218081 6.217613 10.542986 3.922383 3.481216 11.643800 2.187944 3.450588 4.672431 1.095181 2.164788 2.732824 12.555237 4.922079 4.123670 8.638518 8.928208 9.839486 11.493330 7.842097 9.680489 10.439744 11.411801 11.251013 12.180300 11.141400 6.155940 6.260214 7.051086 12.253105 10.786411 4.336330 5.627899 0.000000 6.990591 4.657020 10.378118 9.006073 8.775707 7.271003 9.400458 6.475149 9.143659 9.650135 4.945407 9.473421 3.423723 3.955407 10.864298 3.451724 2.181708 5.387644 2.163619 1.094525 4.665541 12.003577 6.197868 5.896982 7.027879 7.335212 8.999753 10.457402 6.889386 8.635877 9.011764 10.228500 9.651889 10.680361 9.408559 4.669324 4.780745 6.486664 11.287734 10.060855 2.487382 6.011417 2.501453 0.000000 8.129311 5.864055 11.302342 10.860751 10.763899 9.574113 10.799024 8.202592 10.962546 12.054473 7.119768 10.902919 4.649638 3.468302 11.704333 2.182947 4.917955 3.935010 2.725933 4.112956 1.095871 12.346377 3.447369 2.167333 9.662784 9.902863 9.995300 11.759752 8.268819 10.101163 11.218948 11.869895 12.121131 12.909597 12.166439 7.277862 7.357875 7.206998 12.486186 10.862473 5.990230 5.028791 2.494282 4.821744 0.000000 6.549553 7.425117 2.698455 4.722952 6.312525 6.804582 4.841230 6.357371 7.216793 6.939252 7.495814 3.997931 8.608243 8.830198 2.179510 10.152565 9.676902 8.017002 11.089037 10.875145 10.652932 1.102557 8.662074 9.992463 7.877428 6.770358 4.732341 4.911442 5.388752 7.139589 8.242525 7.145427 6.567263 6.974761 7.995923 8.468061 7.589688 6.811051 3.118697 2.550282 9.742871 7.035220 12.091307 11.736542 11.695014 0.000000 7.248421 8.483643 2.700489 4.708988 6.276193 7.060124 4.850577 6.996208 7.198691 6.544355 8.279222 3.993307 9.763808 10.171206 2.179465 11.538919 10.727609 9.466580 12.377466 12.011740 12.159152 1.102558 10.228727 11.575337 8.101493 6.945411 5.090595 4.613131 6.137445 7.371145 8.180393 6.931070 6.128490 6.360981 7.638403 9.165714 8.335174 7.718602 2.549729 3.118423 10.635755 8.447867 13.413645 12.802049 13.213946 1.792935 0.000000 7.789092 8.470428 3.410384 4.954169 7.111064 7.562458 5.761258 7.321304 8.224855 7.418009 8.375775 4.582031 9.608114 9.939865 2.151640 11.211542 10.534857 9.272038 12.028604 11.721557 11.779231 1.104741 9.965757 11.222346 8.657033 7.280335 5.930401 5.821765 6.313319 8.326404 9.170079 8.154775 6.819084 7.455542 8.463962 9.372479 8.254016 8.126025 2.551513 2.549911 10.499393 8.352653 13.011136 12.496861 12.782843 1.786393 1.786302 0.000000 6.089704 4.861839 8.436457 8.847363 8.780907 8.097837 8.288417 6.571404 8.924083 10.240025 6.297838 8.456305 4.682714 3.450413 8.906718 3.947532 5.915058 2.164989 5.382880 6.198786 3.435530 9.156323 1.095212 2.188194 8.527229 8.603567 7.295984 9.041551 6.327546 7.974184 9.551448 9.554174 10.361252 10.840674 10.688984 6.842067 6.841484 5.158701 9.891641 8.265769 6.853633 2.498339 5.998742 7.276510 4.344491 8.292332 9.911065 9.679512 0.000000 7.937684 6.147636 10.667683 10.753769 10.699187 9.777673 10.417454 8.273747 10.836286 12.115484 7.590186 10.547495 5.379276 3.941945 11.058893 3.455558 6.203605 3.439559 4.667447 5.893623 2.164724 11.414210 2.189495 1.094890 10.049327 10.214433 9.477872 11.258075 8.158906 9.885222 11.303516 11.586006 12.214511 12.828783 12.420855 7.953906 7.998245 6.959727 11.983426 10.299739 7.284071 4.345005 4.826400 6.822119 2.500725 10.600475 12.239782 11.852594 2.511376 0.000000 C19H26NO4(1+) 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 0 306.2075999999998 AuxInfo=1/0/N:22,9,10,15,24,23,20,21,19,18,17,6,7,11,16,8,14,13,12,5,1,4,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.4,22.1/rA:50OOOO1N4CCCCCCC3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s5;s2s8;s3s4s7;s2;s13;s3;s14;s13;s14;s16;s17s19;s16;s15;s18;s21s23;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s15;s15;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3598260 0.0973948 0.0856387 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= 19306 NPrTT= 97602 LenC2= 15595 LenP2D= 47136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.25D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 273 274 274 276 276 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1093.19935931888 -1093.17780694285 0.021552376022 -1093.47565977225 -0.297852829394 -1092.92353459527 0.552125176977 -1093.57014547017 -0.646610874903 -1093.61832636874 -0.048180898562 -1093.62393574008 -0.005609371339 -1093.62417930134 -0.000243561262 -1093.62419912760 -0.000019826260 -1093.62420752353 -0.000008395932 -1093.62415022583 0.000057297701 -1093.62415064479 -0.000000418967 -1093.62415051510 0.000000129691 -1093.62415071010 -0.000000194995 -1093.62415071312 -0.000000003025 -1093.62415071329 -0.000000000163 -1093.62415071337 -0.000000000083 -1093.62415071337 -0.000000000002 -1093.62415071 18 1.088230247263e+03 -6.594056282489e+03 2.379527384489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591458. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.25D+02 1.32D+01. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.52D+02 2.88D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 5.00D-01 6.73D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.40D-04 1.04D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 85 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 3.37D-08 1.79D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 5 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 3.34D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.37D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 692 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.306 13.932 236.193 -5.607 43.446 176.308 437.341 22.104 432.240 -20.055 139.575 344.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5531.800S 2017-05-25T03:21:50.000+02:00 -18.94200 -18.90407 -18.90398 -18.89709 -14.28161 -10.17691 -10.11038 -10.10344 -10.10022 -10.08899 -10.08243 -10.08098 -10.07236 -10.05385 -9.99742 -9.99344 -9.99268 -9.99158 -9.98528 -9.98226 -9.98017 -9.97780 -9.97761 -9.97736 -1.15005 -1.08884 -1.07903 -1.06949 -1.05639 -0.87546 -0.86504 -0.85573 -0.82363 -0.82200 -0.81054 -0.80025 -0.76745 -0.75178 -0.73571 -0.72303 -0.70196 -0.67760 -0.64494 -0.64001 -0.63686 -0.62793 -0.62603 -0.61612 -0.60300 -0.60106 -0.57501 -0.57116 -0.56376 -0.55195 -0.54018 -0.53795 -0.53458 -0.52796 -0.52414 -0.51998 -0.51188 -0.51031 -0.50298 -0.50026 -0.49185 -0.48393 -0.48139 -0.46939 -0.46926 -0.45999 -0.45334 -0.45135 -0.43807 -0.43620 -0.42742 -0.42480 -0.42080 -0.41522 -0.40472 -0.39089 -0.38993 -0.37489 -0.37191 -0.36995 -0.36140 -0.35999 -0.31624 -0.29903 -0.26509 -0.19018 -0.14394 -0.13450 -0.11875 -0.10369 -0.09251 -0.07983 -0.07947 -0.06765 -0.06391 -0.04666 -0.04016 -0.03293 -0.02908 -0.02721 -0.01740 -0.01342 -0.00856 0.00015 0.00260 0.00432 0.01200 0.01477 0.02655 0.02986 0.03664 0.04263 0.04792 0.05699 0.05831 0.06072 0.06193 0.06434 0.06519 0.06698 0.07294 0.07894 0.08373 0.08546 0.09096 0.09298 0.09444 0.09690 0.09980 0.10970 0.12524 0.12672 0.13731 0.14713 0.14984 0.15353 0.16149 0.16515 0.16633 0.16853 0.17303 0.17446 0.17645 0.17922 0.18461 0.18974 0.19181 0.19621 0.19809 0.20257 0.21034 0.21505 0.22568 0.23245 0.24050 0.25130 0.25586 0.25916 0.26820 0.27349 0.27710 0.27937 0.28480 0.28995 0.29378 0.29992 0.30705 0.31168 0.31611 0.32445 0.32542 0.32913 0.33895 0.34378 0.34587 0.34758 0.35016 0.35539 0.36151 0.37751 0.38594 0.39116 0.40402 0.41046 0.41943 0.42586 0.43019 0.45141 0.48634 0.48988 0.50137 0.50994 0.52121 0.52605 0.54280 0.55657 0.55807 0.57140 0.59352 0.60743 0.62301 0.64265 0.64791 0.65742 0.66717 0.68290 0.69704 0.70442 0.71196 0.72140 0.73772 0.75420 0.75808 0.76753 0.78176 0.79065 0.80623 0.80891 0.82660 0.84397 0.84523 0.86842 0.87541 0.89311 0.89820 0.90587 0.91430 0.91901 0.93290 0.93782 0.94944 0.95276 0.96400 0.97090 0.97898 0.98758 0.99591 0.99884 1.00608 1.02501 1.03433 1.04512 1.06785 1.07229 1.08110 1.09535 1.12558 1.12735 1.14897 1.15647 1.16158 1.18430 1.19408 1.22547 1.22970 1.26109 1.31628 1.37108 1.40403 1.44611 1.56585 1.60093 1.63757 1.70215 22.18185 22.26133 22.34480 22.37775 22.39218 22.39881 22.43659 22.45483 22.46300 22.48538 22.50004 22.51427 22.51891 22.53288 22.58074 22.61442 22.64721 22.68696 22.71665 31.30360 41.36828 41.38450 41.42818 41.45428 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 O O O O N 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 -0.506212 -0.332928 -0.242700 -0.243823 -0.114110 -0.361100 -0.468334 -0.067334 -0.561843 -0.570848 -0.325164 0.253481 0.269994 0.157458 -0.232301 0.425462 -0.372884 -0.375086 -0.437698 -0.243422 -0.410241 -0.654755 -0.228822 -0.231568 0.254960 0.306573 0.344075 0.295010 0.247420 0.338496 0.250615 0.246931 0.307925 0.257422 0.262499 0.222898 0.231278 0.403236 0.247767 0.246013 0.243145 0.237364 0.251174 0.237851 0.250433 0.238625 0.238503 0.237649 0.235615 0.241305 1.00000 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 O O O O N C C C C C C C C C C C C C C C C C C C -0.102976 -0.332928 -0.242700 -0.243823 -0.114110 0.200434 0.170751 0.180085 0.274198 0.256997 0.129012 0.253481 0.269994 0.157458 0.261479 0.425462 -0.129739 -0.137722 -0.186524 -0.005571 -0.159807 0.060022 0.006793 0.009736 1.00000 -4.74466659e+00 -1.68437309e+00 5.34239171e-01 2.70306463e+02 1.39320795e+01 2.36193104e+02 -5.60722954e+00 4.34455478e+01 1.76307657e+02 -4.8243 -0.0008 -0.0005 0.0005 1.8446 6.9112 11.1161 17.8025 23.0743 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9148 17.6319 22.9302 36.0844 48.4299 63.2623 82.7314 107.0645 115.0670 125.1968 147.2905 150.0753 173.7362 184.5640 189.4721 209.6697 232.0555 245.5401 262.6522 271.4745 284.4416 289.5028 300.1991 337.7590 361.1913 366.3555 384.9926 416.7443 427.9237 464.5673 466.9768 473.0523 498.5818 500.8751 530.3351 547.0281 558.1285 568.4735 573.5770 629.1019 633.9137 696.9477 723.4398 742.7823 747.8482 780.9370 782.8529 796.5849 803.8929 805.9944 836.0977 848.1162 866.6991 879.1785 879.9032 894.5622 918.4117 958.2772 963.8384 965.4052 972.8964 979.9761 1000.1772 1001.4404 1005.5300 1024.6745 1045.5298 1062.9091 1074.5453 1088.2841 1103.5612 1111.1942 1114.9747 1131.7740 1138.4748 1149.7065 1174.0075 1175.6764 1184.5053 1192.9697 1208.7645 1223.8864 1228.3274 1237.8696 1251.2139 1257.8381 1266.1625 1293.0741 1311.7742 1314.8178 1349.8698 1363.0811 1367.1596 1371.8554 1383.6956 1404.9966 1406.2250 1408.0328 1425.3555 1427.1362 1435.5645 1440.9441 1442.7050 1453.4657 1457.1312 1463.9432 1466.3277 1468.8937 1472.0036 1476.9950 1481.9180 1486.5335 1504.9204 1516.4156 1582.8748 1600.0879 1628.0430 1639.6801 2961.2682 2985.7404 3005.6358 3019.6091 3025.5374 3026.6939 3029.5306 3032.3253 3039.6930 3091.2183 3100.4135 3101.9597 3120.9313 3121.6305 3133.3649 3136.9216 3139.8938 3141.3247 3141.9775 3152.4836 3153.9458 3157.6616 3158.9054 3171.2906 3172.6348 3486.5174 4.3254 4.0118 3.8340 3.4239 4.3772 6.8871 5.3855 3.5879 2.7300 3.4388 3.6255 4.3072 3.1884 3.6631 2.6439 3.5246 1.0975 1.3639 4.2279 3.9128 1.5043 3.9606 2.1501 3.8658 2.4172 3.4529 3.2841 3.1126 3.2671 3.8253 2.7464 2.7455 3.8670 3.0724 4.0534 2.5232 1.3841 3.1322 3.8787 4.8301 3.2693 6.0228 5.7019 1.3517 4.5303 1.6925 5.3165 1.1009 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