Gaussian 09 GINC-KIMIK2023 CBGUSER 000289688 EM64L-G09RevD.01 13-Apr-2018 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 344.2802999999997 0 1 AuxInfo=1/0/N:11,12,28,7,8,27,16,14,15,21,18,22,9,10,26,25,4,5,23,13,17,19,6,24,20,3,2,1/E:(1,2)(4,5)(8,9)(13,14)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:58ONN2CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5;s6;s6;s7;s8;;s9s13;s10s13;s13;;s16;s3s18;s3s17;s17;s19s21;s17;s1s23;s20;s24s25;s1;s27;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s18;s21;s22;s23;s25;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3668.inp" -scrdir="/scratch/" chk=000289688.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 000289688 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 17 18 18 19 20 21 21 22 23 23 24 25 25 26 27 27 27 28 28 28 24 27 4 5 6 19 20 7 29 30 8 31 32 9 10 11 33 34 12 35 36 14 37 15 38 39 40 41 42 43 44 14 15 16 45 46 18 47 20 21 23 19 48 22 25 22 49 50 24 51 26 26 52 53 28 54 55 56 57 58 1.3754 1.4633 1.4833 1.4832 1.3956 1.3368 1.39 1.5404 1.1146 1.1125 1.5404 1.1125 1.1146 1.4217 1.4205 1.5244 1.1072 1.1091 1.5244 1.1072 1.1091 1.387 1.0864 1.3883 1.0863 1.097 1.0964 1.096 1.097 1.0964 1.096 1.4104 1.4077 1.4606 1.0918 1.0919 1.3469 1.0997 1.4246 1.4353 1.4179 1.4686 1.0908 1.4487 1.4337 1.3664 1.0897 1.0874 1.3858 1.0869 1.4283 1.3723 1.0923 1.0858 1.5163 1.1033 1.1033 1.0993 1.0993 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 24 4 4 5 19 2 2 2 7 7 29 2 2 2 8 8 31 2 2 9 4 4 4 11 11 33 5 5 5 12 12 35 6 6 14 6 6 15 7 7 7 39 39 40 8 8 8 42 42 43 14 14 15 9 9 13 10 10 13 13 13 18 20 20 21 16 16 19 3 3 18 3 3 17 17 17 22 19 19 21 17 17 24 1 1 23 20 20 26 24 24 25 1 1 1 28 28 54 27 27 27 56 56 57 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 5 6 6 20 7 29 30 29 30 30 8 31 32 31 32 32 9 10 10 11 33 34 33 34 34 12 35 36 35 36 36 14 37 37 15 38 38 39 40 41 40 41 41 42 43 44 43 44 44 15 16 16 13 45 45 13 46 46 18 47 47 21 23 23 19 48 48 18 22 22 17 25 25 22 49 49 21 50 50 24 51 51 23 26 26 26 52 52 25 53 53 28 54 55 54 55 55 56 57 58 57 58 58 118.5532 116.2451 121.884 121.8703 118.8314 111.2014 109.8248 109.1968 110.2188 110.3094 105.9506 111.2466 109.1721 109.7934 110.3121 110.2199 105.955 120.761 120.8172 118.4217 111.1018 110.0268 109.7945 110.2161 110.2217 105.3251 111.1039 110.0285 109.7929 110.2112 110.2239 105.3256 120.2377 120.3879 119.3744 120.2544 120.4208 119.3248 110.9625 111.8415 111.935 107.0913 107.2113 107.5402 110.9638 111.8433 111.9304 107.0976 107.2087 107.5383 117.9787 119.314 122.7073 121.543 119.105 119.3519 121.5643 119.0825 119.3532 125.1089 115.257 119.6341 117.3941 119.658 122.9478 123.5909 121.4273 114.9819 119.6263 121.8418 118.5318 122.4022 117.9828 119.615 119.8228 118.6801 121.497 119.7076 118.8312 121.4612 119.0112 120.6411 120.3477 113.5937 124.3099 122.0964 120.3968 118.113 121.4902 119.2226 120.4001 120.3774 102.9787 108.483 108.4848 112.7797 112.7793 110.8798 111.2066 111.2069 111.4538 106.4049 108.1824 108.1825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 27 27 24 24 24 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 20 20 19 19 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 2 2 10 10 2 2 9 9 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 37 37 6 6 38 38 15 15 16 16 14 14 16 16 14 14 15 15 13 13 47 47 21 21 23 23 20 20 23 23 20 20 21 21 16 16 48 48 3 3 18 18 3 3 17 17 17 17 49 49 17 17 51 51 1 1 23 23 20 20 52 52 1 1 1 54 54 54 55 55 55 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 27 24 24 27 27 27 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 19 19 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 19 19 19 19 22 22 22 22 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 23 26 28 54 55 7 29 30 7 29 30 8 31 32 8 31 32 9 10 9 10 18 22 17 25 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 14 37 14 37 15 38 15 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 13 45 13 45 13 46 13 46 9 45 9 45 10 46 10 46 18 47 18 47 19 48 19 48 3 25 3 25 22 49 22 49 24 51 24 51 3 22 3 22 21 50 21 50 26 52 26 52 19 50 19 50 1 26 1 26 25 53 25 53 24 53 24 53 56 57 58 56 57 58 56 57 58 179.9911 -0.0101 179.9952 -60.2697 60.2597 -92.4243 145.3069 29.5316 87.8637 -34.4052 -150.1805 -92.1479 29.8242 145.5731 87.5642 -150.4637 -34.7148 -2.1314 177.9256 178.1727 -1.7703 -179.9995 -0.0003 -0.0011 179.9981 -179.5742 58.0886 -57.3891 -57.5337 -179.8709 64.6514 59.1186 -63.2187 -178.6963 -179.6053 58.0612 -57.4171 59.0867 -63.2468 -178.7251 -57.5733 -179.9068 64.6149 -179.9953 -0.0471 -0.051 179.8972 179.876 -0.1577 -0.0683 179.898 179.9509 60.4378 -60.3213 -57.8216 -177.3347 61.9062 58.0142 -61.4989 177.7419 179.9339 60.4108 -60.3439 -57.8386 -177.3617 61.8836 57.9962 -61.5268 177.7184 0.1105 -179.9646 -179.8383 0.0866 0.132 -179.9454 -179.8346 0.088 -0.0489 -179.9736 179.9407 0.016 -0.0734 -179.9958 179.9374 0.015 179.5191 -0.4688 -0.4918 179.5203 -179.9972 -0.0071 -0.0098 179.9803 0.0012 -179.998 -179.9988 0.002 0.0001 179.9999 -179.9998 0.0 -0.0005 179.9992 179.9994 -0.0008 -0.1464 179.8544 179.8629 -0.1363 0.0016 179.9983 -179.9992 -0.0026 179.9988 -0.0022 -0.002 179.997 -0.0015 -179.998 179.9987 0.0022 179.998 -0.0009 -0.0018 179.9993 -179.9979 0.0022 0.0009 -179.9991 0.0006 -179.9995 -179.9984 0.0015 59.1915 -59.2 179.9956 -57.5294 -175.9209 63.2747 175.9143 57.5229 -63.2816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 348 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 17274 LenP2D= 52193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.37D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00235 0.00443 0.00444 0.00550 0.00591 0.00816 0.00854 0.00910 0.01181 0.01275 0.01573 0.01657 0.01712 0.01742 0.01773 0.01797 0.01865 0.01879 0.01909 0.01928 0.01970 0.01972 0.02007 0.02015 0.02024 0.02032 0.02040 0.02062 0.02063 0.02083 0.02108 0.02128 0.02136 0.02139 0.02203 0.02258 0.02605 0.02792 0.03561 0.03572 0.03847 0.04096 0.04777 0.04825 0.05303 0.05322 0.05474 0.05520 0.05530 0.05539 0.05542 0.05643 0.05769 0.05809 0.08202 0.08222 0.09425 0.09590 0.10926 0.12043 0.12120 0.12711 0.12999 0.13471 0.14232 0.15569 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16028 0.16084 0.16164 0.20329 0.21872 0.21905 0.21951 0.22000 0.22008 0.22124 0.22229 0.22540 0.22721 0.22950 0.23287 0.23454 0.24015 0.24538 0.24877 0.24986 0.25000 0.25000 0.25010 0.25607 0.26887 0.28354 0.28504 0.29795 0.29954 0.30094 0.31112 0.32124 0.32295 0.32341 0.32540 0.32632 0.32722 0.32879 0.32897 0.33242 0.33319 0.33663 0.33715 0.33757 0.33852 0.34001 0.34014 0.34052 0.34085 0.34111 0.34127 0.34209 0.34359 0.34515 0.34560 0.34609 0.34656 0.34842 0.34927 0.35119 0.35164 0.35240 0.35331 0.35456 0.35983 0.36730 0.37222 0.38622 0.39203 0.39412 0.40156 0.40602 0.41175 0.41653 0.43324 0.43744 0.44351 0.45871 0.46861 0.47467 0.47969 0.49949 0.50733 0.52208 0.54224 0.56282 RFO step: Lambda=-2.40980797D-07. 1 2 0.00138549 0.00000076 0.00000040 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.65548 2.78966 2.78818 2.78851 2.64472 2.57288 2.61191 2.93032 2.09206 2.09296 2.93049 2.09300 2.09202 2.70852 2.71442 2.91651 2.09368 2.09041 2.91712 2.09340 2.09073 2.65092 2.06671 2.64671 2.06690 2.08724 2.09117 2.09152 2.08728 2.09096 2.09130 2.69491 2.69777 2.75898 2.07383 2.07136 2.59761 2.07763 2.74702 2.71634 2.68905 2.77130 2.07550 2.73566 2.70465 2.62591 2.07170 2.07062 2.65005 2.07000 2.71169 2.63948 2.06798 2.06736 2.88469 2.09677 2.09670 2.08484 2.08482 2.08875 2.06291 2.03778 2.12205 2.12335 2.07068 1.98975 1.91598 1.88454 1.91722 1.90035 1.85048 1.98962 1.88451 1.91710 1.90011 1.91652 1.85046 2.12502 2.11963 2.03853 1.95354 1.89999 1.90744 1.91944 1.92391 1.85683 1.95209 1.90081 1.90750 1.92028 1.92320 1.85741 2.11161 2.10275 2.06873 2.11878 2.09692 2.06740 1.93980 1.94189 1.94202 1.87913 1.87996 1.87809 1.94032 1.94032 1.94225 1.87954 1.87993 1.87858 2.03010 2.08577 2.16732 2.13736 2.07482 2.07097 2.12995 2.06491 2.08829 2.22915 2.03625 2.01779 2.03764 2.09299 2.15256 2.16008 2.10548 2.01763 2.08375 2.11955 2.07988 2.15051 2.06960 2.06308 2.08720 2.08606 2.10993 2.10080 2.07422 2.10817 2.10029 2.10626 2.07664 2.02393 2.15987 2.09939 2.11669 2.05126 2.11523 2.09393 2.10443 2.08483 1.86157 1.91207 1.91225 1.94066 1.94070 1.89630 1.93061 1.93075 1.92192 1.89070 1.89446 1.89445 3.13924 -0.00181 -3.13801 -1.03586 1.04287 -1.64232 2.48158 0.47173 1.50263 -0.65665 -2.66651 -1.63482 0.47883 2.48923 1.50342 -2.66612 -0.65572 -0.08745 3.05432 3.05766 -0.08375 -3.13901 0.00119 0.00001 3.14072 3.12755 1.00203 -1.01931 -0.99702 -3.12254 1.13931 1.02231 -1.10321 -3.12455 3.13825 1.01207 -1.01044 1.03331 -1.09288 -3.11539 -0.98548 -3.11166 1.14901 3.14041 -0.01565 -0.00136 3.12577 3.13571 -0.01989 -0.00572 3.12187 -3.13421 1.05503 -1.03911 -1.01990 -3.11385 1.07520 1.02207 -1.07188 3.11717 -3.13352 1.05590 -1.03795 -1.01856 -3.11233 1.07700 1.02418 -1.06958 3.11975 0.00700 3.13889 -3.12040 0.01149 0.00750 3.14059 -3.12033 0.01277 -0.00530 -3.13722 3.13515 0.00324 -0.00191 -3.13489 3.14088 0.00790 3.13970 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-0.00013 0.00001 0.00012 0.00012 -0.00001 0.00004 -0.00011 -0.00011 0.00006 0.00012 -0.00002 0.00003 -0.00010 -0.00010 0.00007 0.00015 -0.00005 -0.00009 -0.00007 0.00001 0.00005 -0.00005 0.00007 -0.00002 -0.00017 -0.00030 0.00048 -0.00011 0.00002 0.00009 0.00009 0.00013 -0.00022 -0.00003 -0.00008 0.00011 0.00007 -0.00014 0.00007 0.00007 0.00001 -0.00008 0.00000 0.00011 -0.00010 -0.00008 0.00005 0.00004 -0.00009 0.00004 0.00004 -0.00006 -0.00010 0.00016 0.00001 -0.00004 0.00003 -0.00007 0.00017 0.00015 -0.00020 -0.00018 0.00013 -0.00002 -0.00001 0.00033 -0.00027 -0.00002 -0.00002 -0.00033 -0.00044 -0.00007 -0.00025 0.00011 -0.00066 -0.00066 -0.00051 -0.00042 -0.00042 -0.00027 -0.00104 -0.00082 -0.00086 -0.00128 -0.00106 -0.00109 0.00053 0.00015 0.00078 0.00040 -0.00001 0.00003 -0.00010 -0.00003 0.00029 0.00004 0.00021 0.00036 0.00011 0.00028 0.00038 0.00013 0.00031 -0.00016 -0.00035 -0.00021 -0.00019 -0.00038 -0.00025 -0.00023 -0.00042 -0.00028 -0.00032 -0.00019 0.00004 0.00018 0.00039 0.00037 0.00003 0.00000 -0.00011 -0.00004 -0.00014 0.00011 0.00018 0.00008 0.00003 0.00009 -0.00001 0.00019 0.00025 0.00016 0.00033 0.00039 0.00030 0.00031 0.00037 0.00028 -0.00007 -0.00003 -0.00020 -0.00017 -0.00007 -0.00016 -0.00004 -0.00013 0.00003 -0.00001 0.00015 0.00011 0.00004 0.00013 -0.00009 0.00000 0.00031 0.00036 0.00044 0.00050 0.00009 0.00009 0.00004 0.00003 0.00010 0.00002 0.00007 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00004 0.00000 -0.00008 -0.00003 -0.00003 -0.00008 -0.00003 -0.00008 0.00003 -0.00001 0.00007 0.00004 -0.00003 -0.00003 0.00003 0.00004 -0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00006 -0.00008 0.00002 0.00008 0.00003 -0.00004 -0.00008 -0.00002 0.00003 -0.00002 0.00002 -0.00021 0.00014 -0.00003 -0.00027 0.00008 -0.00009 -0.00018 0.00018 0.00000 2.65554 2.78952 2.78823 2.78851 2.64476 2.57289 2.61179 2.93024 2.09206 2.09290 2.93042 2.09295 2.09203 2.70853 2.71440 2.91644 2.09370 2.09044 2.91704 2.09342 2.09077 2.65099 2.06671 2.64677 2.06692 2.08730 2.09119 2.09153 2.08733 2.09098 2.09131 2.69490 2.69777 2.75923 2.07386 2.07139 2.59745 2.07761 2.74703 2.71631 2.68921 2.77137 2.07554 2.73565 2.70470 2.62594 2.07173 2.07066 2.65002 2.06998 2.71192 2.63947 2.06801 2.06729 2.88464 2.09676 2.09670 2.08493 2.08492 2.08868 2.06363 2.03773 2.12216 2.12330 2.07073 1.98969 1.91608 1.88436 1.91719 1.90060 1.85039 1.98955 1.88444 1.91717 1.90036 1.91637 1.85044 2.12501 2.11943 2.03875 1.95357 1.90007 1.90733 1.91959 1.92390 1.85670 1.95206 1.90086 1.90741 1.92042 1.92322 1.85732 2.11149 2.10278 2.06883 2.11866 2.09693 2.06752 1.93992 1.94188 1.94206 1.87901 1.87985 1.87816 1.94044 1.94030 1.94228 1.87944 1.87983 1.87865 2.03025 2.08571 2.16722 2.13729 2.07483 2.07103 2.12990 2.06498 2.08827 2.22897 2.03594 2.01827 2.03753 2.09301 2.15265 2.16017 2.10561 2.01741 2.08373 2.11947 2.07999 2.15059 2.06946 2.06314 2.08726 2.08608 2.10984 2.10079 2.07432 2.10807 2.10021 2.10630 2.07667 2.02384 2.15991 2.09943 2.11663 2.05117 2.11539 2.09394 2.10439 2.08486 1.86151 1.91225 1.91239 1.94046 1.94052 1.89644 1.93059 1.93073 1.92225 1.89044 1.89444 1.89443 3.13891 -0.00225 -3.13808 -1.03611 1.04298 -1.64297 2.48093 0.47123 1.50221 -0.65708 -2.66678 -1.63586 0.47800 2.48837 1.50214 -2.66718 -0.65681 -0.08691 3.05447 3.05844 -0.08336 -3.13903 0.00123 -0.00008 3.14069 3.12784 1.00207 -1.01910 -0.99666 -3.12243 1.13959 1.02269 -1.10308 -3.12424 3.13810 1.01172 -1.01066 1.03311 -1.09326 -3.11564 -0.98571 -3.11208 1.14873 3.14008 -0.01584 -0.00131 3.12595 3.13610 -0.01952 -0.00569 3.12187 -3.13432 1.05499 -1.03925 -1.01978 -3.11367 1.07528 1.02210 -1.07179 3.11716 -3.13333 1.05616 -1.03779 -1.01823 -3.11193 1.07730 1.02449 -1.06921 3.12003 0.00693 3.13886 -3.12060 0.01133 0.00743 3.14043 -3.12037 0.01263 -0.00528 -3.13723 3.13530 0.00335 -0.00187 -3.13476 3.14079 0.00790 3.14001 -0.00284 -0.00268 3.13766 3.13840 -0.00177 -0.00195 3.14106 -0.00105 3.14136 3.13986 -0.00092 0.00103 -3.14085 -3.13986 0.00145 -0.00015 -3.14086 3.14072 0.00001 -0.00148 3.14142 3.13876 -0.00152 -0.00123 3.14065 3.13903 -0.00228 -3.13971 0.00119 0.00111 -3.14118 0.00003 3.14133 -3.14128 0.00002 -3.14013 0.00105 0.00059 -3.14142 3.14028 -0.00119 -0.00087 3.14086 -0.00023 3.14123 -3.14111 0.00035 1.04655 -1.04816 3.14075 -1.03722 -3.13193 1.05698 3.13052 1.03581 -1.05847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000020 0.006609 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.003158e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 17 18 18 19 20 21 21 22 23 23 24 25 25 26 27 27 27 28 28 28 24 27 4 5 6 19 20 7 29 30 8 31 32 9 10 11 33 34 12 35 36 14 37 15 38 39 40 41 42 43 44 14 15 16 45 46 18 47 20 21 23 19 48 22 25 22 49 50 24 51 26 26 52 53 28 54 55 56 57 58 1.4052 1.4762 1.4754 1.4756 1.3995 1.3615 1.3822 1.5507 1.1071 1.1075 1.5508 1.1076 1.1071 1.4333 1.4364 1.5433 1.1079 1.1062 1.5437 1.1078 1.1064 1.4028 1.0937 1.4006 1.0938 1.1045 1.1066 1.1068 1.1045 1.1065 1.1067 1.4261 1.4276 1.46 1.0974 1.0961 1.3746 1.0994 1.4537 1.4374 1.423 1.4665 1.0983 1.4477 1.4312 1.3896 1.0963 1.0957 1.4023 1.0954 1.435 1.3968 1.0943 1.094 1.5265 1.1096 1.1095 1.1032 1.1032 1.1053 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 24 4 4 5 19 2 2 2 7 7 29 2 2 2 8 8 31 2 2 9 4 4 4 11 11 33 5 5 5 12 12 35 6 6 14 6 6 15 7 7 7 39 39 40 8 8 8 42 42 43 14 14 15 9 9 13 10 10 13 13 13 18 20 20 21 16 16 19 3 3 18 3 3 17 17 17 22 19 19 21 17 17 24 1 1 23 20 20 26 24 24 25 1 1 1 28 28 54 27 27 27 56 56 57 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 5 6 6 20 7 29 30 29 30 30 8 31 32 31 32 32 9 10 10 11 33 34 33 34 34 12 35 36 35 36 36 14 37 37 15 38 38 39 40 41 40 41 41 42 43 44 43 44 44 15 16 16 13 45 45 13 46 46 18 47 47 21 23 23 19 48 48 18 22 22 17 25 25 22 49 49 21 50 50 24 51 51 23 26 26 26 52 52 25 53 53 28 54 55 54 55 55 56 57 58 57 58 58 118.1961 116.7564 121.5843 121.6591 118.6411 114.0042 109.7777 107.9764 109.8485 108.8818 106.0248 113.9966 107.9747 109.8418 108.8683 109.8086 106.0235 121.7549 121.4458 116.7993 111.9295 108.8615 109.2882 109.9761 110.2322 106.3888 111.8467 108.9084 109.2915 110.0237 110.191 106.4219 120.9864 120.479 118.5296 121.3974 120.1447 118.4532 111.1425 111.2619 111.2698 107.6659 107.7139 107.6069 111.172 111.172 111.2829 107.6896 107.7123 107.6349 116.3161 119.5058 124.1782 122.4615 118.8782 118.658 122.0373 118.3106 119.6503 127.7208 116.6683 115.6109 116.7481 119.9194 123.3325 123.7634 120.635 115.6016 119.3903 121.4411 119.1685 123.2153 118.5792 118.2055 119.5875 119.5226 120.8899 120.3669 118.8439 120.7893 120.338 120.6796 118.9824 115.9626 123.7512 120.2862 121.2775 117.5288 121.1936 119.9733 120.5747 119.452 106.6602 109.5537 109.5636 111.1915 111.1938 108.6502 110.6157 110.6236 110.1177 108.3293 108.5446 108.5441 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 27 27 24 24 24 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 20 20 19 19 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 2 2 10 10 2 2 9 9 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 37 37 6 6 38 38 15 15 16 16 14 14 16 16 14 14 15 15 13 13 47 47 21 21 23 23 20 20 23 23 20 20 21 21 16 16 48 48 3 3 18 18 3 3 17 17 17 17 49 49 17 17 51 51 1 1 23 23 20 20 52 52 1 1 1 54 54 54 55 55 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 24 24 27 27 27 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 19 19 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 19 19 19 19 22 22 22 22 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 23 26 28 54 55 7 29 30 7 29 30 8 31 32 8 31 32 9 10 9 10 18 22 17 25 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 14 37 14 37 15 38 15 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 13 45 13 45 13 46 13 46 9 45 9 45 10 46 10 46 18 47 18 47 19 48 19 48 3 25 3 25 22 49 22 49 24 51 24 51 3 22 3 22 21 50 21 50 26 52 26 52 19 50 19 50 1 26 1 26 25 53 25 53 24 53 24 53 56 57 58 56 57 58 56 57 179.8654 -0.1035 -179.7949 -59.3503 59.7521 -94.0978 142.1843 27.0283 86.0944 -37.6235 -152.7795 -93.6683 27.4347 142.6221 86.1394 -152.7577 -37.5702 -5.0103 174.9998 175.1913 -4.7986 -179.8522 0.0683 0.0008 179.95 179.1955 57.4122 -58.4019 -57.1248 -178.9082 65.2778 58.5741 -63.2093 -179.0234 179.8087 57.9873 -57.8942 59.204 -62.6174 -178.4989 -56.4637 -178.2851 65.8334 179.932 -0.8969 -0.0777 179.0934 179.6627 -1.1394 -0.3276 178.8702 -179.577 60.4486 -59.5367 -58.4358 -178.4102 61.6045 58.5603 -61.4141 178.6007 -179.5374 60.4987 -59.4703 -58.3592 -178.3231 61.7078 58.6813 -61.2826 178.7483 0.4012 179.8454 -178.7857 0.6586 0.4295 179.9425 -178.7815 0.7315 -0.3038 -179.7492 179.631 0.1856 -0.1094 -179.6161 179.9592 0.4525 179.8918 -0.1833 -0.1788 179.7461 179.8117 -0.1066 -0.1138 179.9678 -0.0655 179.9852 179.8971 -0.0522 0.0607 -179.9558 -179.9005 0.083 -0.0059 -179.9576 179.9542 0.0024 -0.0829 179.9948 179.8392 -0.0831 -0.0717 179.9465 179.8489 -0.1329 -179.8903 0.0698 0.0614 -179.9785 0.0031 179.9845 -179.9802 0.0012 -179.9137 0.0562 0.0389 -179.9912 179.9199 -0.0699 -0.0476 179.9626 -0.0126 179.9774 -179.9711 0.0188 59.9748 -60.0634 179.9535 -59.4129 -179.4511 60.5658 179.3757 59.3376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2802999999997 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0.00001 -0.09098 0.09727 0.08496 -0.11206 0.01801 -0.17227 -0.09363 -0.16063 0.06327 -0.05942 0.02656 -0.09586 -0.01727 -0.06705 -0.15612 -0.11280 0.14541 0.33482 -0.02045 0.04197 -0.21850 0.67206 -0.00149 -0.00062 0.52876 0.09457 -1.23261 -0.02239 0.15135 0.00252 -0.02752 0.64034 -0.25197 0.13763 0.04220 0.18245 0.21756 0.22990 0.22639 0.11173 0.09859 0.01236 0.22771 0.01965 -0.42456 -0.27389 -0.69117 -0.33068 0.11583 -0.28686 0.00022 0.04267 0.74332 -1.15983 0.00742 0.85729 1.08334 0.85496 -0.06017 0.47263 0.32496 -0.12357 0.03349 0.04680 0.00983 0.24553 0.18743 0.00035 -0.10685 0.30030 0.03229 -0.21627 0.32975 -0.03698 -0.00285 -0.33339 -0.02351 0.00149 -0.02559 0.13302 -0.04911 -0.07663 0.00198 0.04293 -0.01298 0.22134 0.00262 -0.00859 -0.01832 0.00132 -0.07216 0.00033 0.00776 0.01843 -0.01121 -0.00178 -0.00168 0.01621 -0.00039 0.06965 -0.09482 -0.00010 0.00003 0.01253 -0.00696 -0.00609 -0.00035 0.00172 0.00742 0.00372 0.00043 0.00100 -0.00693 0.01939 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -3.2758 -0.5655 -0.1795 3.3291 -103.0161 -149.4556 -173.8629 -10.2407 -2.0461 5.8800 39.0954 -7.3440 -31.7514 -10.2407 -2.0461 5.8800 32.2541 29.2672 -20.7725 48.4805 -113.9041 -34.5613 19.2265 7.6403 -2.3083 10.7716 -28293.0247 -2688.0756 -425.7935 -843.2317 -317.8911 148.3395 24.4370 -127.0387 -28.6813 -5535.6147 -5703.0925 -530.8741 98.8357 -31.8044 44.8531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2802999999997 AuxInfo=1/0/N:11,12,28,7,8,27,16,14,15,21,18,22,9,10,26,25,4,5,23,13,17,19,6,24,20,3,2,1/E:(1,2)(4,5)(8,9)(13,14)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:58ONN2CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5;s6;s6;s7;s8;;s9s13;s10s13;s13;;s16;s3s18;s3s17;s17;s19s21;s17;s1s23;s20;s24s25;s1;s27;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s18;s21;s22;s23;s25;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4890444 0.0399652 0.0372735 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= 304 304 304 305 305 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 17140 LenP2D= 51701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.52D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 304 304 304 305 305 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1153.30900089685 -1153.49521640785 -0.186215510999 -1153.75434688896 -0.259130481111 -1153.76441262091 -0.010065731954 -1153.80673134802 -0.042318727110 -1153.80816445040 -0.001433102379 -1153.80836939163 -0.000204941228 -1153.80844414794 -0.000074756310 -1153.80845422775 -0.000010079810 -1153.80842388953 0.000030338221 -1153.80843978315 -0.000015893621 -1153.80843651268 0.000003270467 -1153.80844021704 -0.000003704351 -1153.80844031847 -0.000000101435 -1153.80844031957 -0.000000001099 -1153.80844031974 -0.000000000174 -1153.80844031973 0.000000000012 -1153.80844032 17 1.148746033153e+03 -7.186588061968e+03 2.631865293856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28879915e+00 -2.22499468e-01 -7.06016367e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012200080 0.001311340 0.000433543 -0.010677932 -0.000073090 -0.000273372 0.010883126 -0.016158093 -0.003995390 0.006950201 0.006055652 0.000415518 0.007275066 -0.005577234 -0.000018415 -0.015093386 -0.003001002 -0.000839081 0.002369693 -0.000496488 0.002345716 0.002320353 0.000553744 -0.002286212 -0.004683390 -0.002156009 -0.000705163 -0.000305417 0.003327581 0.000972308 -0.002477252 -0.006170555 0.003880042 -0.002717239 0.006022404 -0.003928169 0.016339836 -0.003084464 -0.000645907 0.003534512 -0.005102229 -0.001828345 -0.000185211 0.008410889 0.002683742 -0.019919878 -0.018000113 -0.004759331 0.008095745 0.010640381 0.002750120 0.023859204 0.012018099 0.003314112 -0.010537534 0.014365492 0.003542395 -0.017058417 -0.014450307 -0.003814706 0.016031413 0.000734549 0.000342861 -0.014856347 -0.003396115 -0.000960181 -0.014877939 0.004452647 0.000999143 -0.000497358 0.000713952 0.000198045 -0.019542026 0.003625795 0.000727629 0.015231039 0.000535732 0.000279789 0.002151364 0.009077010 0.002297451 0.007945786 -0.002148389 -0.000476857 -0.003637145 0.002574898 0.003266388 0.002563399 0.000270294 0.002657232 0.002676519 -0.000078610 -0.002542426 -0.003378144 -0.002732928 -0.003387721 -0.001033834 0.001612237 -0.001269410 -0.000264717 0.000856838 -0.002430863 -0.000985029 -0.001621309 0.001249541 -0.000281728 -0.000869388 0.002379019 -0.001104389 -0.004051636 -0.000223498 -0.001492920 0.004133152 0.000253710 -0.001153785 -0.003528474 0.004066749 0.003770452 -0.002757407 -0.004673157 -0.005912475 0.002189402 -0.003016069 -0.001222464 0.003450253 -0.004119500 0.003454810 0.002982536 0.004781703 -0.005863759 -0.002522011 0.002800174 0.002633484 -0.002529700 -0.000536821 -0.000298223 0.002435865 0.000554321 0.004070987 0.003234388 0.000819927 -0.002296044 0.003437633 0.000810900 0.001911003 0.004078771 0.001041574 -0.002792831 0.004582292 0.001127306 0.004189271 0.002930233 0.000773081 -0.001804395 -0.000035005 -0.000023444 0.002352680 -0.004694046 -0.001161263 0.001520513 -0.005413670 -0.000166849 0.001567705 -0.004854793 -0.002404976 -0.001489583 -0.000849545 0.003642783 -0.001440902 0.000984047 -0.003631638 0.003983451 -0.005245493 -0.001288054 0.023859204 0.006053168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1153.81903084270 -1153.81913929983 -0.000108457132 -1153.81913946504 -0.000000165211 -1153.81935309812 -0.000213633073 -1153.81936320468 -0.000010106559 -1153.81935920782 0.000003996857 -1153.81936377968 -0.000004571859 -1153.81936393416 -0.000000154482 -1153.81936393577 -0.000000001611 -1153.81936393600 -0.000000000230 -1153.81936393609 -0.000000000088 -1153.81936394 11 1.147807931523e+03 -7.141656432287e+03 2.609892962684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-14.020732 -13.975204 -9.959094 -9.954068 -9.944636 -9.935351 -9.934976 -9.929554 -9.926280 -9.911669 -9.907707 -9.905609 -9.901104 -9.900504 -9.900049 -9.898625 -9.897050 -9.896228 -9.895641 -9.895612 -9.895435 -9.893244 -9.892263 -9.891808 -9.891629 -9.888563 -9.884059 -0.959859 -0.868361 -0.847732 -0.766630 -0.763315 -0.721991 -0.721274 -0.715323 -0.704476 -0.693668 -0.673774 -0.668882 -0.658872 -0.639480 -0.633616 -0.602713 -0.580207 -0.572717 -0.550997 -0.548461 -0.538556 -0.536235 -0.534642 -0.513331 -0.493181 -0.476316 -0.473470 -0.466699 -0.446886 -0.433676 -0.426944 -0.422979 -0.418376 -0.411188 -0.410292 -0.395862 -0.394072 -0.384835 -0.379692 -0.374991 -0.372401 -0.369548 -0.364956 -0.359794 -0.350188 -0.347605 -0.347300 -0.345750 -0.343789 -0.337377 -0.332845 -0.330858 -0.328249 -0.322893 -0.316678 -0.313638 -0.309960 -0.307704 -0.307314 -0.298248 -0.295230 -0.294092 -0.280708 -0.275521 -0.274200 -0.263821 -0.256514 -0.218447 -0.217804 -0.205113 -0.187287 -0.179726 -0.149260 -0.079268 -0.051169 -0.028656 -0.013178 -0.004906 0.033933 0.059109 0.067186 0.071581 0.075404 0.079496 0.087371 0.094564 0.095962 0.096902 0.104736 0.108668 0.117197 0.119868 0.121947 0.123313 0.126122 0.128694 0.131709 0.141158 0.142449 0.149371 0.151280 0.154560 0.160843 0.164692 0.164753 0.166092 0.167619 0.169569 0.173425 0.174823 0.176954 0.179124 0.183390 0.185742 0.191416 0.193406 0.196536 0.197666 0.201425 0.207763 0.211935 0.218446 0.219259 0.225694 0.235490 0.238986 0.245380 0.253782 0.256265 0.260112 0.262292 0.268451 0.271129 0.271205 0.274916 0.275268 0.279371 0.282676 0.284366 0.288702 0.290856 0.293364 0.294955 0.307994 0.312065 0.314679 0.316237 0.319500 0.320965 0.326288 0.328013 0.334249 0.339102 0.340986 0.345020 0.354299 0.356187 0.359091 0.360686 0.365883 0.373016 0.374566 0.376928 0.386468 0.387712 0.392293 0.393482 0.395606 0.396690 0.401825 0.404595 0.408481 0.413630 0.417972 0.419389 0.427511 0.431149 0.435459 0.438134 0.442554 0.443590 0.453285 0.456300 0.462284 0.467377 0.476745 0.481447 0.486136 0.495490 0.505157 0.509830 0.512910 0.524437 0.533402 0.539781 0.541839 0.548099 0.556910 0.560924 0.585083 0.590757 0.602338 0.613738 0.626883 0.636032 0.642955 0.659861 0.663189 0.671619 0.692152 0.700360 0.704548 0.712563 0.726814 0.735973 0.766992 0.770168 0.772274 0.789513 0.802721 0.823416 0.844141 0.856280 0.864951 0.869181 0.871808 0.888305 0.913321 0.920621 0.929209 0.930666 0.942442 0.948603 0.958947 0.961596 0.974036 0.979681 0.988681 1.002366 1.012794 1.016362 1.024274 1.033559 1.046816 1.050293 1.051637 1.054865 1.060317 1.071098 1.072030 1.073972 1.081065 1.083768 1.091650 1.099396 1.114496 1.125501 1.127629 1.131493 1.150075 1.154868 1.173551 1.175422 1.176074 1.180539 1.196017 1.222702 1.259208 1.265379 1.284268 1.292957 1.309338 1.338325 1.368968 1.371145 1.398936 1.418363 1.465285 1.491379 1.503560 1.510349 1.512801 1.579149 1.810894 22.281147 22.385589 22.474866 22.499042 22.502166 22.512220 22.528406 22.558018 22.574945 22.585958 22.589653 22.599229 22.610326 22.628301 22.629991 22.651439 22.662759 22.678246 22.707231 22.739111 22.767113 22.773978 22.788961 22.793426 22.821322 31.565172 31.587844 41.572030 29.116131 22.046686 22.045540 15.956601 15.959613 15.956971 15.958422 15.958437 15.954949 15.953656 15.953638 15.954168 15.954479 15.954106 15.958285 15.958281 15.953914 15.954020 15.954412 15.954466 15.953235 15.954076 15.954114 15.957770 15.957769 15.956355 15.953740 15.953602 2.524110 1.798752 1.791484 1.526565 1.574074 1.365660 1.652846 1.526715 1.528761 1.524785 1.625380 1.575563 1.632588 1.702948 1.461621 1.597230 1.501553 1.628068 1.442186 1.412506 1.466847 1.465362 1.439163 1.464585 1.340121 1.220445 1.480600 1.316352 1.228121 1.342507 1.029503 1.296214 1.117828 0.959312 1.363738 1.410620 1.097944 1.231885 1.271390 1.390231 1.157978 1.250356 1.200522 1.016610 1.275438 1.282299 1.225904 1.315788 1.294789 1.202986 1.338553 1.153138 1.400768 1.269750 1.322075 1.203314 1.520822 1.176671 1.091116 1.414641 1.089513 1.132521 1.396753 1.243280 2.055272 1.162208 1.359235 1.201284 1.429670 1.256214 1.881822 1.592404 1.566672 1.528098 1.466208 1.360981 1.625135 1.515695 1.624669 2.071434 1.116487 1.489324 1.263346 1.304393 1.157825 1.173036 1.135099 1.146973 1.178702 1.161733 1.185330 1.292405 1.242322 1.288018 1.347137 1.171966 1.346798 1.186961 1.829711 1.276803 1.307806 1.004168 1.252534 1.203654 1.275310 1.125323 1.133984 1.187391 1.239792 1.283776 1.193595 1.160996 1.654154 1.120359 1.196542 1.288766 1.357746 1.401425 1.356671 1.424924 1.472278 1.652745 1.562735 1.254368 1.229855 1.358876 1.449113 1.376077 1.338819 1.500792 1.193524 1.454798 1.435939 1.397672 1.138788 1.665006 1.235479 1.467922 1.340336 1.562754 1.463446 1.370911 1.221473 1.638641 1.730633 1.711205 1.469030 1.504007 1.531683 1.517969 1.536103 1.655847 1.647779 1.671239 1.611017 1.710311 1.519021 1.515205 1.539651 1.828677 1.877397 1.738745 1.683254 1.969355 1.680817 1.937973 2.268817 1.911987 1.733313 2.124686 1.908335 2.233743 1.955729 1.832302 1.911717 2.060384 1.766851 1.943111 2.176289 1.796642 1.924108 2.365461 1.893404 2.249362 2.054001 1.768474 2.083506 2.315847 2.301441 1.644609 1.804564 2.198956 2.254628 1.979355 2.147535 1.950948 2.063428 1.605481 2.407614 2.394816 2.547794 2.495439 2.422479 2.661324 2.430802 2.855986 2.540074 2.716346 2.407563 2.311251 2.575168 2.084414 2.234948 2.147683 2.083687 2.208143 2.165759 2.390025 2.312097 2.437262 2.793786 2.616775 2.437497 3.065037 2.978514 2.732926 2.337564 2.745748 2.817984 2.815917 2.853379 2.919087 2.999296 2.926077 2.961095 2.876436 2.890753 2.837051 2.811179 2.862871 2.773109 2.843912 2.834625 2.794903 2.725566 2.821392 2.704889 2.879160 2.459776 2.768394 2.701659 2.637298 2.665251 2.735284 2.778518 2.846188 2.712356 2.675152 2.729708 2.894119 2.870281 2.659864 2.678741 2.738479 2.747490 2.722771 2.757540 2.964467 2.733533 2.673587 2.737643 2.694434 2.756906 2.821233 2.820757 2.804757 2.832772 2.999899 2.977055 3.504958 3.382721 3.102924 4.012129 5.381374 57.411618 57.409775 57.410247 57.411374 57.404364 57.413596 57.409272 57.412457 57.402066 57.407359 57.394485 57.407222 57.397358 57.387598 57.391039 57.376890 57.377862 57.401979 57.396858 57.400344 57.397881 57.396009 57.383652 57.388960 57.386468 80.070218 80.068542 105.841515 1.147807931523D+03 PT4566.600S 2018-04-13T06:21:00.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13230 0.85935 0.94330 0.90086 1.01845 1.13198 1.29818 0.20078 0.31073 0.45956 1.15910 0.83116 0.80613 0.73539 0.94129 0.96075 1.18766 0.03086 0.10713 0.39679 1.15969 0.83032 0.88036 0.75810 0.97744 1.09646 0.86805 0.00564 0.19098 0.28008 1.17434 0.81421 0.73329 0.65228 0.90301 0.82116 0.90128 0.18650 0.08021 0.13652 1.17434 0.81421 0.73328 0.65198 0.89128 0.83123 0.90299 0.17740 0.09042 0.13713 1.17439 0.81404 0.76792 0.30360 0.83633 0.94403 0.79997 -0.08594 -0.17409 0.16790 1.17428 0.81427 0.72686 0.59529 0.91537 0.87039 0.87786 0.18461 0.07183 0.12596 1.17428 0.81427 0.72690 0.59538 0.91226 0.87367 0.87772 0.17692 0.08016 0.12529 1.17426 0.81403 0.74301 0.53568 0.92961 0.90908 0.81951 0.06582 0.13803 0.26926 1.17427 0.81400 0.74372 0.53399 0.93223 0.90796 0.81544 0.08213 0.12991 0.26710 1.17421 0.81436 0.72527 0.67458 0.91123 0.89039 0.92173 0.19969 0.15902 0.22150 1.17421 0.81436 0.72527 0.67455 0.90821 0.89287 0.92228 0.19354 0.16396 0.22253 1.17429 0.81393 0.75336 0.39041 0.91668 0.90929 0.81002 -0.13889 -0.35406 0.17426 1.17437 0.81393 0.75089 0.56692 0.93679 0.92384 0.76268 0.14144 0.14437 0.24145 1.17434 0.81391 0.74936 0.56709 0.93333 0.92787 0.76762 0.10896 0.14828 0.23372 1.17438 0.81387 0.75547 0.54977 0.91993 0.94939 0.74594 0.04216 0.16700 0.21795 1.17431 0.81387 0.75743 0.38561 0.92960 0.91343 0.78606 -0.22099 -0.18482 0.18835 1.17430 0.81388 0.74674 0.55261 0.90631 0.93226 0.80513 0.05260 0.10313 0.25873 1.17438 0.81389 0.76932 0.38249 0.93116 0.87690 0.77130 -0.08997 0.01119 0.19545 1.17433 0.81382 0.76104 0.40994 0.86816 0.92607 0.80256 0.11219 0.04322 0.20869 1.17436 0.81396 0.75329 0.54446 0.94653 0.92037 0.76015 0.05797 0.13157 0.23244 1.17435 0.81400 0.75402 0.51471 0.94147 0.91784 0.77216 0.05535 0.15848 0.24541 1.17426 0.81400 0.74331 0.57469 0.92410 0.92219 0.81235 0.13830 0.22005 0.25030 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.255472 -0.156255 -0.047121 -0.402811 -0.404249 0.451850 -0.356735 -0.356843 -0.398281 -0.400742 -0.691983 -0.691791 0.550715 -0.456666 -0.424479 -0.335853 0.457154 -0.345690 0.163878 -0.120022 -0.335117 -0.347780 -0.573544 0.341556 -0.341681 -0.353654 -0.247048 -0.697593 0.213113 0.214568 0.215146 0.212732 0.205126 0.234066 0.205583 0.233708 0.227972 0.228027 0.226772 0.214303 0.211584 0.226844 0.213865 0.211850 0.232060 0.220483 0.270843 0.215080 0.242359 0.229669 0.260332 0.260742 0.252834 0.209890 0.209888 0.234544 0.234537 0.207739 0.00000 -9.94464 -9.93535 -9.93498 -9.92955 -9.92628 -9.91167 -9.90771 -9.90561 -9.90110 -9.90050 -9.90005 -9.89862 -9.89705 -9.89623 -9.89564 -9.89561 -9.89543 -9.89324 -9.89226 -9.89181 -9.89163 -9.88856 -9.88406 -0.95986 -0.86836 -0.84773 -0.76663 -0.76332 -0.72199 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1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13234 0.85934 0.94456 0.90955 1.01212 1.11367 1.30164 0.22828 0.30099 0.46562 1.15909 0.83117 0.80722 0.72728 0.94175 0.96168 1.18919 0.02735 0.10223 0.39384 1.15972 0.83031 0.88109 0.76900 0.98014 1.08615 0.86339 0.02009 0.18471 0.28539 1.17433 0.81422 0.73346 0.64748 0.91064 0.81929 0.90178 0.18982 0.07174 0.14587 1.17433 0.81422 0.73345 0.64731 0.88717 0.84079 0.90361 0.17051 0.09287 0.14682 1.17441 0.81407 0.76624 0.32826 0.83406 0.94036 0.79217 -0.08255 -0.16668 0.18200 1.17430 0.81427 0.72637 0.60420 0.91501 0.86160 0.87772 0.18828 0.06505 0.13067 1.17430 0.81427 0.72640 0.60428 0.90766 0.86887 0.87759 0.17288 0.08128 0.13029 1.17430 0.81405 0.74248 0.54902 0.91912 0.90783 0.81337 0.05391 0.13467 0.27708 1.17431 0.81402 0.74403 0.54296 0.92557 0.90249 0.80875 0.06928 0.11816 0.27522 1.17425 0.81439 0.72407 0.68488 0.90483 0.88288 0.91549 0.19929 0.15962 0.21844 1.17425 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50 51 52 53 54 55 56 57 58 O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268107 -0.140788 -0.059970 -0.408635 -0.411075 0.417653 -0.357475 -0.357816 -0.385816 -0.374788 -0.678142 -0.677751 0.533054 -0.442675 -0.421778 -0.336908 0.456791 -0.361802 0.200834 -0.115139 -0.334533 -0.347863 -0.558478 0.331631 -0.345061 -0.346701 -0.242203 -0.685922 0.218484 0.214799 0.215830 0.217878 0.202487 0.231268 0.203036 0.230820 0.226591 0.225182 0.224894 0.211197 0.207750 0.224979 0.210660 0.208122 0.228571 0.220468 0.272076 0.216020 0.240030 0.225549 0.253424 0.257176 0.246811 0.207459 0.207510 0.232132 0.232123 0.206136 0.00000 -1.43654625e+00 -3.17500061e-01 -6.58362397e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6513 -0.8070 -0.1673 3.7432 -103.4383 -147.9222 -175.2761 -11.2114 -1.7285 5.1155 38.7739 -5.7100 -33.0639 -11.2114 -1.7285 5.1155 -5.0499 18.1886 -20.1757 51.2353 -134.0189 -31.4962 17.6658 1.7800 -1.4136 10.6589 -28887.5776 -2844.4802 -392.0447 -970.6133 -309.0213 167.5860 16.7477 -141.0227 -28.4116 -5577.0509 -5832.5833 -562.4862 83.3808 -36.7775 50.2790 0 -1153.8193639 9.275E-9 3.406E-5 28.8274275,-4.2452375,-24.58219,-8.3353651,-1.2851162,3.8032587 C01 [X(C25H30N2O1)] -1.4365463 -0.3175001 -0.0658362 @ 0.000033054 -0.000109240 -0.000035193 -0.000022862 0.000009452 -0.000002472 0.000086144 -0.000038291 -0.000010424 -0.000029621 -0.000030491 0.000023901 -0.000025475 0.000005371 -0.000018461 0.000075640 0.000001473 0.000015292 -0.000021604 -0.000005834 -0.000036469 -0.000013617 0.000014227 0.000027230 -0.000045805 -0.000025523 -0.000011659 -0.000051947 0.000018084 0.000003273 0.000024347 0.000043148 -0.000008308 0.000026670 -0.000037879 0.000013249 -0.000099804 -0.000006963 0.000002083 0.000048458 0.000006938 0.000000530 0.000031894 0.000001478 -0.000001270 0.000176638 0.000054170 0.000011209 -0.000017507 0.000032021 0.000004054 -0.000097156 -0.000081504 -0.000013876 -0.000007077 0.000069242 0.000015648 -0.000084986 0.000025107 0.000009087 0.000021006 -0.000044355 -0.000005564 -0.000036483 -0.000037075 -0.000005646 0.000076159 -0.000005909 -0.000000930 -0.000017466 0.000122224 0.000035986 0.000007395 -0.000038820 -0.000010047 -0.000049544 -0.000077803 -0.000021558 -0.000013412 0.000098508 0.000027647 -0.000040263 -0.000108764 -0.000024421 -0.000014588 0.000000759 -0.000005347 0.000024679 0.000017718 -0.000005064 0.000017310 -0.000007305 0.000003791 -0.000007823 0.000005342 -0.000000120 0.000008941 0.000003723 0.000011769 0.000010010 0.000004293 0.000002697 0.000010359 -0.000001934 -0.000008909 0.000014099 0.000000418 0.000000968 -0.000003838 -0.000001230 -0.000004025 -0.000009157 0.000002491 0.000005696 -0.000008962 -0.000020258 0.000002147 0.000008963 -0.000008573 -0.000003386 -0.000011238 0.000000029 0.000002701 -0.000011194 0.000018046 -0.000000660 0.000010276 0.000011337 0.000002629 -0.000009960 -0.000000106 -0.000000765 0.000003375 -0.000010161 -0.000000785 0.000011579 0.000009744 -0.000000474 -0.000044240 -0.000017386 -0.000009523 0.000012212 0.000021627 0.000009258 -0.000002058 0.000013881 0.000005619 0.000007664 0.000019544 0.000007502 -0.000000332 -0.000004624 0.000000980 -0.000019472 0.000004533 -0.000001882 -0.000013860 0.000021995 0.000000303 0.000027734 -0.000008824 0.000000171 0.000023148 -0.000004914 -0.000009905 0.000012327 0.000022267 0.000018201 0.000013521 0.000029004 -0.000009520 0.000007748 0.000025570 0.000003041 344.2802999999997 AuxInfo=1/0/N:11,12,28,7,8,27,16,14,15,21,18,22,9,10,26,25,4,5,23,13,17,19,6,24,20,3,2,1/E:(1,2)(4,5)(8,9)(13,14)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:58ONN2CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5;s6;s6;s7;s8;;s9s13;s10s13;s13;;s16;s3s18;s3s17;s17;s19s21;s17;s1s23;s20;s24s25;s1;s27;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s18;s21;s22;s23;s25;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000289688 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C25H30N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2802999999997 0 1 AuxInfo=1/0/N:11,12,28,7,8,27,16,14,15,21,18,22,9,10,26,25,4,5,23,13,17,19,6,24,20,3,2,1/E:(1,2)(4,5)(8,9)(13,14)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:58ONN2CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5;s6;s6;s7;s8;;s9s13;s10s13;s13;;s16;s3s18;s3s17;s17;s19s21;s17;s1s23;s20;s24s25;s1;s27;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s18;s21;s22;s23;s25;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4357.inp" -scrdir="/scratch/" chk=000289688-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 000289688 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000035 0.028998 0.007897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.875277e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2230.1361600968 340 792 340 101 101 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 58 58 58 1.00e+00 60 F C25H30N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2802999999997 AuxInfo=1/0/N:11,12,28,7,8,27,16,14,15,21,18,22,9,10,26,25,4,5,23,13,17,19,6,24,20,3,2,1/E:(1,2)(4,5)(8,9)(13,14)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:58ONN2CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s5;s6;s6;s7;s8;;s9s13;s10s13;s13;;s16;s3s18;s3s17;s17;s19s21;s17;s1s23;s20;s24s25;s1;s27;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s18;s21;s22;s23;s25;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4890443 0.0399652 0.0372735 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= 26106 NPrTT= 132006 LenC2= 17140 LenP2D= 51701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.52D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 304 304 304 305 305 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1153.34726177144 -1153.52291564505 -0.175653873604 -1153.76066255258 -0.237746907530 -1153.77047442846 -0.009811875878 -1153.81709447371 -0.046620045255 -1153.81878105050 -0.001686576788 -1153.81906502252 -0.000283972022 -1153.81916787788 -0.000102855362 -1153.81918364912 -0.000015771235 -1153.81933566250 -0.000152013378 -1153.81934781906 -0.000012156564 -1153.81934407264 0.000003746419 -1153.81934832026 -0.000004247625 -1153.81934844141 -0.000000121144 -1153.81934844301 -0.000000001605 -1153.81934844324 -0.000000000221 -1153.81934844327 -0.000000000037 -1153.81934844 17 1.147808020521e+03 -7.141656585763e+03 2.609893056702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370114 IEndB= 370114 NGot= 939524096 MDV= 939286563 LenX= 939286563 LenY= 939170522 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523172 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= 530000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 3.37D+03 4.80D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 6.13D+02 3.23D+00. 174 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.84D+00 9.58D-02. 174 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 7.03D-04 2.03D-03. 99 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 6.55D-08 2.18D-05. 10 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 9.56D-12 2.68D-07. 2 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 3.27D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 807 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 419.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 810.126 2.509 294.366 0.580 19.770 155.292 1401.962 -7.721 594.560 -0.133 67.724 254.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8194.600S 2018-04-13T06:55:23.000+02:00 -18.78437 -14.02073 -13.97520 -9.95909 -9.95407 -9.94463 -9.93535 -9.93497 -9.92955 -9.92628 -9.91167 -9.90771 -9.90561 -9.90110 -9.90050 -9.90005 -9.89862 -9.89705 -9.89623 -9.89564 -9.89561 -9.89543 -9.89324 -9.89226 -9.89181 -9.89163 -9.88856 -9.88406 -0.95986 -0.86836 -0.84773 -0.76663 -0.76331 -0.72199 -0.72127 -0.71532 -0.70448 -0.69367 -0.67377 -0.66888 -0.65887 -0.63948 -0.63362 -0.60271 -0.58021 -0.57272 -0.55100 -0.54846 -0.53856 -0.53623 -0.53464 -0.51333 -0.49318 -0.47632 -0.47347 -0.46670 -0.44688 -0.43367 -0.42694 -0.42298 -0.41838 -0.41119 -0.41029 -0.39586 -0.39407 -0.38483 -0.37969 -0.37499 -0.37240 -0.36955 -0.36496 -0.35979 -0.35019 -0.34760 -0.34730 -0.34575 -0.34379 -0.33738 -0.33284 -0.33086 -0.32825 -0.32289 -0.31668 -0.31364 -0.30996 -0.30770 -0.30731 -0.29825 -0.29523 -0.29409 -0.28071 -0.27552 -0.27420 -0.26382 -0.25651 -0.21845 -0.21780 -0.20511 -0.18729 -0.17973 -0.14926 -0.07927 -0.05117 -0.02866 -0.01318 -0.00490 0.03393 0.05911 0.06719 0.07158 0.07541 0.07950 0.08737 0.09457 0.09596 0.09691 0.10474 0.10867 0.11720 0.11987 0.12195 0.12331 0.12612 0.12869 0.13171 0.14116 0.14245 0.14937 0.15128 0.15456 0.16084 0.16469 0.16475 0.16609 0.16762 0.16957 0.17343 0.17482 0.17695 0.17913 0.18339 0.18574 0.19142 0.19341 0.19654 0.19767 0.20143 0.20776 0.21194 0.21845 0.21926 0.22570 0.23549 0.23899 0.24538 0.25378 0.25627 0.26012 0.26230 0.26845 0.27113 0.27121 0.27492 0.27527 0.27937 0.28267 0.28437 0.28870 0.29086 0.29337 0.29495 0.30800 0.31207 0.31468 0.31624 0.31950 0.32096 0.32629 0.32801 0.33425 0.33910 0.34099 0.34502 0.35430 0.35619 0.35909 0.36069 0.36589 0.37302 0.37457 0.37694 0.38647 0.38771 0.39230 0.39348 0.39561 0.39669 0.40183 0.40459 0.40848 0.41363 0.41798 0.41939 0.42751 0.43115 0.43546 0.43814 0.44255 0.44359 0.45329 0.45630 0.46229 0.46738 0.47675 0.48145 0.48614 0.49549 0.50516 0.50983 0.51291 0.52444 0.53341 0.53978 0.54184 0.54810 0.55691 0.56093 0.58509 0.59076 0.60234 0.61374 0.62689 0.63604 0.64296 0.65987 0.66319 0.67162 0.69215 0.70036 0.70454 0.71256 0.72682 0.73598 0.76700 0.77018 0.77229 0.78952 0.80272 0.82342 0.84414 0.85628 0.86495 0.86918 0.87181 0.88831 0.91332 0.92062 0.92921 0.93067 0.94244 0.94860 0.95895 0.96160 0.97404 0.97968 0.98868 1.00236 1.01279 1.01636 1.02428 1.03356 1.04682 1.05029 1.05164 1.05487 1.06032 1.07110 1.07203 1.07397 1.08107 1.08377 1.09165 1.09940 1.11450 1.12550 1.12763 1.13150 1.15007 1.15487 1.17355 1.17542 1.17607 1.18054 1.19602 1.22270 1.25921 1.26537 1.28427 1.29296 1.30934 1.33833 1.36897 1.37115 1.39894 1.41836 1.46529 1.49138 1.50356 1.51035 1.51280 1.57915 1.81090 22.28115 22.38559 22.47487 22.49904 22.50217 22.51222 22.52841 22.55802 22.57495 22.58596 22.58965 22.59923 22.61033 22.62830 22.62999 22.65144 22.66276 22.67825 22.70723 22.73911 22.76711 22.77398 22.78896 22.79343 22.82132 31.56518 31.58785 41.57203 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268114 -0.140782 -0.059980 -0.408659 -0.411100 0.417676 -0.357450 -0.357812 -0.385818 -0.374814 -0.678110 -0.677756 0.533041 -0.442678 -0.421781 -0.336888 0.456785 -0.361798 0.200854 -0.115128 -0.334540 -0.347855 -0.558478 0.331647 -0.345078 -0.346712 -0.242191 -0.685933 0.218491 0.214807 0.215834 0.217888 0.202480 0.231265 0.203035 0.230823 0.226592 0.225189 0.224887 0.211186 0.207736 0.224980 0.210662 0.208124 0.228574 0.220469 0.272067 0.216015 0.240030 0.225546 0.253423 0.257181 0.246810 0.207455 0.207507 0.232134 0.232125 0.206139 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.268114 -0.140782 -0.059980 0.024638 0.022621 0.417676 0.076295 0.076046 -0.159226 -0.149626 -0.034301 -0.033989 0.533041 -0.214104 -0.201312 -0.064821 0.456785 -0.145783 0.200854 -0.115128 -0.094510 -0.122308 -0.305055 0.331647 -0.087897 -0.099902 0.172771 -0.015535 0.00000 -1.43293420e+00 3.36343154e-01 5.04545410e-02 8.10126110e+02 2.50852800e+00 2.94366070e+02 5.80035093e-01 1.97697760e+01 1.55291718e+02 -2.2194 -0.0015 0.0007 0.0023 2.9708 5.0476 14.7188 22.2261 24.6586 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7089 22.2251 24.6278 35.9355 39.1744 53.4568 58.8859 65.4096 77.4521 97.1410 106.4336 108.4732 112.2255 130.1727 139.4051 176.4014 192.2793 201.4638 211.6997 221.1018 237.1946 240.2430 248.9153 272.3875 286.6653 289.8345 307.9547 331.7507 353.1550 382.1647 401.0497 407.7081 409.5538 420.1317 427.9150 474.7927 498.2783 516.0756 519.7305 529.9114 576.3656 584.0718 592.8703 615.2293 638.2367 693.2095 695.6301 729.0491 736.6614 745.2602 747.5081 751.0982 782.0960 801.3639 810.6171 811.9091 818.9125 826.3820 838.2243 843.9161 861.3931 866.6226 878.7273 879.4652 888.4402 895.7285 902.0710 942.1010 953.3525 953.6511 959.8841 964.7109 979.8193 980.1987 996.0930 1003.3944 1036.4550 1044.8440 1047.8513 1095.5192 1100.3698 1103.7939 1116.5497 1121.4212 1131.5907 1135.1986 1150.2652 1162.9812 1163.9613 1186.3716 1198.0630 1201.9347 1227.3967 1238.4742 1245.0564 1250.8013 1256.2465 1264.4182 1290.4461 1293.1276 1297.7030 1299.3668 1300.2056 1309.6217 1327.3415 1337.6529 1349.8046 1355.3548 1358.2527 1371.8093 1375.4812 1388.2286 1389.1862 1392.1921 1399.2387 1402.3561 1412.7260 1446.6838 1461.2673 1469.2540 1471.6709 1475.1405 1477.2780 1478.0649 1478.5175 1479.1921 1483.5423 1489.6536 1491.6822 1494.9989 1501.7513 1525.2429 1534.5572 1548.4696 1585.6311 1621.3941 1630.1535 1644.1293 2953.6902 2973.2300 2974.3666 2975.9676 2980.7945 2990.4767 2990.9999 2996.6342 3012.2794 3021.4858 3024.8822 3044.0810 3046.9309 3071.2496 3072.5772 3079.2228 3079.7152 3093.7520 3098.3115 3106.2715 3108.3942 3119.1913 3122.5664 3129.0046 3144.2440 3148.2754 3148.8238 3157.8121 3162.7875 3170.5536 4.3857 3.9867 4.4636 4.0938 3.5465 3.7244 4.4821 2.5965 2.6122 2.3167 1.9508 2.2292 2.8312 3.8717 4.9269 3.5512 3.3506 2.9669 1.2094 1.4549 2.4982 2.7649 1.4034 2.6948 3.8929 3.1691 3.5917 3.7983 3.7541 4.0427 3.3009 3.6264 4.0090 4.1750 3.1381 3.1565 4.1316 4.8724 2.3809 5.2049 4.8755 2.8833 3.9334 6.6010 6.7474 3.4519 5.0303 3.4548 3.3201 1.4816 2.3963 1.1855 2.2288 1.2957 1.6016 4.0732 1.4973 1.5847 1.3713 4.1229 1.5656 1.2555 1.7571 1.7501 1.5178 1.7650 4.0298 1.3600 2.6461 1.4082 1.3432 4.4371 1.3864 3.1222 2.6235 1.1968 2.7171 3.0424 2.8461 1.7645 2.1233 2.1283 2.1972 1.7451 1.5761 1.4345 1.4182 1.6816 1.8151 2.0616 1.4535 1.6538 1.3929 1.4138 2.0369 1.3381 2.1134 1.1417 1.1768 1.1461 1.3040 1.4358 1.4500 3.1957 1.5557 1.9164 2.4968 1.3651 1.4558 1.6633 3.4697 2.7144 1.2235 1.2226 1.3050 2.1002 6.1781 3.4677 1.0400 2.6340 1.1005 1.0555 1.0435 1.0566 1.1340 1.0545 1.0850 1.2525 1.0930 2.7861 1.1874 2.8495 5.2717 6.1989 6.4473 5.8342 6.6034 6.2219 1.0552 1.0417 1.0374 1.0525 1.0599 1.0618 1.0613 1.0362 1.1076 1.0994 1.0990 1.1028 1.1028 1.1018 1.1020 1.0989 1.0990 1.0988 1.0916 1.1014 1.0870 1.0887 1.0871 1.0871 1.0920 1.0975 1.0874 1.0933 1.0941 1.0966 0.0006 0.0012 0.0016 0.0031 0.0032 0.0063 0.0092 0.0065 0.0092 0.0129 0.0130 0.0155 0.0210 0.0387 0.0564 0.0651 0.0730 0.0710 0.0319 0.0419 0.0828 0.0940 0.0512 0.1178 0.1885 0.1569 0.2007 0.2463 0.2759 0.3479 0.3128 0.3552 0.3962 0.4342 0.3386 0.4192 0.6044 0.7646 0.3789 0.8611 0.9542 0.5795 0.8146 1.4721 1.6194 0.9773 1.4342 1.0819 1.0615 0.4849 0.7889 0.3940 0.8032 0.4902 0.6201 1.5820 0.5916 0.6376 0.5677 1.7300 0.6844 0.5556 0.7994 0.7975 0.7059 0.8344 1.9320 0.7112 1.4170 0.7545 0.7292 2.4330 0.7842 1.7674 1.5337 0.7099 1.7197 1.9569 1.8412 1.2477 1.5147 1.5278 1.6139 1.2930 1.1891 1.0891 1.1056 1.3401 1.4488 1.7096 1.2292 1.4077 1.2363 1.2777 1.8604 1.2334 1.9650 1.0754 1.1546 1.1292 1.2938 1.4283 1.4442 3.2293 1.6149 2.0203 2.6803 1.4775 1.5824 1.8442 3.8677 3.0821 1.3911 1.3962 1.5054 2.4335 7.2648 4.2760 1.3085 3.3501 1.4043 1.3533 1.3417 1.3601 1.4605 1.3594 1.4070 1.6376 1.4329 3.6689 1.5778 3.9056 7.3143 8.7573 9.5507 9.0367 10.3389 9.9093 5.4241 5.4258 5.4075 5.4922 5.5487 5.5949 5.5940 5.4823 5.9214 5.9135 5.9249 6.0208 6.0321 6.1235 6.1295 6.1387 6.1412 6.1965 6.1740 6.2613 6.1878 6.2409 6.2450 6.2711 6.3609 6.4091 6.3523 6.4231 6.4485 6.4948 0.6129 0.3573 0.3311 0.1367 0.0320 0.3228 1.1301 0.1449 0.1478 1.0277 2.9262 0.3707 0.6136 0.4256 1.1278 1.2086 2.9207 2.6573 0.2192 0.5733 0.2477 0.1500 0.9885 1.6036 2.4253 0.6527 0.2397 1.3607 2.8543 6.0769 0.5556 0.9234 0.9182 5.3437 2.5944 6.8299 10.2211 27.7355 16.5476 8.2054 6.9560 0.2031 1.7985 10.8167 0.3536 5.9602 14.2660 3.3621 1.3589 4.1309 3.0426 15.0253 10.5038 0.5296 19.6389 2.7779 25.8104 50.8070 17.7701 0.7175 3.2688 1.7902 5.5827 20.6925 8.1614 65.2484 17.2603 1.6848 46.7753 1.3325 1.1308 5.7445 3.5739 65.0658 1.4691 45.0644 106.6588 0.3889 7.0472 30.6339 26.9433 1.2637 6.6681 167.0035 2.1778 4.4421 1.6338 333.9770 10.7959 124.5692 79.5729 60.0362 42.8724 34.4291 87.3382 4.0468 325.1604 0.1171 46.5043 1.6069 1.4608 50.8731 4.2906 1.6047 11.5137 38.9670 120.3915 7.3430 145.4464 3.3639 52.5437 3.0159 19.5626 28.9052 4.4485 147.0899 5.9977 32.6757 11.7621 13.8678 1.2217 0.1239 7.1639 5.7562 25.2294 16.4787 0.1690 74.2635 41.0822 13.6064 58.6110 667.8033 109.6899 2.7243 491.7093 245.8737 481.0125 28.7347 51.6375 21.8754 30.3995 46.7569 89.2164 51.2387 64.4740 39.9870 37.2362 9.4530 0.9683 2.7796 11.5227 42.7394 133.4475 37.4373 43.3625 31.7269 2.6259 35.1832 26.7741 14.5959 13.9411 8.0826 16.7424 30.0285 8.0645 37.0981 38.8854 19.9078 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.08 0.00 0.00 0.03 0.00 0.01 -0.07 0.00 0.01 0.01 -0.01 -0.02 0.11 0.00 0.01 -0.02 -0.05 -0.04 -0.02 0.05 0.02 0.15 0.00 0.02 -0.08 0.00 0.00 0.00 -0.04 -0.03 -0.03 0.04 0.00 0.24 0.00 0.02 -0.09 0.00 0.02 -0.11 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