Gaussian 09 GINC-KIMIK2027 CBGUSER 000209613 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:18,19,12,13,11,10,8,9,16,14,17,6,15,7,5,4,3,2,1/E:(1,2)(3,4)/rA:50OONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s6s7;s6s8;s4;s5;s5;s1;s2s14;s3s15;s3;s17;s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;s2;s3;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9376.inp" -scrdir="/scratch/" chk=000209613.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 000209613 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 7 14 15 42 16 17 43 5 7 8 11 6 12 13 9 10 20 9 21 10 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 15 37 38 16 39 40 41 18 19 44 45 46 47 48 49 50 1.4418 1.4492 1.4324 0.9869 1.4891 1.5024 1.0238 1.5846 1.5715 1.5598 1.5101 1.5757 1.5316 1.5304 1.5523 1.5538 1.0939 1.5534 1.104 1.5516 1.1025 1.0982 1.0974 1.111 1.0996 1.0997 1.0961 1.0958 1.0982 1.0961 1.0932 1.0959 1.0946 1.0953 1.0958 1.5381 1.1023 1.104 1.5465 1.1134 1.1102 1.1145 1.5352 1.5353 1.1228 1.0924 1.0963 1.1057 1.0945 1.0959 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 16 16 17 5 5 5 7 7 8 4 4 4 6 6 12 5 5 5 9 9 10 1 1 1 4 4 9 4 4 4 10 10 22 6 6 6 7 7 24 6 6 6 8 8 26 4 4 4 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 1 1 1 15 15 37 2 2 2 14 14 16 3 3 3 15 15 40 3 3 3 18 18 19 17 17 17 45 45 46 17 17 17 48 48 49 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 42 17 43 43 7 8 11 8 11 11 6 12 13 12 13 13 9 10 20 10 20 20 4 9 21 9 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 14 16 39 16 39 39 15 40 41 40 41 41 18 19 44 19 44 44 45 46 47 46 47 47 48 49 50 49 50 50 114.4866 109.9087 113.3266 109.8141 111.111 100.6988 102.3016 117.1886 106.6301 113.7657 114.6091 92.6326 114.7098 114.1246 113.7859 113.8904 107.4207 102.736 102.4378 115.209 106.859 114.0607 114.2107 106.4118 111.7568 108.7797 103.8409 112.7168 113.1107 103.8433 110.733 111.5142 111.7651 112.111 106.9563 103.2368 111.9802 111.7347 112.3601 110.9066 106.7283 103.4099 111.4345 111.7919 111.8815 111.7561 106.6801 111.5307 111.8707 110.8543 107.34 107.6108 107.4158 110.7509 113.6766 110.8743 106.737 107.4555 107.0433 113.0636 110.9518 110.9539 107.0926 106.8054 107.7053 103.6028 108.3527 110.5274 112.0414 111.2538 110.8039 109.9712 108.4703 103.1617 111.7799 111.0813 111.9961 107.7026 113.8581 110.7066 109.0427 108.7485 106.6854 107.6632 110.286 111.1765 110.9847 108.4722 108.2579 111.6222 111.1821 110.8456 108.2333 108.23 106.532 112.0407 110.9063 111.6245 107.3319 107.795 106.8907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 14 14 14 7 7 7 42 42 42 17 17 17 43 43 43 16 16 16 43 43 43 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 8 8 8 4 4 4 12 12 12 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 12 12 12 5 5 5 10 10 10 20 20 20 5 5 5 9 9 9 20 20 20 1 1 1 4 4 4 21 21 21 4 4 4 22 22 22 23 23 23 1 1 1 37 37 37 38 38 38 2 2 2 14 14 14 39 39 39 3 3 3 19 19 19 44 44 44 3 3 3 18 18 18 44 44 44 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 9 21 15 37 38 14 16 39 15 40 41 15 40 41 18 19 44 18 19 44 6 12 13 6 12 13 6 12 13 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 28 29 30 28 29 30 28 29 30 9 10 20 9 10 20 9 10 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 6 24 25 6 24 25 6 24 25 6 26 27 6 26 27 6 26 27 2 16 39 2 16 39 2 16 39 3 40 41 3 40 41 3 40 41 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 168.537 -78.7532 46.8439 169.6408 -71.211 50.3756 -45.91 76.6108 -164.4655 151.8896 -87.069 33.1163 -83.2006 37.8408 158.0262 -98.2066 140.5688 20.4763 137.5861 16.3616 -103.731 -55.7946 61.9543 -173.4923 54.0395 171.7884 -63.6582 -179.7205 -61.9716 62.5818 155.4163 37.3472 -85.4311 48.9935 -69.0756 168.1461 -78.3357 163.5953 40.8169 -34.1325 -154.2395 86.7871 71.1415 -48.9655 -167.9389 -162.0306 77.8624 -41.111 -63.5055 56.7338 176.6043 179.4788 -60.2819 59.5885 56.4106 176.6499 -63.4796 55.567 -55.1854 -179.7951 -62.9601 -173.7125 61.6778 173.4625 62.7101 -61.8996 -173.8208 -53.6623 66.9835 -68.8651 51.2934 171.9391 58.1595 178.3179 -61.0363 48.0367 168.3747 -71.933 -56.6426 63.6954 -176.6123 176.3941 -63.2678 56.4244 -34.5114 86.5787 -153.7478 72.8995 -166.0104 -46.3369 -159.901 -38.8108 80.8626 36.6838 -83.661 157.061 -70.9381 168.7171 49.4391 161.951 41.6063 -77.6717 -116.2987 122.8692 3.5085 -1.9911 -122.8232 117.8161 120.5274 -0.3047 -119.6654 -1.3533 118.6864 -121.755 118.0516 -121.9087 -2.35 -121.8709 -1.8312 117.7275 56.3604 -64.1835 169.922 -60.2207 179.2354 53.3409 175.1256 54.5818 -71.3128 160.2967 36.2872 -79.6837 -78.2878 157.7027 41.7318 47.1031 -76.9063 167.1228 177.3909 -61.6411 56.6596 -61.8224 59.1456 177.4463 56.9876 177.9557 -63.7436 -64.4462 175.6402 56.5621 176.3289 56.4152 -62.6628 57.3898 -62.5238 178.3982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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= 15576 NPrTT= 76737 LenC2= 14215 LenP2D= 44987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.20D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00268 0.00298 0.00304 0.00307 0.00355 0.00374 0.00483 0.00572 0.00590 0.00811 0.00996 0.01260 0.01357 0.01907 0.02207 0.02501 0.02855 0.03070 0.03517 0.03782 0.04119 0.04157 0.04185 0.04381 0.04446 0.04542 0.04654 0.04890 0.05058 0.05140 0.05196 0.05231 0.05254 0.05375 0.05466 0.05476 0.05537 0.05575 0.05584 0.05614 0.05635 0.05647 0.05657 0.05723 0.05752 0.05876 0.05900 0.06053 0.06712 0.06723 0.06815 0.06926 0.07218 0.07498 0.07572 0.08036 0.08931 0.09119 0.09126 0.10472 0.10817 0.11222 0.11726 0.11962 0.12495 0.13150 0.13699 0.15579 0.15836 0.15883 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16022 0.16063 0.16119 0.16218 0.16330 0.16615 0.17171 0.17540 0.17934 0.19031 0.20489 0.22076 0.22359 0.22646 0.24334 0.24713 0.24907 0.25274 0.25599 0.26963 0.27060 0.27428 0.28183 0.28919 0.29071 0.29334 0.29587 0.29840 0.31321 0.31620 0.31978 0.32329 0.32467 0.32654 0.32715 0.33169 0.33295 0.33345 0.33442 0.33485 0.33742 0.33761 0.33884 0.33910 0.33960 0.34030 0.34096 0.34114 0.34121 0.34141 0.34150 0.34156 0.34191 0.34264 0.34315 0.34338 0.34446 0.34552 0.34697 0.36544 0.38561 0.40116 0.41582 0.44220 0.49941 RFO step: Lambda=-8.54405928D-08. 1 2 0.00106836 0.00000069 0.00000041 0.00000001 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 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.77935 2.78765 2.78099 1.88101 2.79815 2.81676 1.94643 3.00316 2.95372 2.96013 2.89280 2.97371 2.92878 2.92483 2.94570 2.94280 2.08618 2.96857 2.10081 2.96847 2.08236 2.08825 2.08688 2.08865 2.08750 2.08828 2.08972 2.09152 2.08948 2.09091 2.08379 2.09103 2.08277 2.09144 2.09122 2.90069 2.09906 2.09227 2.92630 2.09050 2.10514 2.08700 2.92005 2.91466 2.11538 2.09004 2.08920 2.08816 2.09239 2.08681 2.08981 1.98461 1.84143 2.02950 1.93734 1.93146 1.75907 1.78038 2.05069 1.85633 1.99070 1.99709 1.62697 2.00117 1.98477 1.99128 1.99150 1.86605 1.79237 1.79093 2.01167 1.86571 1.98855 1.99215 1.91493 1.99270 1.87294 1.81383 1.92711 1.94245 1.81721 1.92621 1.92705 1.96242 1.95395 1.87747 1.79759 1.96008 1.94251 1.95373 1.93072 1.87979 1.79404 1.94608 1.94279 1.95033 1.96002 1.87196 1.93937 1.95024 1.93297 1.88446 1.87795 1.87590 1.92004 1.98741 1.92791 1.87345 1.87212 1.87850 1.98129 1.91976 1.92915 1.87870 1.87778 1.87321 1.84170 1.91096 1.93755 1.92900 1.91662 1.92647 1.91593 1.92526 1.83872 1.95697 1.90718 1.91602 1.93911 1.98461 1.89805 1.88046 1.88558 1.87260 1.92919 1.89821 1.93415 1.93300 1.88415 1.88484 1.92901 1.91646 1.94866 1.90032 1.88306 1.88502 1.94389 1.93340 1.92050 1.88189 1.89054 1.89210 3.01243 -1.24317 0.91822 -3.01092 -0.93458 1.19676 -0.71804 1.44696 -2.76957 2.79407 -1.36414 0.72094 -1.26078 0.86419 2.94928 -1.33202 2.82551 0.75614 2.71995 0.59429 -1.47508 -0.97474 1.09180 -3.03653 0.93625 3.00279 -1.12553 3.13477 -1.08188 1.07298 2.78814 0.65042 -1.43419 0.93702 -1.20070 2.99787 -1.28104 2.86443 0.77982 -0.57865 -2.68833 1.52144 1.25711 -0.85258 -2.92599 -2.81185 1.36166 -0.71176 -1.06416 1.04193 3.13276 -3.11683 -1.01074 1.08009 1.02329 3.12939 -1.06296 0.96214 -0.97233 3.13475 -1.11260 -3.04708 1.06001 3.01830 1.08383 -1.09227 -3.09739 -0.99370 1.12231 -1.25014 0.85355 2.96957 0.96868 3.07236 -1.09481 0.84429 2.95036 -1.26742 -0.99343 1.11264 -3.10513 3.07107 -1.10604 0.95937 -0.59234 1.51264 -2.66142 1.28563 -2.89258 -0.78345 -2.78012 -0.67514 1.43399 0.64974 -1.44209 2.75140 -1.22924 2.96212 0.87241 2.83864 0.74682 -1.34289 -2.12705 2.04681 -0.04976 -0.04154 -2.15086 2.03576 2.03260 -0.07673 -2.17329 -0.03687 2.05202 -2.12662 2.04841 -2.14589 -0.04134 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0.00002 0.00006 0.00006 -0.00003 -0.00001 0.00004 -0.00004 -0.00002 -0.00003 0.00013 0.00003 -0.00005 0.00002 -0.00010 0.00017 -0.00007 -0.00013 0.00003 0.00002 -0.00003 0.00004 -0.00016 0.00010 0.00003 0.00000 -0.00001 -0.00009 0.00000 -0.00015 0.00010 0.00009 0.00006 0.00003 -0.00010 0.00004 0.00006 -0.00004 0.00002 -0.00001 0.00001 0.00015 0.00004 -0.00003 -0.00017 0.00045 0.00055 0.00049 -0.00058 -0.00058 -0.00060 -0.00038 -0.00026 -0.00041 0.00136 0.00132 0.00128 0.00122 0.00118 0.00114 0.00002 -0.00005 -0.00003 0.00015 0.00008 0.00010 -0.00041 -0.00059 -0.00066 -0.00040 -0.00058 -0.00065 -0.00035 -0.00052 -0.00059 0.00055 0.00036 0.00046 0.00041 0.00021 0.00032 0.00042 0.00022 0.00032 0.00026 0.00029 0.00039 0.00004 0.00008 0.00017 0.00016 0.00020 0.00029 0.00118 0.00118 0.00118 0.00147 0.00147 0.00147 0.00140 0.00140 0.00140 0.00030 0.00030 0.00013 0.00055 0.00055 0.00038 0.00045 0.00045 0.00028 -0.00077 -0.00083 -0.00081 -0.00095 -0.00101 -0.00099 -0.00075 -0.00081 -0.00079 -0.00076 -0.00069 -0.00074 -0.00092 -0.00085 -0.00090 -0.00094 -0.00087 -0.00092 0.00000 -0.00006 -0.00012 0.00019 0.00013 0.00006 0.00016 0.00010 0.00003 -0.00009 -0.00009 -0.00011 0.00004 0.00004 0.00002 0.00008 0.00008 0.00006 -0.00032 -0.00033 -0.00033 -0.00022 -0.00023 -0.00023 -0.00027 -0.00028 -0.00028 -0.00010 -0.00014 -0.00010 -0.00022 -0.00026 -0.00022 -0.00026 -0.00029 -0.00025 0.00037 0.00031 0.00032 0.00026 0.00020 0.00021 0.00040 0.00034 0.00035 -0.00001 0.00014 0.00013 0.00018 0.00033 0.00032 0.00020 0.00035 0.00035 -0.00056 -0.00053 -0.00054 -0.00055 -0.00053 -0.00054 -0.00037 -0.00035 -0.00036 -0.00013 -0.00018 -0.00007 -0.00008 -0.00013 -0.00002 -0.00028 -0.00033 -0.00022 2.77935 2.78756 2.78101 1.88090 2.79812 2.81684 1.94640 3.00315 2.95371 2.96024 2.89285 2.97375 2.92874 2.92490 2.94567 2.94283 2.08620 2.96864 2.10084 2.96841 2.08237 2.08826 2.08693 2.08862 2.08750 2.08829 2.08973 2.09154 2.08948 2.09093 2.08381 2.09104 2.08275 2.09145 2.09124 2.90059 2.09908 2.09235 2.92620 2.09051 2.10518 2.08704 2.92007 2.91461 2.11539 2.09004 2.08919 2.08814 2.09240 2.08683 2.08983 1.98475 1.84151 2.02949 1.93730 1.93140 1.75879 1.78060 2.05069 1.85636 1.99082 1.99700 1.62697 2.00098 1.98485 1.99118 1.99170 1.86607 1.79216 1.79118 2.01167 1.86569 1.98853 1.99215 1.91495 1.99287 1.87286 1.81381 1.92711 1.94237 1.81726 1.92608 1.92714 1.96242 1.95400 1.87742 1.79759 1.96012 1.94245 1.95366 1.93086 1.87975 1.79401 1.94605 1.94281 1.95036 1.96001 1.87198 1.93933 1.95030 1.93294 1.88444 1.87799 1.87588 1.92005 1.98732 1.92791 1.87344 1.87214 1.87856 1.98135 1.91973 1.92914 1.87874 1.87774 1.87319 1.84167 1.91108 1.93758 1.92896 1.91665 1.92637 1.91611 1.92519 1.83859 1.95701 1.90719 1.91599 1.93915 1.98445 1.89814 1.88049 1.88558 1.87259 1.92910 1.89821 1.93400 1.93310 1.88424 1.88490 1.92903 1.91636 1.94870 1.90038 1.88302 1.88504 1.94387 1.93341 1.92064 1.88194 1.89052 1.89194 3.01288 -1.24262 0.91871 -3.01149 -0.93517 1.19616 -0.71841 1.44669 -2.76998 2.79543 -1.36283 0.72222 -1.25956 0.86537 2.95041 -1.33200 2.82546 0.75611 2.72009 0.59437 -1.47498 -0.97516 1.09121 -3.03718 0.93585 3.00222 -1.12618 3.13442 -1.08240 1.07239 2.78869 0.65078 -1.43373 0.93743 -1.20048 2.99819 -1.28062 2.86465 0.78014 -0.57839 -2.68803 1.52183 1.25714 -0.85250 -2.92582 -2.81169 1.36185 -0.71147 -1.06298 1.04311 3.13394 -3.11536 -1.00927 1.08156 1.02470 3.13079 -1.06157 0.96244 -0.97203 3.13488 -1.11205 -3.04653 1.06039 3.01875 1.08428 -1.09199 -3.09816 -0.99454 1.12150 -1.25109 0.85254 2.96858 0.96792 3.07155 -1.09560 0.84353 2.94967 -1.26816 -0.99435 1.11179 -3.10604 3.07013 -1.10691 0.95844 -0.59233 1.51258 -2.66154 1.28582 -2.89245 -0.78338 -2.77995 -0.67504 1.43402 0.64965 -1.44218 2.75128 -1.22920 2.96216 0.87244 2.83872 0.74689 -1.34283 -2.12737 2.04648 -0.05009 -0.04176 -2.15109 2.03553 2.03233 -0.07701 -2.17357 -0.03696 2.05188 -2.12672 2.04818 -2.14615 -0.04157 -2.11902 -0.03017 2.07442 0.94940 -1.19706 2.95771 -1.11500 3.02173 0.89331 3.03880 0.89235 -1.23607 2.98056 0.79607 -1.22187 -1.16130 2.93739 0.91945 0.96208 -1.22240 3.04283 3.08078 -1.10560 0.98462 -1.09738 0.99943 3.08965 0.96293 3.05974 -1.13323 -1.08564 3.10301 1.01117 3.07425 0.97972 -1.11212 1.01435 -1.08018 3.11115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.006486 0.001068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.909170e-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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 7 14 15 42 16 17 43 5 7 8 11 6 12 13 9 10 20 9 21 10 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 15 37 38 16 39 40 41 18 19 44 45 46 47 48 49 50 1.4708 1.4752 1.4716 0.9954 1.4807 1.4906 1.03 1.5892 1.563 1.5664 1.5308 1.5736 1.5498 1.5478 1.5588 1.5573 1.104 1.5709 1.1117 1.5708 1.1019 1.1051 1.1043 1.1053 1.1047 1.1051 1.1058 1.1068 1.1057 1.1065 1.1027 1.1065 1.1022 1.1067 1.1066 1.535 1.1108 1.1072 1.5485 1.1062 1.114 1.1044 1.5452 1.5424 1.1194 1.106 1.1056 1.105 1.1072 1.1043 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 15 16 16 17 5 5 5 7 7 8 4 4 4 6 6 12 5 5 5 9 9 10 1 1 1 4 4 9 4 4 4 10 10 22 6 6 6 7 7 24 6 6 6 8 8 26 4 4 4 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 1 1 1 15 15 37 2 2 2 14 14 16 3 3 3 15 15 40 3 3 3 18 18 19 17 17 17 45 45 46 17 17 17 48 48 49 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 42 17 43 43 7 8 11 8 11 11 6 12 13 12 13 13 9 10 20 10 20 20 4 9 21 9 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 14 16 39 16 39 39 15 40 41 40 41 41 18 19 44 19 44 44 45 46 47 46 47 47 48 49 50 49 50 50 113.7096 105.506 116.2816 111.0015 110.6647 100.7873 102.0085 117.4961 106.3596 114.0585 114.4249 93.2187 114.6584 113.7188 114.0919 114.1046 106.917 102.695 102.613 115.2604 106.8972 113.9355 114.142 109.7173 114.1735 107.3115 103.9246 110.4154 111.2941 104.1187 110.3639 110.4121 112.4383 111.9532 107.5712 102.9942 112.3045 111.2978 111.9404 110.6223 107.704 102.791 111.5024 111.314 111.7458 112.3007 107.2552 111.1176 111.7403 110.7513 107.9715 107.5988 107.481 110.0101 113.87 110.461 107.3409 107.2646 107.63 113.5196 109.994 110.5322 107.6416 107.5887 107.3269 105.5216 109.4898 111.0134 110.5238 109.8145 110.3784 109.775 110.3093 105.351 112.1262 109.2733 109.7797 111.1026 113.7099 108.75 107.7425 108.0358 107.2919 110.5346 108.7595 110.8185 110.7528 107.954 107.9936 110.5241 109.8048 111.6502 108.8805 107.8916 108.0038 111.3764 110.7756 110.0363 107.8245 108.3201 108.4095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 14 14 14 7 7 7 42 42 42 17 17 17 43 43 43 16 16 16 43 43 43 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 8 8 8 4 4 4 12 12 12 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 12 12 12 5 5 5 10 10 10 20 20 20 5 5 5 9 9 9 20 20 20 1 1 1 4 4 4 21 21 21 4 4 4 22 22 22 23 23 23 1 1 1 37 37 37 38 38 38 2 2 2 14 14 14 39 39 39 3 3 3 19 19 19 44 44 44 3 3 3 18 18 18 44 44 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 9 21 15 37 38 14 16 39 15 40 41 15 40 41 18 19 44 18 19 44 6 12 13 6 12 13 6 12 13 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 28 29 30 28 29 30 28 29 30 9 10 20 9 10 20 9 10 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 6 24 25 6 24 25 6 24 25 6 26 27 6 26 27 6 26 27 2 16 39 2 16 39 2 16 39 3 40 41 3 40 41 3 40 41 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 172.5994 -71.2283 52.6102 -172.5129 -53.5477 68.5693 -41.1404 82.9046 -158.6848 160.0884 -78.1595 41.3071 -72.2375 49.5145 168.9811 -76.3191 161.8896 43.3235 155.8414 34.05 -84.516 -55.8486 62.5554 -173.9801 53.6434 172.0473 -64.4881 179.6089 -61.9871 61.4774 159.7484 37.2666 -82.1731 53.6871 -68.7948 171.7655 -73.3982 164.1199 44.6802 -33.154 -154.0298 87.1724 72.0268 -48.849 -167.6468 -161.107 78.0172 -40.7807 -60.972 59.6981 179.4941 -178.5814 -57.9112 61.8848 58.6304 179.3006 -60.9034 55.1267 -55.7105 179.6082 -63.7473 -174.5845 60.7341 172.9361 62.0989 -62.5824 -177.4674 -56.935 64.3037 -71.6275 48.9048 170.1436 55.5012 176.0335 -62.7277 48.3743 169.043 -72.6176 -56.9193 63.7495 -177.9111 175.9596 -63.3717 54.9677 -33.9384 86.6679 -152.488 73.6613 -165.7323 -44.8882 -159.2889 -38.6826 82.1616 37.2276 -82.6254 157.6434 -70.4301 169.7169 49.9857 162.6424 42.7894 -76.9419 -121.8713 117.2735 -2.8508 -2.38 -123.2353 116.6404 116.4592 -4.396 -124.5204 -2.1123 117.572 -121.8463 117.3652 -122.9505 -2.3688 -121.396 -1.7117 118.87 54.3754 -68.6043 169.4464 -63.8998 173.1206 51.1712 174.0879 51.1082 -70.8411 170.7744 45.6038 -70.0157 -66.548 168.2813 52.6618 55.1117 -70.0589 174.3216 176.5474 -63.3159 56.4456 -62.8434 57.2933 177.0548 55.1933 175.33 -64.9085 -62.1954 177.7997 57.9396 176.1462 56.1413 -63.7188 58.1336 -61.8713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:18,19,12,13,11,10,8,9,16,14,17,6,15,7,5,4,3,2,1/E:(1,2)(3,4)/rA:50OONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s6s7;s6s8;s4;s5;s5;s1;s2s14;s3s15;s3;s17;s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;s2;s3;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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9.809978 4.367276 3.204432 2.625233 2.443631 2.975540 4.651802 0.000000 5.108667 5.118700 2.158915 6.946024 7.940482 6.954866 6.257096 6.088007 6.226103 6.134123 7.796555 8.993215 8.904488 4.899962 4.213162 2.703417 1.119413 2.169609 2.167646 7.579895 7.057393 5.144188 6.762718 6.955568 5.274631 6.848236 5.226935 8.451991 8.534966 7.296113 9.711142 8.687151 9.646597 8.518992 9.547812 9.644632 5.952835 4.589100 4.605893 2.780385 2.736761 5.333766 2.627151 0.000000 5.244907 6.413759 3.455263 6.392672 6.954161 5.677751 5.893413 5.334920 5.331330 4.787875 7.585220 8.110789 7.747723 5.391824 5.396809 4.144228 2.193017 1.106002 2.817327 6.029379 6.860696 4.722682 6.006462 6.073896 4.319684 5.281451 3.707983 8.112510 8.382712 7.413824 8.601905 7.948447 8.936600 7.311711 8.167018 8.668352 6.462809 4.813977 6.000677 4.710560 3.681648 6.316477 4.227886 2.477335 0.000000 4.225351 5.721923 2.773608 5.551138 6.006480 4.669459 4.720105 4.877651 3.980991 4.242651 6.841018 6.924930 7.061308 4.135012 4.499027 3.649003 2.183484 1.105559 2.761098 4.998314 5.561177 4.386482 5.790431 4.542209 2.885271 4.986832 3.231035 7.534084 7.461898 6.775161 7.408987 6.587693 7.806017 6.874550 7.441621 7.977592 5.106475 3.338777 5.022284 4.538502 3.368484 5.656796 3.567317 3.090889 1.799126 0.000000 3.526862 4.854617 2.747328 4.764173 5.551004 4.487173 4.278005 3.791532 4.029773 3.596018 5.867069 6.715394 6.443664 3.886624 3.975672 2.900731 2.206507 1.105008 3.512962 5.106121 5.263647 3.057767 4.551398 4.912044 3.141066 4.323502 2.670268 6.450235 6.662550 5.644458 7.353289 6.560684 7.439019 6.067835 7.025387 7.263877 4.976697 3.542167 4.780452 3.640110 2.167540 4.629358 3.747734 2.557714 1.787515 1.788430 0.000000 6.470485 6.337272 2.753118 8.558025 9.385263 8.250603 7.517868 7.970153 7.246469 7.786596 9.508079 10.179567 10.546087 5.734844 5.127271 4.029636 2.202238 3.513047 1.107246 8.703520 8.118641 7.130631 8.812388 7.662041 6.210532 8.578050 6.821694 10.313517 10.063494 9.074468 10.816990 9.651900 10.924521 10.335118 11.070599 11.336411 6.588157 5.119324 5.004247 4.179380 4.571273 6.813618 2.382046 2.507920 3.813171 3.800554 4.377384 0.000000 6.664831 7.138310 3.434388 8.373153 9.010668 7.715737 7.515919 7.564807 6.983019 7.110092 9.495630 9.946603 10.016107 6.240128 5.923287 4.675025 2.192413 2.765844 1.104293 8.026669 8.282838 6.838223 8.346031 7.475628 5.887268 7.734731 6.045856 10.186568 10.157675 9.198596 10.463861 9.551269 10.784451 9.707898 10.431136 10.910227 7.205324 5.517031 6.079953 5.005521 4.822094 7.394202 3.570704 2.522075 2.588945 3.062503 3.803916 1.787180 0.000000 5.851342 6.424329 2.697718 7.726404 8.305026 7.036227 6.615621 7.231883 6.036816 6.775015 8.865829 9.010997 9.500388 5.143721 5.035678 4.161224 2.184183 2.816529 1.105879 7.336516 7.216543 6.578307 8.168519 6.327304 4.966698 7.564522 5.798906 9.687293 9.365026 8.628843 9.528803 8.458216 9.858096 9.386209 9.895408 10.362232 5.967679 4.271415 5.028610 4.742953 4.521626 6.749028 2.693232 3.092528 3.226917 2.582057 3.813100 1.794082 1.792698 0.000000 0.5966494 0.2065585 0.1758595 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= 248 248 248 248 248 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 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= 15576 NPrTT= 76737 LenC2= 14088 LenP2D= 44339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.19D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 245 245 245 245 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -831.851377359446 -831.985667785006 -0.134290425560 -832.323160989884 -0.337493204878 -832.330688972395 -0.007527982512 -832.335476804992 -0.004787832597 -832.335612257818 -0.000135452826 -832.335624995472 -0.000012737654 -832.335395904331 0.000229091141 -832.335396464474 -0.000000560143 -832.335396527024 -0.000000062550 -832.335396675630 -0.000000148607 -832.335396679844 -0.000000004213 -832.335396680330 -0.000000000486 -832.335396680376 -0.000000000046 -832.335396680415 -0.000000000040 -832.335396680 15 8.286256720198e+02 -5.259044792634e+03 1.937552881094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428579. IVT= 212186 IEndB= 212186 NGot= 939524096 MDV= 431192530 LenX= 431192530 LenY= 431128585 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.99799547e-01 -8.75348489e-01 3.56136096e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002988685 0.006565630 -0.008292046 -0.003627733 0.024809225 -0.017344407 -0.004760686 -0.010731711 -0.014730924 -0.003187943 -0.003876030 0.007592221 0.008955930 -0.003141400 -0.001282584 0.000147278 0.003008883 -0.002209885 -0.004249217 -0.005700399 -0.012948090 0.004193370 0.004429088 -0.000075367 -0.000165055 -0.005473311 0.004097510 0.000422800 -0.006518585 0.000215797 -0.000861759 0.005057706 -0.001879238 0.000732650 0.001983309 0.003273768 0.001317553 -0.000358124 -0.005263074 0.007992496 -0.001688891 0.000526987 0.005039256 -0.002098398 0.004427069 0.000086273 0.000529663 0.013638546 0.001341395 0.002629455 0.005387573 -0.004730244 0.000674168 -0.002349674 -0.000742355 -0.002428970 -0.000267915 -0.001521554 -0.005772070 0.002281236 -0.003841788 0.002020525 0.001857616 -0.001468952 0.000547852 0.000056231 -0.004130250 0.001063060 -0.002470179 -0.001667714 -0.000564291 0.004939944 -0.010521010 0.004665322 -0.000354491 -0.002110801 -0.002341368 -0.001849168 0.003304234 -0.001810310 0.001414569 -0.003762429 -0.000813168 -0.005356750 -0.003110430 0.003287839 0.005768290 0.003308317 0.003375197 -0.001590997 -0.003904957 -0.005482471 0.001398092 0.004160020 0.001943136 0.004549966 -0.004948996 0.004629392 -0.001448113 0.002038835 -0.001380786 -0.004841074 -0.003431879 -0.005457989 0.003606636 -0.005398995 0.004743651 0.000058955 0.002547606 0.004668465 0.004033287 0.003496436 -0.000180905 0.002604956 -0.002547005 -0.008394378 0.000130666 0.001433882 0.001842793 0.000323787 0.004864265 0.002036375 0.004880524 -0.003907221 -0.003190231 0.001095506 0.005183891 0.001301017 0.001131146 0.002167061 0.002767008 0.004111059 -0.001730761 -0.009769460 -0.002171207 0.003735814 0.002103831 0.004779385 0.007054212 -0.003815545 -0.001157660 0.004828994 0.003423312 -0.005573916 -0.000838136 -0.006123274 -0.000933838 -0.000173383 0.003006164 0.006209276 0.024809225 0.004972747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -832.353531805941 -832.353541541824 -0.000009735884 -832.353541507990 0.000000033835 -832.353541578994 -0.000000071004 -832.353541581814 -0.000000002820 -832.353541582291 -0.000000000477 -832.353541582304 -0.000000000013 -832.353541582 7 8.279567239181e+02 -5.199842402406e+03 1.908356408026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428579. IVT= 212186 IEndB= 212186 NGot= 939524096 MDV= 431192530 LenX= 431192530 LenY= 431128585 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761901 -18.740084 -13.974661 -9.942114 -9.940917 -9.933527 -9.926089 -9.906819 -9.906626 -9.903614 -9.894619 -9.886949 -9.883948 -9.883249 -9.880171 -9.879085 -9.878098 -9.877147 -9.876613 -0.935116 -0.904982 -0.816149 -0.791966 -0.702349 -0.684424 -0.678749 -0.669962 -0.651669 -0.615995 -0.605387 -0.601559 -0.583639 -0.562365 -0.540153 -0.518825 -0.511525 -0.474346 -0.459765 -0.443671 -0.432058 -0.428271 -0.423329 -0.414781 -0.412631 -0.392812 -0.391855 -0.384948 -0.381568 -0.365031 -0.360084 -0.352232 -0.342309 -0.340222 -0.339034 -0.336338 -0.331246 -0.328397 -0.323985 -0.318951 -0.314392 -0.311661 -0.299588 -0.296496 -0.291731 -0.286081 -0.284241 -0.274482 -0.269902 -0.265314 -0.258902 -0.244802 -0.242137 -0.206089 -0.203449 -0.164701 0.039103 0.063406 0.066367 0.071586 0.075128 0.085458 0.098410 0.104822 0.106025 0.108941 0.114724 0.116960 0.118426 0.124592 0.126946 0.129670 0.133819 0.135698 0.139227 0.147682 0.148308 0.157315 0.159362 0.160612 0.163349 0.165412 0.169072 0.175283 0.178160 0.180194 0.183252 0.187271 0.191151 0.192937 0.200629 0.205300 0.206782 0.211320 0.218675 0.222467 0.225144 0.230835 0.234332 0.241211 0.243841 0.245618 0.255219 0.263594 0.268882 0.271356 0.274912 0.281586 0.289129 0.304388 0.306437 0.310455 0.315451 0.322800 0.328685 0.336120 0.341964 0.348866 0.354596 0.356130 0.360489 0.373643 0.379302 0.381033 0.387730 0.403600 0.407419 0.410399 0.413071 0.418066 0.422971 0.434602 0.436629 0.449734 0.457537 0.471296 0.473812 0.482207 0.493096 0.504581 0.510355 0.512648 0.526860 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13234 0.85942 0.93370 0.94055 0.99208 1.31359 1.11449 0.22579 0.46035 0.37299 1.13236 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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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.345290 -0.455632 -0.336898 0.305139 0.347926 -0.206306 -0.059122 -0.554480 -0.527483 -0.487418 -0.821025 -0.786680 -0.791087 -0.270384 -0.113780 -0.425848 -0.022705 -0.663992 -0.720280 0.239704 0.223550 0.238033 0.226492 0.236902 0.216663 0.231288 0.208962 0.218787 0.210525 0.223973 0.213419 0.230776 0.214589 0.237895 0.212180 0.212073 0.200684 0.218188 0.207971 0.228881 0.217608 0.348470 0.249084 0.188341 0.201373 0.210876 0.220454 0.209047 0.216320 0.222234 0.00000 -2.51075202e-01 -8.37620903e-01 4.90630803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6382 -2.1290 1.2471 2.5486 -110.5548 -128.6962 -118.4904 -6.2287 2.5024 4.3019 8.6923 -9.4490 0.7567 -6.2287 2.5024 4.3019 46.7537 -22.7977 12.4275 -20.7828 -5.7098 14.3574 -1.8079 10.7057 16.2165 13.4236 -6074.6387 -2018.2544 -793.5411 107.3937 -135.3318 -8.2221 85.5561 -173.0289 42.2054 -1384.4831 -1195.8901 -437.5486 46.4899 -34.0883 44.7172 0 -832.3535416 9.849E-9 1.791E-5 6.4625078,-7.0251325,0.5626247,-4.6309223,1.8604869,3.1983582 C01 [X(C16H31N1O2)] -0.2510752 -0.8376209 0.4906308 @ 0.000021998 0.000019582 0.000035352 -0.000036151 0.000034438 -0.000041338 -0.000013479 0.000018311 -0.000036337 -0.000001650 -0.000017245 0.000005019 0.000014974 0.000019994 0.000027076 0.000004171 0.000003843 -0.000011572 -0.000033754 -0.000028080 -0.000013376 0.000027741 -0.000029252 -0.000005435 -0.000016084 -0.000006166 -0.000017618 0.000025798 -0.000014170 -0.000006265 -0.000003875 0.000000269 -0.000021784 0.000012079 -0.000003355 -0.000022737 -0.000013968 -0.000008842 -0.000017242 -0.000017047 0.000024907 -0.000071287 -0.000009909 -0.000052462 0.000032097 -0.000004096 0.000011020 0.000064041 0.000037236 -0.000034643 0.000015167 -0.000022021 0.000011075 -0.000001561 -0.000024228 0.000044048 -0.000015475 -0.000003117 -0.000008551 0.000006549 -0.000004315 0.000010126 0.000003721 0.000002082 0.000000047 -0.000000188 0.000007006 -0.000004090 -0.000008914 -0.000007832 0.000016552 0.000017885 -0.000015985 -0.000000972 0.000002970 0.000007809 -0.000009457 0.000004460 0.000013929 -0.000002514 0.000002484 -0.000011489 -0.000006831 -0.000010413 -0.000003315 0.000006879 -0.000002578 0.000007191 -0.000006755 -0.000012979 -0.000006350 -0.000010646 -0.000000589 0.000020541 0.000007389 0.000006653 -0.000004738 0.000008419 -0.000010738 -0.000008808 -0.000001642 -0.000002714 -0.000003502 -0.000010986 0.000006217 -0.000007466 -0.000001144 -0.000008029 0.000005689 0.000005080 0.000011182 0.000003483 -0.000015994 0.000024848 -0.000003105 0.000014744 -0.000019158 0.000015735 -0.000004151 -0.000012430 -0.000017450 0.000003538 -0.000003989 0.000038251 0.000002024 0.000004770 -0.000014163 0.000011884 0.000004233 0.000005927 0.000012432 0.000012007 0.000005158 -0.000003900 -0.000000031 0.000007272 0.000009805 0.000014695 0.000011757 -0.000010762 0.000019081 0.000009105 0.000014639 0.000011868 -0.000001220 -0.000013898 0.000020619 0.000004186 -0.000004538 0.000021785 238.17669999999987 AuxInfo=1/0/N:18,19,12,13,11,10,8,9,16,14,17,6,15,7,5,4,3,2,1/E:(1,2)(3,4)/rA:50OONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s6s7;s6s8;s4;s5;s5;s1;s2s14;s3s15;s3;s17;s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;s2;s3;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000209613 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:18,19,12,13,11,10,8,9,16,14,17,6,15,7,5,4,3,2,1/E:(1,2)(3,4)/rA:50OONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s6s7;s6s8;s4;s5;s5;s1;s2s14;s3s15;s3;s17;s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;s2;s3;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10165.inp" -scrdir="/scratch/" chk=000209613-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 000209613 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000276 0.000089 0.060249 0.024438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.331286e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1631.1757418935 252 580 252 75 75 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 0 238.17669999999987 AuxInfo=1/0/N:18,19,12,13,11,10,8,9,16,14,17,6,15,7,5,4,3,2,1/E:(1,2)(3,4)/rA:50OONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s6s7;s6s8;s4;s5;s5;s1;s2s14;s3s15;s3;s17;s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;s2;s3;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.745618 0.000000 3.766419 3.781221 0.000000 2.481422 4.844971 6.003918 0.000000 3.736799 6.299419 7.001067 1.589204 0.000000 3.553676 6.292103 6.111446 2.298405 1.573618 0.000000 1.470770 4.072138 4.934920 1.563044 2.428683 2.449242 0.000000 2.821986 5.072453 5.617341 1.566434 2.452581 2.444543 2.505211 0.000000 2.554046 5.238897 4.993841 2.468317 2.446272 1.558797 1.570902 2.932794 0.000000 3.554118 6.092721 5.738712 2.474213 2.443676 1.557260 2.978504 1.570849 2.503200 0.000000 3.156754 4.784037 6.836794 1.530805 2.667449 3.776774 2.595639 2.603872 3.867635 3.866667 0.000000 4.410987 6.821452 7.761095 2.642492 1.549842 2.620950 2.956435 3.894667 2.984531 3.882773 3.269537 0.000000 5.027957 7.463770 8.232721 2.626772 1.547753 2.619389 3.868406 2.987499 3.881556 2.962604 3.245318 2.488688 0.000000 1.475159 2.459754 3.072658 3.826949 4.880660 4.517929 2.466591 4.239423 3.156170 4.718336 4.441342 5.265997 6.298560 0.000000 2.396693 1.471637 2.498312 4.852092 6.120175 5.774776 3.753309 4.984957 4.541421 5.654140 5.229138 6.648218 7.421267 1.534978 0.000000 2.984209 2.479033 1.480716 5.276770 6.519372 5.921676 4.379524 4.935066 4.881948 5.451744 5.848564 7.327427 7.688585 2.558255 1.548532 0.000000 4.628967 4.992735 1.490566 6.523271 7.395282 6.315229 5.663628 5.810113 5.464183 5.692779 7.501561 8.341863 8.469172 4.271088 3.845072 2.523658 0.000000 4.270799 5.430465 2.495064 5.677037 6.343130 5.130614 5.004972 4.802806 4.546359 4.404764 6.840997 7.405586 7.299823 4.304444 4.343266 3.189730 1.545223 0.000000 5.910422 6.227780 2.465644 7.820196 8.542699 7.329804 6.836075 7.169167 6.420285 6.847154 8.879901 9.385948 9.660434 5.326761 4.959469 3.816106 1.542370 2.540790 0.000000 4.561734 7.305935 6.785974 3.352064 2.275443 1.103958 3.437961 3.443934 2.246083 2.247230 4.773813 2.964071 2.976428 5.374958 6.680294 6.778663 6.873511 5.597659 7.727269 0.000000 2.090961 4.189803 5.508069 2.211615 2.852073 3.191871 1.111699 3.487981 2.229802 3.994876 2.756525 2.789352 4.309578 2.635247 3.986926 4.935974 6.422869 5.915179 7.517948 4.046953 0.000000 2.341915 4.253077 4.752566 2.206647 3.401714 3.197406 2.643899 1.101938 3.240117 2.236789 3.013847 4.725873 4.080105 3.700782 4.169605 3.960009 4.963928 4.128047 6.402722 4.211628 3.657799 0.000000 3.768781 5.727617 6.515087 2.209592 2.922289 3.225120 3.475429 1.105056 3.969399 2.233075 2.740538 4.383683 2.892848 5.224544 5.838125 5.731152 6.621313 5.603550 8.020923 4.106170 4.349075 1.780630 0.000000 3.285693 5.794328 5.519779 3.259203 2.935644 2.226219 2.232412 3.976449 1.104330 3.481731 4.511177 2.909951 4.391014 3.528987 5.026484 5.548252 6.090533 5.268828 6.869054 2.517343 2.388581 4.319875 4.972306 0.000000 2.581499 5.089109 4.114133 3.199606 3.396951 2.214277 2.216394 3.216423 1.105268 2.632183 4.604942 4.082855 4.714820 2.937416 4.160095 4.230724 4.454632 3.515007 5.348300 2.755768 2.990889 3.231727 4.298069 1.784240 0.000000 4.617374 7.087876 6.689074 3.222335 2.885478 2.215037 3.995184 2.230159 3.482936 1.104655 4.454501 4.341174 2.823949 5.818143 6.709958 6.418374 6.483874 5.101519 7.599582 2.525346 4.956918 2.998393 2.393431 4.357727 3.641636 0.000000 3.582777 5.982445 4.986469 3.258808 3.412323 2.212970 3.344807 2.237447 2.669756 1.105067 4.663739 4.738025 4.058248 4.534046 5.343506 4.904461 4.757485 3.381750 5.845510 2.723287 4.415756 2.411156 2.980538 3.646374 2.321126 1.779223 0.000000 4.131283 5.687281 7.697797 2.187696 2.954882 4.201357 3.554078 2.864816 4.636824 4.116616 1.105833 3.665988 2.964339 5.484435 6.202107 6.686564 8.235386 7.475865 9.648981 5.112340 3.794115 3.433798 2.564920 5.316638 5.378855 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8.911835 3.212043 2.197592 4.901956 4.947117 2.247129 3.703877 4.886467 4.897123 4.269394 3.215240 4.440953 1.779748 0.000000 4.817809 6.957434 8.393475 2.936087 2.196679 3.567115 3.466507 4.321719 3.887310 4.629078 3.008478 1.106528 2.749274 5.716143 7.005571 7.799461 9.062095 8.203204 10.182348 4.004921 3.112302 5.134686 4.633019 3.861673 4.982941 5.038859 5.554773 3.276584 2.466185 4.033414 1.781963 1.783096 0.000000 5.130572 7.479000 8.107456 2.843424 2.229747 2.901400 4.207697 2.616878 4.239872 2.635867 3.468248 3.486548 1.102153 6.496336 7.463810 7.531248 8.194896 6.976409 9.435847 3.321976 4.852649 3.688734 2.220137 4.947465 4.881618 2.228684 3.704254 3.032333 4.128502 4.298097 3.734986 4.401991 3.756828 0.000000 5.853244 8.401648 8.884382 3.570893 2.189021 2.902132 4.603475 3.875976 4.290028 3.450326 4.298259 2.747504 1.106742 7.028409 8.240335 8.481313 9.046015 7.788259 10.133161 2.833126 4.997758 4.970857 3.835570 4.624883 5.109982 3.124196 4.469902 4.041701 4.569023 5.318593 2.471852 3.755110 3.145549 1.782966 0.000000 5.462698 7.680673 8.905967 2.986859 2.195819 3.572303 4.323828 3.600739 4.636971 3.927354 3.064520 2.684314 1.106627 6.746834 7.825202 8.225738 9.251527 8.170705 10.500192 3.991166 4.568084 4.632759 3.339990 5.078315 5.547157 3.832943 5.029860 2.553492 3.274406 4.107738 2.944150 3.740636 2.477176 1.782270 1.782980 0.000000 2.122096 2.756804 4.022389 4.085690 5.040310 4.908642 2.678429 4.846459 3.500313 5.375498 4.489828 5.105531 6.507113 1.110775 2.187585 3.520134 5.303500 5.372381 6.249560 5.729165 2.361321 4.463895 5.797635 3.599472 3.550957 6.466504 5.346497 5.588261 4.422735 4.227970 6.033072 4.342219 5.438021 6.864611 7.217510 6.831324 0.000000 2.138523 3.416403 2.679088 4.262346 5.055791 4.369048 2.816697 4.528782 2.912964 4.638431 5.157963 5.444740 6.507105 1.107182 2.175819 2.735728 3.761148 3.724697 4.618131 5.063211 3.103129 4.051468 5.592632 3.167636 2.405474 5.730827 4.271222 6.166390 5.388001 4.982649 6.221925 4.759357 6.073816 6.707069 7.104571 7.098787 1.821036 0.000000 3.360869 2.061903 2.716407 5.813516 7.006421 6.632137 4.589438 6.047028 5.278847 6.635036 6.158709 7.380757 8.372628 2.168157 1.106243 2.186580 4.190508 4.945733 5.030568 7.473658 4.647454 5.262027 6.925336 5.589525 4.868002 7.708551 6.280589 7.170039 6.345114 5.546024 8.314946 6.708709 7.734300 8.481521 9.154371 8.764496 2.460176 2.576638 0.000000 3.861986 2.595344 2.181755 6.077312 7.419666 6.911684 5.311665 5.668338 5.938985 6.324901 6.464024 8.261339 8.511369 3.490566 2.165714 1.113993 2.994705 3.905651 4.199831 7.802352 5.830173 4.620831 6.334967 6.630198 5.319152 7.235277 5.791421 7.241486 7.038632 5.702086 9.191783 7.871666 8.653968 8.284850 9.359823 8.986686 4.333003 3.793658 2.564039 0.000000 2.572339 2.789790 2.112698 4.549213 5.802197 5.210074 3.900923 3.985092 4.398190 4.543411 5.188276 6.782410 6.848657 2.721651 2.162548 1.104391 2.647377 2.797116 4.139526 6.100883 4.647900 2.963600 4.725046 5.230551 3.783663 5.453675 4.019938 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7.441622 7.977592 5.106475 3.338777 5.022284 4.538502 3.368484 5.656796 3.567316 3.090889 1.799126 0.000000 3.526862 4.854617 2.747328 4.764172 5.551003 4.487172 4.278004 3.791531 4.029773 3.596018 5.867068 6.715393 6.443664 3.886624 3.975671 2.900732 2.206508 1.105008 3.512963 5.106121 5.263646 3.057767 4.551397 4.912044 3.141065 4.323502 2.670268 6.450235 6.662550 5.644458 7.353289 6.560684 7.439019 6.067835 7.025387 7.263877 4.976696 3.542166 4.780452 3.640110 2.167541 4.629358 3.747733 2.557715 1.787515 1.788430 0.000000 6.470486 6.337272 2.753117 8.558025 9.385263 8.250602 7.517868 7.970153 7.246469 7.786596 9.508079 10.179568 10.546088 5.734844 5.127271 4.029636 2.202238 3.513047 1.107246 8.703520 8.118641 7.130631 8.812388 7.662041 6.210532 8.578050 6.821694 10.313517 10.063494 9.074469 10.816990 9.651900 10.924522 10.335118 11.070599 11.336411 6.588157 5.119324 5.004247 4.179380 4.571273 6.813618 2.382046 2.507920 3.813171 3.800554 4.377385 0.000000 6.664832 7.138311 3.434388 8.373153 9.010669 7.715737 7.515920 7.564807 6.983019 7.110092 9.495630 9.946603 10.016107 6.240128 5.923287 4.675026 2.192413 2.765844 1.104293 8.026669 8.282838 6.838224 8.346031 7.475627 5.887268 7.734731 6.045857 10.186568 10.157675 9.198597 10.463861 9.551269 10.784452 9.707898 10.431137 10.910228 7.205324 5.517031 6.079954 5.005521 4.822095 7.394202 3.570704 2.522076 2.588946 3.062503 3.803917 1.787181 0.000000 5.851343 6.424329 2.697718 7.726404 8.305026 7.036227 6.615621 7.231883 6.036815 6.775015 8.865828 9.010998 9.500389 5.143721 5.035678 4.161225 2.184183 2.816529 1.105879 7.336516 7.216543 6.578308 8.168519 6.327304 4.966698 7.564523 5.798907 9.687293 9.365026 8.628844 9.528803 8.458216 9.858096 9.386209 9.895409 10.362232 5.967680 4.271415 5.028611 4.742953 4.521627 6.749028 2.693232 3.092527 3.226917 2.582057 3.813101 1.794083 1.792698 0.000000 C16H31NO2 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 0 238.17669999999987 AuxInfo=1/0/N:18,19,12,13,11,10,8,9,16,14,17,6,15,7,5,4,3,2,1/E:(1,2)(3,4)/rA:50OONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s6s7;s6s8;s4;s5;s5;s1;s2s14;s3s15;s3;s17;s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;s2;s3;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5966494 0.2065585 0.1758595 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= 15576 NPrTT= 76737 LenC2= 14088 LenP2D= 44339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.19D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 246 246 246 246 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -831.886782479229 -832.012688208946 -0.125905729717 -832.341227218529 -0.328539009583 -832.347646595304 -0.006419376775 -832.353386795967 -0.005740200663 -832.353560871622 -0.000174075654 -832.353573504003 -0.000012632381 -832.353401484393 0.000172019610 -832.353402312960 -0.000000828567 -832.353402283345 0.000000029615 -832.353402530678 -0.000000247333 -832.353402534959 -0.000000004281 -832.353402535533 -0.000000000574 -832.353402535605 -0.000000000073 -832.353402535582 0.000000000023 -832.353402536 15 8.279575881298e+02 -5.199843319279e+03 1.908356586721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429007. IVT= 212614 IEndB= 212614 NGot= 939524096 MDV= 431192102 LenX= 431192102 LenY= 431128157 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= 31878 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516230791. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.60D+02 1.90D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.06D+01 3.37D-01. 150 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.95D-02 8.71D-03. 150 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.19D-06 1.04D-04. 60 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.46D-10 9.79D-07. 3 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 9.78D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 663 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.787 -0.471 178.543 2.159 0.278 158.234 291.924 1.914 284.734 4.215 -1.664 275.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5266.500S 2017-11-12T02:32:41.000+01:00 -18.76190 -18.74009 -13.97465 -9.94211 -9.94091 -9.93353 -9.92609 -9.90680 -9.90661 -9.90359 -9.89462 -9.88696 -9.88395 -9.88324 -9.88016 -9.87908 -9.87808 -9.87714 -9.87662 -0.93512 -0.90498 -0.81614 -0.79197 -0.70234 -0.68442 -0.67875 -0.66997 -0.65167 -0.61600 -0.60538 -0.60156 -0.58364 -0.56237 -0.54015 -0.51882 -0.51153 -0.47434 -0.45976 -0.44367 -0.43205 -0.42827 -0.42333 -0.41478 -0.41263 -0.39281 -0.39186 -0.38494 -0.38156 -0.36503 -0.36008 -0.35223 -0.34231 -0.34022 -0.33903 -0.33634 -0.33125 -0.32839 -0.32398 -0.31895 -0.31439 -0.31166 -0.29959 -0.29650 -0.29173 -0.28608 -0.28424 -0.27448 -0.26990 -0.26531 -0.25890 -0.24480 -0.24214 -0.20609 -0.20345 -0.16470 0.03910 0.06342 0.06638 0.07160 0.07515 0.08546 0.09841 0.10482 0.10603 0.10894 0.11474 0.11696 0.11843 0.12460 0.12695 0.12967 0.13382 0.13570 0.13924 0.14769 0.14832 0.15732 0.15936 0.16062 0.16336 0.16543 0.16908 0.17529 0.17817 0.18020 0.18326 0.18727 0.19116 0.19294 0.20064 0.20531 0.20678 0.21133 0.21869 0.22247 0.22515 0.23083 0.23434 0.24123 0.24385 0.24562 0.25522 0.26360 0.26889 0.27135 0.27491 0.28159 0.28913 0.30439 0.30644 0.31046 0.31545 0.32281 0.32868 0.33611 0.34194 0.34888 0.35458 0.35612 0.36051 0.37366 0.37931 0.38104 0.38775 0.40359 0.40744 0.41039 0.41308 0.41807 0.42297 0.43461 0.43661 0.44973 0.45755 0.47129 0.47383 0.48227 0.49314 0.50457 0.51037 0.51266 0.52690 0.53752 0.54751 0.56066 0.56527 0.57738 0.60964 0.62007 0.63418 0.65257 0.65422 0.69083 0.70611 0.72458 0.74920 0.76080 0.78413 0.81967 0.84647 0.85741 0.86326 0.88539 0.89662 0.91547 0.93060 0.93713 0.95750 0.96334 0.97193 0.99818 1.00708 1.02019 1.02574 1.03216 1.03869 1.05246 1.05786 1.06259 1.07110 1.07797 1.08865 1.09636 1.10163 1.10956 1.12354 1.13385 1.14018 1.15229 1.16462 1.17062 1.18193 1.18544 1.20381 1.21759 1.23534 1.25140 1.25866 1.26639 1.27309 1.29950 1.30501 1.31642 1.34420 1.34910 1.35544 1.38565 1.41484 1.48005 1.51896 1.53895 1.73221 1.84840 22.44995 22.49456 22.52540 22.58938 22.61038 22.62679 22.63024 22.64129 22.64782 22.65336 22.66759 22.67226 22.69421 22.69761 22.70623 22.72656 31.51744 41.53143 41.58281 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.345249 -0.455614 -0.336810 0.305295 0.348144 -0.206313 -0.059138 -0.554215 -0.527669 -0.487276 -0.821040 -0.786827 -0.790826 -0.270705 -0.113507 -0.425894 -0.022804 -0.663921 -0.720265 0.239688 0.223630 0.237888 0.226432 0.236921 0.216692 0.231201 0.208929 0.218736 0.210488 0.223968 0.213388 0.230769 0.214553 0.237804 0.212095 0.212000 0.200767 0.218183 0.207917 0.228844 0.217593 0.348454 0.249065 0.188377 0.201358 0.210868 0.220446 0.209041 0.216310 0.222229 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 O O N C C C C C C C C C C C C C C C C -0.345249 -0.107160 -0.087746 0.305295 0.348144 0.033375 0.164491 -0.089894 -0.074055 -0.047146 -0.167848 -0.128117 -0.128927 0.148245 0.094409 0.020543 0.165573 -0.031249 -0.072685 0.00000 -1.82661301e-01 -8.82611143e-01 4.39791872e-01 2.09787327e+02 -4.71306124e-01 1.78543345e+02 2.15850908e+00 2.78267450e-01 1.58234316e+02 -27.8765 -12.8866 -0.0008 -0.0007 -0.0004 4.5457 12.5362 26.5796 32.5938 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 -16.1947 26.1743 32.3591 47.0074 70.3892 88.5373 106.4259 122.2251 158.1159 167.0092 192.1474 197.8519 208.5333 216.6727 224.3103 241.9036 244.4138 264.4812 278.8237 286.6989 314.0099 320.7310 344.9600 374.9981 377.0731 414.8677 416.0810 445.5100 454.1509 472.1466 490.0301 504.3005 510.7981 565.0666 580.0293 630.2977 640.3165 670.7849 731.3106 778.5788 808.7702 818.1466 830.6593 845.6411 878.9336 902.1393 913.3916 916.4846 929.6798 932.2435 936.2841 939.9935 944.8205 952.1206 957.1393 983.9721 991.2086 1006.9616 1022.1425 1032.9075 1053.1811 1076.8053 1078.4094 1086.0814 1103.7204 1108.2158 1133.5584 1137.8342 1150.8539 1158.3424 1161.9056 1179.4926 1196.4076 1203.7940 1214.2949 1218.8340 1222.7345 1227.9597 1244.0272 1247.6740 1263.8283 1270.7657 1294.3077 1300.1837 1308.2872 1317.4502 1333.4057 1334.3739 1337.1957 1362.9811 1371.7194 1377.2313 1380.6590 1382.6463 1384.3385 1388.3607 1398.4846 1448.8106 1455.6500 1457.7260 1462.7209 1464.2621 1465.9106 1469.8181 1470.0746 1473.4977 1475.1957 1481.3668 1482.8384 1485.9379 1487.7303 1492.9814 1497.6829 2858.9588 2922.0138 2944.4639 2954.2325 2969.6367 2972.5573 2973.6748 2976.9705 2978.2417 2999.1412 3005.1425 3013.4245 3024.5771 3032.0073 3045.1732 3051.6878 3053.7528 3057.4881 3058.8498 3060.6644 3064.5449 3065.3187 3066.2593 3073.9511 3078.2971 3082.4768 3085.2314 3087.5819 3089.8667 3425.3689 3497.1850 3.3631 3.7279 2.9514 3.0058 3.3017 2.2904 1.8983 2.0709 3.8667 2.3887 1.2427 1.3153 1.0875 1.4835 2.4915 1.2540 1.9117 2.8904 3.2192 3.0059 2.5878 2.3088 2.3923 2.5293 2.4210 2.0066 2.3274 2.4280 2.6619 2.6416 1.2397 2.5675 2.9693 3.9458 3.4240 2.6647 3.0339 1.6022 2.5349 2.2381 2.2659 2.1203 2.0068 2.8858 2.2962 2.1787 2.3036 1.2185 2.1810 1.7047 1.5332 1.6650 1.7405 1.7469 1.8913 2.3173 1.4279 2.0378 2.8686 1.8537 2.0525 1.4803 1.7320 2.8966 1.6930 1.7751 2.1240 2.2368 2.1152 1.6261 1.7922 1.9879 1.9030 1.6595 1.3959 1.7725 1.4764 1.8152 1.5729 1.3516 1.5794 1.8161 1.5504 1.5546 1.2917 1.9492 1.4392 1.2825 1.2876 1.3091 1.2399 1.3055 1.2901 1.3146 1.2781 1.2242 1.1968 1.1380 1.0710 1.0662 1.0846 1.1028 1.0552 1.0538 1.0621 1.0561 1.0788 1.0562 1.0739 1.0774 1.0602 1.0644 1.0672 1.0824 1.0700 1.0839 1.0591 1.0363 1.0356 1.0373 1.0355 1.0375 1.0603 1.0610 1.0658 1.0858 1.1027 1.0894 1.1025 1.0996 1.0913 1.0982 1.0980 1.1026 1.0991 1.0985 1.0992 1.0996 1.0989 1.0982 1.0992 1.0977 1.0741 1.0648 0.0005 0.0015 0.0018 0.0039 0.0096 0.0106 0.0127 0.0182 0.0570 0.0393 0.0270 0.0303 0.0279 0.0410 0.0739 0.0432 0.0673 0.1191 0.1475 0.1456 0.1503 0.1399 0.1677 0.2096 0.2028 0.2035 0.2374 0.2839 0.3235 0.3469 0.1754 0.3847 0.4565 0.7423 0.6787 0.6237 0.7329 0.4248 0.7988 0.7994 0.8733 0.8362 0.8158 1.2159 1.0451 1.0447 1.1323 0.6030 1.1107 0.8729 0.7919 0.8668 0.9154 0.9331 1.0208 1.3219 0.8266 1.2174 1.7658 1.1652 1.3413 1.0113 1.1868 2.0131 1.2152 1.2844 1.6080 1.7063 1.6506 1.2855 1.4255 1.6294 1.6049 1.4169 1.2127 1.5514 1.3005 1.6126 1.4342 1.2396 1.4864 1.7279 1.5302 1.5484 1.3026 1.9933 1.5077 1.3455 1.3566 1.4329 1.3746 1.4590 1.4489 1.4807 1.4431 1.3903 1.3791 1.4073 1.3370 1.3348 1.3672 1.3931 1.3359 1.3413 1.3524 1.3509 1.3833 1.3656 1.3912 1.4016 1.3825 1.3979 1.4104 5.2128 5.3827 5.5369 5.4459 5.3843 5.3915 5.4043 5.4071 5.4218 5.6192 5.6454 5.7020 5.8521 5.9728 5.9520 6.0493 6.0417 6.0109 6.0539 6.0600 6.1009 6.0849 6.0849 6.1193 6.1389 6.1518 6.1591 6.1739 6.1744 7.4249 7.6732 0.1446 0.0951 0.4346 0.0731 0.3196 0.5226 1.3244 0.4831 3.5059 1.2738 0.7103 1.9527 0.3957 3.0383 3.5033 0.5857 0.2730 0.6788 0.3427 1.0860 4.0389 2.1230 1.0388 0.3201 1.9875 0.3443 6.8335 2.4606 11.8297 10.8416 125.7926 1.7464 3.7312 1.4139 0.3105 9.1239 9.1331 57.0517 3.8204 2.1645 1.8436 5.0225 0.2734 13.3063 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