Gaussian 09 GINC-KIMIK2034 CBGUSER 000192191 EM64L-G09RevD.01 19-Oct-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 330.22899999999976 1 1 AuxInfo=1/0/N:18,14,16,15,26,24,25,22,23,13,10,11,20,21,12,19,6,7,8,9,17,5,4,3,2,1/E:(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,21.3,22.4,24.1/rA:56OOO1ON4CCCCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7s8;s6;s7;s2s10s11;s5;s5;s13;s15;s2s3;s16;s17;s4s19;s19;s21;s21;s22;s23;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s20;s22;s23;s4;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6798.inp" -scrdir="/scratch/" chk=000192191.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 000192191 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 8 9 12 17 17 20 53 6 7 13 14 8 10 27 9 11 28 9 29 30 12 31 32 12 33 34 35 15 36 37 38 39 40 16 41 42 18 43 44 19 45 46 47 20 21 48 49 50 22 23 24 51 25 52 26 54 26 55 56 1.4583 1.4592 1.4589 1.4008 1.2027 1.4262 0.981 1.5618 1.5585 1.5383 1.5114 1.5426 1.5307 1.114 1.5423 1.5294 1.1167 1.5123 1.0881 1.0882 1.5446 1.1175 1.1143 1.5461 1.115 1.1159 1.1174 1.5307 1.1136 1.1264 1.1112 1.1054 1.107 1.5392 1.1101 1.1092 1.524 1.1098 1.109 1.5086 1.0966 1.0966 1.1001 1.5496 1.5111 1.1273 1.1033 1.1102 1.4017 1.4031 1.3983 1.0889 1.3969 1.0914 1.3982 1.0907 1.3991 1.091 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A105 A106 A107 A108 A109 A110 A111 12 20 6 6 6 7 7 13 5 5 5 8 8 10 5 5 5 9 9 11 1 1 6 6 9 1 1 7 7 8 6 6 6 12 12 31 7 7 7 12 12 33 2 2 2 10 10 11 5 5 5 15 15 36 5 5 5 38 38 39 13 13 13 16 16 41 15 15 15 18 18 43 2 2 3 16 16 16 45 45 46 17 17 17 20 20 21 4 4 4 19 19 49 19 19 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 53 7 13 14 13 14 14 8 10 27 10 27 27 9 11 28 11 28 28 6 29 9 29 29 7 30 8 30 30 12 31 32 31 32 32 12 33 34 33 34 34 10 11 35 11 35 35 15 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 18 43 44 43 44 44 3 19 19 45 46 47 46 47 47 20 21 48 21 48 48 19 49 50 49 50 50 22 23 23 24 51 51 25 52 52 26 54 54 26 55 55 25 56 56 118.4231 110.8712 100.2409 111.1232 112.6023 112.3577 113.526 107.0378 104.4375 109.0278 110.2897 106.7782 113.3813 112.5215 104.4152 108.9602 110.0298 107.0355 113.1723 112.812 114.5669 115.8487 106.5559 119.2299 127.6189 114.7726 115.7317 106.6755 119.1998 127.5182 114.8197 111.0662 109.5093 108.6346 109.2883 102.8374 114.8172 109.5867 110.9179 109.1356 108.7411 102.9697 102.4243 104.9301 109.0682 118.2511 110.9564 110.4094 113.0719 108.3665 109.2883 110.4935 109.2274 106.1536 113.8537 110.858 110.8983 106.7624 106.4926 107.6575 110.038 111.0502 111.4592 108.9534 109.0319 106.1991 111.1266 110.2386 110.3112 109.5308 109.5514 105.948 119.7544 108.1875 132.0579 112.4099 112.3713 110.871 107.6281 106.6251 106.5863 110.4234 110.1001 108.3959 110.3454 107.1133 110.4004 108.6281 111.4776 104.2244 112.2756 109.9687 109.9568 119.4708 120.4843 120.029 119.8003 120.5444 119.6471 119.8465 120.3777 119.7736 120.2243 119.8336 119.9395 120.1899 119.8522 119.9556 119.9098 120.0658 120.022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 17 17 17 12 12 53 53 53 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 6 6 6 7 7 7 14 14 14 6 6 6 7 7 7 13 13 13 5 5 5 10 10 10 27 27 27 5 5 5 8 8 8 27 27 27 5 5 5 11 11 11 28 28 28 5 5 5 9 9 9 28 28 28 6 6 29 29 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 5 36 36 36 37 37 37 13 13 13 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 2 2 2 3 3 3 17 17 17 21 21 21 48 48 48 17 17 20 20 48 48 19 19 23 23 19 19 22 22 21 21 51 51 21 21 52 52 22 22 54 54 23 23 55 55 2 2 2 2 2 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 12 17 17 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 10 11 35 3 19 19 49 50 8 10 27 8 10 27 8 10 27 9 11 28 9 11 28 9 11 28 15 36 37 15 36 37 15 36 37 38 39 40 38 39 40 38 39 40 1 9 29 1 9 29 1 9 29 12 31 32 12 31 32 12 31 32 1 8 30 1 8 30 1 8 30 12 33 34 12 33 34 12 33 34 7 30 7 30 2 11 35 2 11 35 2 11 35 2 10 35 2 10 35 2 10 35 16 41 42 16 41 42 16 41 42 18 43 44 18 43 44 18 43 44 45 46 47 45 46 47 45 46 47 20 21 48 20 21 48 4 49 50 4 49 50 4 49 50 22 23 22 23 22 23 24 51 24 51 25 52 25 52 26 54 26 54 26 55 26 55 25 56 25 56 24 56 24 56 -135.6177 100.3013 -17.9949 0.2715 -179.8401 -95.7356 28.493 147.0557 39.7474 -74.0872 161.8935 -79.2118 166.9537 42.9344 160.7171 46.8825 -77.1367 -39.8334 74.2551 -161.5792 78.2193 -167.6922 -43.5265 -160.1391 -46.0507 78.1151 172.3792 -64.7747 50.4881 60.9725 -176.1814 -60.9187 -64.3002 58.5459 173.8087 -56.9798 63.4134 -177.0524 56.0541 176.4474 -64.0185 -179.3816 -58.9883 60.5458 37.542 -25.188 -178.8343 152.9619 90.2319 -63.4143 -82.552 -145.282 61.0718 46.8711 -76.8676 170.2356 -65.4279 170.8334 57.9366 169.5611 45.8225 -67.0744 -37.2029 25.5216 179.1212 -152.6469 -89.9223 63.6773 82.4468 145.1714 -61.229 -47.257 -170.4789 76.5025 65.1123 -58.1096 -171.1282 -169.7632 67.0149 -46.0037 -0.1705 -150.8723 150.5499 -0.1519 -131.9333 -17.2326 111.7969 -6.9114 107.7892 -123.1813 104.5843 -140.715 -11.6855 130.7248 17.3929 -111.8903 -105.8124 140.8557 11.5725 5.8159 -107.5159 123.2009 -176.456 -55.7375 62.4577 61.8871 -177.3945 -59.1992 -54.5307 66.1877 -175.617 -179.454 58.9148 -57.7472 58.5744 -63.0568 -179.7188 -56.9241 -178.5553 64.7827 60.7755 -60.823 -179.9862 -177.181 61.2205 -57.9427 -61.3734 177.0281 57.8649 -141.7635 96.1413 -24.7146 38.106 -83.9892 155.1548 67.8601 -55.8933 -178.6635 -170.1892 66.0574 -56.7128 -49.9795 -173.7329 63.4969 -131.312 50.1389 106.5466 -72.0025 -11.6664 169.7846 -178.5903 0.3683 -0.0345 178.924 178.6713 -0.7831 0.1303 -179.3241 -0.1007 179.3113 -179.0686 0.3433 -0.0915 -179.5388 179.3662 -0.0811 0.1397 179.5775 -179.2716 0.1662 -0.0432 -179.4813 179.4036 -0.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 19494 LenP2D= 59230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 9.15D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00176 0.00228 0.00262 0.00334 0.00367 0.00421 0.00439 0.00655 0.00850 0.00882 0.01034 0.01309 0.01503 0.01877 0.01923 0.01959 0.02062 0.02087 0.02104 0.02107 0.02111 0.02113 0.02114 0.02136 0.02299 0.03048 0.03385 0.03548 0.03565 0.03595 0.03736 0.03779 0.03875 0.04213 0.04363 0.04433 0.04640 0.04735 0.04794 0.04839 0.04954 0.05086 0.05230 0.05290 0.05314 0.05497 0.05575 0.05637 0.05773 0.05829 0.06026 0.06388 0.06420 0.06906 0.07327 0.07856 0.08037 0.08235 0.08310 0.08410 0.08753 0.09043 0.09447 0.09779 0.10362 0.11241 0.11505 0.11831 0.11941 0.12151 0.12565 0.13990 0.14638 0.15299 0.15546 0.15794 0.15945 0.15974 0.15992 0.15999 0.16000 0.16004 0.16006 0.16029 0.16524 0.16606 0.16876 0.17421 0.18204 0.18519 0.19513 0.20526 0.21135 0.21629 0.21866 0.22000 0.22019 0.23449 0.23688 0.23959 0.24666 0.24843 0.24960 0.25759 0.26145 0.27117 0.27381 0.27733 0.28372 0.28645 0.28998 0.29200 0.29750 0.29881 0.30187 0.30655 0.30691 0.30962 0.31562 0.31637 0.31848 0.32022 0.32071 0.32117 0.32134 0.32163 0.32249 0.32361 0.32451 0.32608 0.32672 0.32787 0.32926 0.33088 0.33213 0.33538 0.33697 0.33835 0.34056 0.34114 0.34291 0.34680 0.34700 0.34736 0.34740 0.34930 0.34989 0.35027 0.35775 0.37015 0.38784 0.41653 0.41846 0.42868 0.44100 0.45423 0.45841 0.45918 0.47384 0.51125 0.89647 RFO step: Lambda=-3.05220268D-08. 1 2 0.00190091 0.00000089 0.00000032 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 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 A105 A106 A107 A108 A109 A110 A111 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 2.85349 2.84548 2.80921 2.66898 2.36783 2.75894 1.87302 2.96557 2.96536 2.97902 2.88451 2.90350 2.91920 2.08278 2.89710 2.92201 2.07745 2.82563 2.06554 2.06597 2.94128 2.08348 2.08720 2.96000 2.08704 2.08555 2.08711 2.90270 2.08837 2.07157 2.06878 2.08033 2.07888 2.93477 2.09032 2.09449 2.91577 2.09334 2.09447 2.87300 2.08945 2.08881 2.08539 2.94238 2.89784 2.08909 2.09341 2.08176 2.67670 2.68361 2.67101 2.07238 2.66949 2.07446 2.67224 2.06980 2.67333 2.07043 2.06960 2.02371 1.89636 1.74811 1.93194 1.97028 2.00426 1.97324 1.84001 1.80376 1.90471 1.88806 1.87777 2.01094 1.96960 1.80715 1.90688 1.89843 1.86227 2.01508 1.96571 2.03781 2.01970 1.87390 2.07577 2.17681 2.03862 2.02112 1.87088 2.07445 2.17693 1.96440 1.93669 1.89170 1.91352 1.90760 1.84584 1.97204 1.89176 1.93916 1.89447 1.91632 1.84499 1.82213 1.89421 1.87977 2.03003 1.93345 1.89753 2.00924 1.82074 1.86954 1.93162 1.91585 1.91289 1.96086 1.88732 1.88821 1.90671 1.90980 1.91035 1.91196 1.92581 1.95701 1.89101 1.89490 1.88164 1.95546 1.90846 1.91119 1.91081 1.91284 1.86275 2.12040 1.94031 2.22229 1.94494 1.94262 1.93280 1.88459 1.87829 1.87780 1.91401 1.92767 1.86993 1.95520 1.89063 1.90402 1.94599 1.95070 1.84967 1.92085 1.89610 1.89792 2.10020 2.10270 2.07945 2.10249 2.08857 2.09206 2.10116 2.09518 2.08675 2.09715 2.09108 2.09492 2.09738 2.09272 2.09293 2.08873 2.09684 2.09754 -2.76593 1.34151 -0.70989 0.03203 -3.09042 -1.42740 0.73074 2.79563 0.70313 -1.29125 2.84295 -1.41899 2.86982 0.72083 2.80629 0.81191 -1.33708 -0.70680 1.27250 -2.85853 1.36293 -2.94096 -0.78880 -2.80782 -0.82852 1.32363 2.72275 -1.44030 0.58709 0.75937 2.87951 -1.37629 -1.42453 0.69561 2.72299 -1.09742 1.00820 3.07568 0.87162 2.97725 -1.23846 3.07471 -1.10285 0.96462 0.68206 -0.44799 -3.04392 2.69576 1.56571 -1.03021 -1.37367 -2.50372 1.18354 0.97226 -1.17943 3.08420 -0.97357 -3.12526 1.13837 3.07186 0.92016 -1.09939 -0.68125 0.45319 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-0.00051 -0.00054 -0.00034 -0.00042 -0.00039 0.00005 0.00010 0.00006 0.00008 0.00013 0.00008 0.00014 0.00019 0.00014 -0.00007 -0.00016 -0.00010 -0.00001 -0.00010 -0.00004 -0.00015 -0.00024 -0.00018 0.00006 0.00003 0.00003 0.00002 0.00000 -0.00001 0.00007 0.00005 0.00004 -0.00026 -0.00025 -0.00029 -0.00018 -0.00017 -0.00020 -0.00029 -0.00028 -0.00032 -0.00003 -0.00001 -0.00001 -0.00011 -0.00009 -0.00010 0.00003 0.00005 0.00005 0.00045 0.00046 0.00038 0.00055 0.00056 0.00048 0.00042 0.00043 0.00035 0.00004 0.00005 -0.00004 0.00004 0.00005 -0.00004 0.00001 0.00002 -0.00007 -0.00027 -0.00020 -0.00026 -0.00033 -0.00026 -0.00032 -0.00030 -0.00023 -0.00029 -0.00002 0.00008 -0.00001 0.00009 -0.00110 -0.00087 -0.00110 -0.00114 -0.00091 -0.00113 -0.00109 -0.00086 -0.00109 0.00085 0.00076 0.00097 0.00085 0.00076 0.00097 0.00090 0.00081 0.00102 -0.00011 -0.00012 -0.00012 -0.00005 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 -0.00014 -0.00007 -0.00005 -0.00011 -0.00004 -0.00003 -0.00016 -0.00009 -0.00007 0.00012 0.00012 0.00013 0.00006 0.00006 0.00007 0.00004 0.00004 0.00004 -0.00006 -0.00007 -0.00008 -0.00009 -0.00010 -0.00011 -0.00022 -0.00013 -0.00012 0.00000 0.00010 0.00010 -0.00011 -0.00001 -0.00001 -0.00039 -0.00028 -0.00046 -0.00035 -0.00041 -0.00029 0.00007 0.00009 -0.00005 -0.00002 -0.00006 -0.00014 0.00006 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00005 0.00005 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 2.85348 2.84543 2.80917 2.66896 2.36782 2.75898 1.87298 2.96566 2.96538 2.97906 2.88450 2.90353 2.91919 2.08279 2.89712 2.92203 2.07744 2.82567 2.06554 2.06598 2.94122 2.08347 2.08721 2.95995 2.08703 2.08555 2.08713 2.90271 2.08838 2.07156 2.06875 2.08033 2.07885 2.93473 2.09032 2.09450 2.91573 2.09336 2.09446 2.87297 2.08946 2.08881 2.08539 2.94227 2.89787 2.08909 2.09342 2.08177 2.67670 2.68357 2.67099 2.07239 2.66950 2.07447 2.67225 2.06980 2.67333 2.07043 2.06960 2.02366 1.89643 1.74814 1.93200 1.97031 2.00420 1.97329 1.83991 1.80369 1.90466 1.88802 1.87777 2.01099 1.96968 1.80710 1.90692 1.89841 1.86219 2.01514 1.96575 2.03783 2.01969 1.87392 2.07576 2.17680 2.03863 2.02117 1.87088 2.07442 2.17690 1.96430 1.93669 1.89177 1.91356 1.90755 1.84588 1.97194 1.89184 1.93914 1.89443 1.91640 1.84501 1.82212 1.89445 1.87979 2.02991 1.93339 1.89747 2.00926 1.82068 1.86961 1.93163 1.91583 1.91289 1.96089 1.88731 1.88815 1.90671 1.90984 1.91035 1.91195 1.92579 1.95699 1.89101 1.89493 1.88166 1.95548 1.90843 1.91122 1.91076 1.91288 1.86273 2.12039 1.94034 2.22228 1.94498 1.94260 1.93280 1.88458 1.87827 1.87780 1.91399 1.92792 1.86982 1.95509 1.89067 1.90397 1.94590 1.95067 1.84978 1.92085 1.89612 1.89790 2.10011 2.10276 2.07947 2.10248 2.08858 2.09206 2.10115 2.09517 2.08677 2.09714 2.09108 2.09493 2.09737 2.09272 2.09293 2.08873 2.09684 2.09754 -2.76578 1.34167 -0.70980 0.03152 -3.09096 -1.42773 0.73032 2.79524 0.70318 -1.29115 2.84301 -1.41891 2.86995 0.72091 2.80643 0.81210 -1.33693 -0.70687 1.27234 -2.85863 1.36292 -2.94105 -0.78884 -2.80797 -0.82876 1.32346 2.72280 -1.44026 0.58711 0.75939 2.87951 -1.37630 -1.42446 0.69566 2.72303 -1.09768 1.00795 3.07539 0.87144 2.97708 -1.23867 3.07442 -1.10314 0.96431 0.68203 -0.44800 -3.04393 2.69565 1.56562 -1.03031 -1.37363 -2.50367 1.18358 0.97271 -1.17897 3.08458 -0.97302 -3.12470 1.13885 3.07228 0.92060 -1.09904 -0.68120 0.45324 3.04261 -2.69253 -1.55809 1.03128 1.39165 2.52609 -1.16773 -0.94167 -3.04193 1.22126 1.00137 -1.09890 -3.11889 -3.05339 1.12953 -0.89046 -0.00297 -2.55135 2.55313 0.00475 -2.66860 -0.58204 1.59575 -0.50407 1.58249 -2.52290 1.51177 -2.68485 -0.50706 2.61593 0.56890 -1.62710 -1.56847 2.66769 0.47169 0.44056 -1.60646 2.48072 2.97577 -1.22700 0.87073 0.91697 2.99739 -1.18807 -1.19674 0.88368 2.98141 3.08858 0.96693 -1.06834 0.98685 -1.13479 3.11311 -1.05226 3.10928 1.07400 1.04946 -1.05542 3.13970 -3.11342 1.06489 -1.02318 -1.07585 3.10246 1.01438 -2.85225 1.26786 -0.80393 0.30985 -1.85323 2.35817 0.97845 -1.19642 3.01060 3.12556 0.95070 -1.12547 -1.05678 3.05154 0.97537 -2.23818 0.94788 1.90579 -1.19134 -0.18731 2.99876 -3.09672 0.03226 0.00099 3.12997 3.10135 -0.02549 0.00371 -3.12314 -0.00466 3.12698 -3.13362 -0.00198 -0.00475 -3.12697 3.12216 -0.00005 0.00362 3.13163 -3.12799 0.00001 0.00107 -3.12694 3.12327 -0.00473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.009948 0.001901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.594467e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 8 9 12 17 17 20 53 6 7 13 14 8 10 27 9 11 28 9 29 30 12 31 32 12 33 34 35 15 36 37 38 39 40 16 41 42 18 43 44 19 45 46 47 20 21 48 49 50 22 23 24 51 25 52 26 54 26 55 56 1.51 1.5058 1.4866 1.4124 1.253 1.46 0.9912 1.5693 1.5692 1.5764 1.5264 1.5365 1.5448 1.1022 1.5331 1.5463 1.0993 1.4953 1.093 1.0933 1.5565 1.1025 1.1045 1.5664 1.1044 1.1036 1.1045 1.536 1.1051 1.0962 1.0948 1.1009 1.1001 1.553 1.1061 1.1084 1.543 1.1077 1.1083 1.5203 1.1057 1.1053 1.1035 1.557 1.5335 1.1055 1.1078 1.1016 1.4164 1.4201 1.4134 1.0967 1.4126 1.0978 1.4141 1.0953 1.4147 1.0956 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A105 A106 A107 A108 A109 A110 A111 12 20 6 6 6 7 7 13 5 5 5 8 8 10 5 5 5 9 9 11 1 1 6 6 9 1 1 7 7 8 6 6 6 12 12 31 7 7 7 12 12 33 2 2 2 10 10 11 5 5 5 15 15 36 5 5 5 38 38 39 13 13 13 16 16 41 15 15 15 18 18 43 2 2 3 16 16 16 45 45 46 17 17 17 20 20 21 4 4 4 19 19 49 19 19 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 53 7 13 14 13 14 14 8 10 27 10 27 27 9 11 28 11 28 28 6 29 9 29 29 7 30 8 30 30 12 31 32 31 32 32 12 33 34 33 34 34 10 11 35 11 35 35 15 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 18 43 44 43 44 44 3 19 19 45 46 47 46 47 47 20 21 48 21 48 48 19 49 50 49 50 50 22 23 23 24 51 51 25 52 52 26 54 54 26 55 55 25 56 56 115.9503 108.6536 100.1595 110.692 112.8885 114.8356 113.0585 105.4248 103.3478 109.1316 108.1776 107.588 115.2185 112.8498 103.542 109.2559 108.7723 106.7001 115.4559 112.6269 116.7582 115.72 107.3663 118.9327 124.7221 116.8041 115.8016 107.1935 118.8573 124.7289 112.5517 110.9639 108.3866 109.6365 109.2972 105.7589 112.9897 108.3901 111.1058 108.5451 109.797 105.7101 104.4004 108.53 107.7027 116.3119 110.7783 108.7206 115.1212 104.3209 107.117 110.6735 109.7703 109.6008 112.349 108.1352 108.1863 109.2467 109.4234 109.4552 109.5471 110.341 112.1285 108.3466 108.5697 107.8098 112.0398 109.3468 109.5031 109.4815 109.5977 106.7276 121.4899 111.1715 127.328 111.4369 111.3036 110.7415 107.9793 107.6178 107.5899 109.6646 110.4473 107.1391 112.025 108.3248 109.0923 111.4973 111.7669 105.978 110.0564 108.6385 108.7429 120.3323 120.4759 119.1438 120.4639 119.666 119.8662 120.3877 120.0452 119.5618 120.1576 119.8098 120.0302 120.171 119.9039 119.9158 119.6752 120.1398 120.1804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 17 17 17 12 12 53 53 53 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 6 6 6 7 7 7 14 14 14 6 6 6 7 7 7 13 13 13 5 5 5 10 10 10 27 27 27 5 5 5 8 8 8 27 27 27 5 5 5 11 11 11 28 28 28 5 5 5 9 9 9 28 28 28 6 6 29 29 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 5 36 36 36 37 37 37 13 13 13 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 2 2 2 3 3 3 17 17 17 21 21 21 48 48 48 17 17 20 20 48 48 19 19 23 23 19 19 22 22 21 21 51 51 21 21 52 52 22 22 54 54 23 23 55 2 2 2 2 2 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 12 17 17 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 10 11 35 3 19 19 49 50 8 10 27 8 10 27 8 10 27 9 11 28 9 11 28 9 11 28 15 36 37 15 36 37 15 36 37 38 39 40 38 39 40 38 39 40 1 9 29 1 9 29 1 9 29 12 31 32 12 31 32 12 31 32 1 8 30 1 8 30 1 8 30 12 33 34 12 33 34 12 33 34 7 30 7 30 2 11 35 2 11 35 2 11 35 2 10 35 2 10 35 2 10 35 16 41 42 16 41 42 16 41 42 18 43 44 18 43 44 18 43 44 45 46 47 45 46 47 45 46 47 20 21 48 20 21 48 4 49 50 4 49 50 4 49 50 22 23 22 23 22 23 24 51 24 51 25 52 25 52 26 54 26 54 26 55 26 55 25 56 25 56 24 56 24 -158.4759 76.863 -40.6736 1.8349 -177.0682 -81.7837 41.8685 160.1776 40.2863 -73.9829 162.889 -81.3021 164.4286 41.3006 160.7885 46.5193 -76.6088 -40.4966 72.9088 -163.7819 78.0903 -168.5044 -45.1951 -160.8762 -47.4708 75.8385 156.002 -82.5229 33.6377 43.5087 164.9838 -78.8557 -81.6196 39.8555 156.0161 -62.8777 57.7659 176.2235 49.9401 170.5837 -70.9587 176.1677 -63.1887 55.2689 39.0792 -25.668 -174.4037 154.4559 89.7088 -59.0269 -78.7054 -143.4525 67.8118 55.7066 -67.5766 176.7116 -55.7813 -179.0645 65.2238 176.0046 52.7214 -62.9903 -39.0325 25.9657 174.3306 -154.2729 -89.2747 59.0903 79.7349 144.7331 -66.902 -53.938 -174.2785 69.988 57.3933 -62.9471 -178.6806 -174.9294 64.7301 -51.0033 -0.169 -146.1858 146.2842 0.2673 -152.8365 -33.2985 91.4923 -28.8157 90.7223 -144.4869 86.6808 -153.7811 -28.9903 149.8331 32.5522 -93.2817 -89.915 152.8041 26.9702 25.1911 -92.0898 142.0763 170.5056 -70.2949 49.8964 52.5411 171.7407 -68.068 -68.566 50.6336 170.8249 176.9705 55.4052 -61.2085 56.5489 -65.0164 178.3699 -60.281 178.1536 61.5399 60.1228 -60.4776 179.8841 -178.3892 61.0103 -58.6279 -61.6439 177.7556 58.1174 -163.4181 72.647 -46.0571 17.7582 -106.1767 135.1192 56.0741 -68.5423 172.5016 179.0816 54.4653 -64.4908 -60.5425 174.8412 55.8851 -128.2159 54.3253 109.2201 -68.2387 -10.7084 171.8329 -177.4329 1.8428 0.0595 179.3353 177.6981 -1.4526 0.2094 -178.9413 -0.2681 179.1609 -179.5424 -0.1134 -0.2707 -179.159 178.8841 -0.0042 0.207 179.4285 -179.2208 0.0008 0.0613 -179.16 178.9494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -9.7173 0.0224 0.4591 9.7282 -106.2740 -127.2792 -143.8597 -3.8216 -10.3615 -3.2395 19.5303 -1.4749 -18.0554 -3.8216 -10.3615 -3.2395 -2.6983 5.6957 -77.3890 8.1814 -78.9118 -12.1468 1.3261 -28.5732 -20.4710 -13.1574 -11049.5837 -3107.0124 -1101.6461 55.4069 -679.6649 -360.6451 -65.1097 -402.9884 -115.9830 -2157.9091 -2115.7241 -807.2013 -7.1992 -161.9650 -211.3812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:18,14,16,15,26,24,25,22,23,13,10,11,20,21,12,19,6,7,8,9,17,5,4,3,2,1/E:(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,21.3,22.4,24.1/rA:56OOO1ON4CCCCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7s8;s6;s7;s2s10s11;s5;s5;s13;s15;s2s3;s16;s17;s4s19;s19;s21;s21;s22;s23;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s20;s22;s23;s4;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3204683 0.1023281 0.0857343 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= 301 303 304 305 305 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 19453 LenP2D= 59001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 9.84D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 306 307 308 308 308 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1171.57304110223 -1171.60736808322 -0.034326980992 -1171.92819059532 -0.320822512099 -1171.89298190532 0.035208689992 -1172.03239334609 -0.139411440764 -1172.04368495275 -0.011291606662 -1172.04434168255 -0.000656729801 -1172.04451311532 -0.000171432771 -1172.04451980429 -0.000006688970 -1172.04500598390 -0.000486179604 -1172.04501238365 -0.000006399754 -1172.04501175049 0.000000633159 -1172.04501254151 -0.000000791021 -1172.04501257161 -0.000000030094 -1172.04501257382 -0.000000002215 -1172.04501257401 -0.000000000193 -1172.04501257418 -0.000000000161 -1172.04501257 17 1.167144761886e+03 -7.615513914657e+03 2.822640300089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 939524096 MDV= 939313755 LenX= 939313755 LenY= 939210914 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. -3.82307576e+00 8.79341169e-03 1.80640377e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037719201 -0.000816398 -0.009911437 0.002402481 -0.007463116 0.016382543 0.023097805 0.039225408 -0.057147635 -0.006768773 0.022149513 0.013657304 -0.003314575 0.005620309 0.001363154 -0.004112805 0.012495122 0.002964807 -0.000621349 -0.004173938 -0.014635158 0.012176260 -0.003814965 0.005976453 0.012004901 -0.002414363 0.006463646 0.000688923 0.012066662 0.016869363 0.008731515 -0.012434467 -0.013831684 0.000828835 0.007871008 -0.004898140 -0.026120144 0.000605639 -0.002006616 0.020612679 -0.009295864 0.010269383 0.004204382 -0.002019302 0.001828703 -0.003828508 0.003936184 0.000804443 -0.013015263 -0.029784635 0.051154757 -0.007686816 -0.007463167 -0.000725472 0.006588442 0.001761535 0.011056538 0.007018609 -0.010321574 0.004562856 -0.006854433 0.002962497 0.003051761 -0.001209536 -0.001818455 0.004873925 0.001523733 0.005741761 -0.005678245 0.000251031 -0.009362658 0.007813573 0.004292116 -0.001177118 -0.010938538 0.004092018 -0.010728359 -0.004707156 0.003504492 -0.005482111 -0.005234391 0.003476570 0.008834236 0.006499233 0.003842294 0.003194691 -0.001436201 0.004011613 0.002758926 -0.001868530 -0.003689157 -0.001069821 -0.008555995 -0.004026827 -0.004866196 -0.002395237 -0.005592948 0.000330347 0.004028372 -0.005284606 0.005863525 0.001022407 -0.002387914 -0.007096744 0.004780175 0.007558821 -0.000507352 -0.002326956 0.015002603 -0.008702361 0.007846434 -0.009229486 0.001210156 -0.003276580 -0.004950452 0.002656688 -0.004161291 -0.002963835 0.006246563 -0.002420644 -0.003458344 -0.000356619 0.001395401 -0.003447753 -0.000514955 -0.000595295 0.001796275 0.000088295 0.000164560 0.001427001 0.000188019 0.000105262 0.004113231 -0.002429122 0.003897455 0.002585119 0.000588493 -0.005617296 -0.002910321 -0.000560622 0.000349648 0.006094301 0.001981400 -0.013756021 0.001357447 -0.004270269 -0.003404177 -0.002419333 -0.003747152 -0.007415694 -0.002195881 0.001533106 0.004506990 -0.000363318 0.002670421 -0.002146318 -0.001214017 0.006044537 -0.002713880 0.000059874 -0.002731588 0.001901266 0.001124410 -0.000387480 -0.002782623 0.000917817 -0.002814274 -0.001003201 0.057147635 0.010226887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1172.06916805780 -1172.06920171128 -0.000033653479 -1172.06920155111 0.000000160172 -1172.06920181548 -0.000000264370 -1172.06920183813 -0.000000022655 -1172.06920184680 -0.000000008663 -1172.06920184743 -0.000000000632 -1172.06920184753 -0.000000000100 -1172.06920184756 -0.000000000029 -1172.06920185 9 1.166262739133e+03 -7.581806740192e+03 2.806221989617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 939524096 MDV= 939313755 LenX= 939313755 LenY= 939210914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.929173 -18.926231 -18.880141 -18.833258 -14.271479 -10.143036 -10.122168 -10.119659 -10.115050 -10.114532 -10.106273 -10.091772 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15.955770 15.955472 15.959968 15.955290 15.956705 15.955483 15.955382 15.957281 15.959300 15.954548 15.955485 15.958593 15.954524 15.954763 15.955812 15.955782 15.956164 15.957353 2.132010 2.460918 1.903413 2.765289 2.546863 1.521045 1.466925 1.492786 1.424706 1.610438 1.543510 1.534582 1.684109 1.604498 1.456131 1.715380 1.673312 1.404183 1.473505 1.554712 1.413234 1.327654 1.387904 1.435829 1.340148 1.489464 1.332995 1.277917 1.226468 1.593606 1.309145 1.228481 1.252957 1.227870 1.248048 1.336481 1.619367 1.396933 1.858876 1.176364 1.391491 1.284188 1.402568 1.262522 1.398685 1.387439 1.371429 1.508735 1.379520 1.382762 1.267873 1.498570 1.466097 1.431084 1.195278 1.555507 1.756400 1.643835 1.596513 1.069643 1.180497 1.043576 1.517586 1.391150 2.290398 2.302280 2.152249 2.231579 1.297363 1.339670 2.084693 2.220361 2.196028 1.441856 1.500076 2.078802 2.081107 2.041197 2.050688 1.680144 1.757528 1.405941 1.361801 1.294635 1.261067 1.345184 1.406128 1.505226 1.266088 1.331721 1.521437 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13263 0.85895 0.97294 0.95579 0.98207 1.19920 1.17260 0.25907 0.37382 0.35748 1.13237 0.85926 0.94617 0.90362 0.99158 1.23732 1.20795 0.15763 0.44916 0.41098 1.13244 0.85920 0.97349 0.83558 1.30102 1.04287 1.07292 0.42491 0.30975 0.23489 1.13229 0.85954 0.94380 0.89328 1.30754 1.00902 1.14646 0.50988 0.22473 0.40078 1.15949 0.83077 0.82751 0.81527 1.01023 0.98541 0.98614 0.17654 0.18020 0.16983 1.17442 0.81396 0.73632 0.59818 0.93373 0.69816 0.93546 0.08039 -0.02379 0.14442 1.17441 0.81392 0.73418 0.60725 0.90232 0.94950 0.71856 0.02289 0.14993 0.00803 1.17438 0.81398 0.76271 0.55356 0.77864 0.94522 0.85340 0.07386 0.16720 0.00375 1.17438 0.81398 0.76216 0.55648 0.73781 0.87760 0.96155 0.05301 0.02996 0.16178 1.17423 0.81412 0.71753 0.69046 0.84400 0.93449 0.90653 0.04360 0.26440 0.17541 1.17423 0.81412 0.71823 0.68545 0.85639 0.89484 0.93518 0.06167 0.14052 0.26385 1.17440 0.81406 0.73841 0.58797 0.77578 0.91443 0.86597 0.02441 0.11733 0.05954 1.17437 0.81400 0.73237 0.66814 0.73321 0.91458 0.96701 0.04032 0.07493 0.22927 1.17422 0.81421 0.72975 0.73935 0.91163 0.91128 0.86763 0.17774 0.16941 0.15371 1.17426 0.81419 0.72323 0.62809 0.90324 0.85077 0.91818 0.14127 0.05867 0.17663 1.17427 0.81428 0.72265 0.62236 0.84786 0.89025 0.92700 0.09661 0.08100 0.17598 1.17462 0.81373 0.80897 0.26668 0.83252 0.77163 0.85301 0.06008 0.12781 0.07690 1.17420 0.81435 0.72474 0.68407 0.93596 0.86530 0.92441 0.24087 0.12355 0.20761 1.17425 0.81389 0.72172 0.67882 0.87808 0.88774 0.89757 0.10876 0.05242 0.14271 1.17440 0.81420 0.74572 0.62167 0.88720 0.77607 0.92978 0.11893 0.09575 0.22577 1.17435 0.81392 0.75384 0.37541 0.80178 0.88732 0.91575 0.14521 -0.14048 -0.23027 1.17436 0.81402 0.75242 0.54430 0.79361 0.91423 0.92279 0.24808 0.07823 0.21605 1.17434 0.81400 0.75064 0.54656 0.78916 0.93774 0.91085 0.20575 0.16158 0.11309 1.17439 0.81411 0.75672 0.51766 0.77397 0.92964 0.91564 0.18867 0.11387 0.03745 1.17439 0.81410 0.75649 0.52200 0.77667 0.91223 0.93062 0.21591 -0.03065 0.15801 1.17440 0.81413 0.75672 0.53047 0.77862 0.93579 0.90371 0.21318 0.11727 0.01710 0.50608 0.19712 0.50495 0.21893 0.50930 0.19363 0.50927 0.19445 0.50192 0.20274 0.50510 0.21799 0.50387 0.21019 0.50299 0.20957 0.50476 0.18600 0.50771 0.24265 0.49063 0.18024 0.50000 0.17610 0.50540 0.22341 0.50517 0.22131 0.51428 0.28134 0.51446 0.26479 0.51126 0.27283 0.51203 0.28062 0.51319 0.26811 0.51330 0.26772 0.51073 0.24360 0.49984 0.23979 0.51451 0.25686 0.51146 0.23551 0.51926 0.23427 0.51627 0.21991 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5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13275 0.85885 0.98126 0.96953 0.93897 1.27924 1.08584 0.27028 0.43053 0.32628 1.13243 0.85920 0.95085 0.91790 0.96354 1.25332 1.19212 0.16327 0.45418 0.38813 1.13252 0.85914 0.97356 0.86466 1.30476 1.02425 1.05083 0.43275 0.35664 0.24461 1.13235 0.85949 0.94708 0.90741 1.23999 1.00494 1.19294 0.45044 0.29784 0.40214 1.15955 0.83073 0.82799 0.82803 0.99932 0.97542 0.98303 0.19011 0.17428 0.18707 1.17444 0.81396 0.73784 0.60438 0.93154 0.71485 0.91663 0.10981 -0.02088 0.12255 1.17443 0.81389 0.73512 0.62357 0.88855 0.92986 0.74876 0.01554 0.11773 0.04919 1.17440 0.81398 0.75822 0.56859 0.76724 0.95811 0.84536 0.07536 0.18367 -0.01197 1.17440 0.81396 0.75850 0.57009 0.72511 0.89687 0.94905 0.05989 0.05278 0.12803 1.17423 0.81413 0.71894 0.69028 0.83489 0.95267 0.89730 0.05947 0.28425 0.13677 1.17424 0.81411 0.71776 0.69056 0.84827 0.90515 0.92880 0.05691 0.17044 0.25430 1.17444 0.81406 0.73827 0.58835 0.71819 0.94317 0.87609 -0.00794 0.12821 0.05636 1.17442 0.81398 0.74030 0.65725 0.71449 0.94024 0.94589 0.05349 0.12453 0.15280 1.17426 0.81417 0.73643 0.72655 0.91959 0.85951 0.90288 0.17167 0.13731 0.17410 1.17428 0.81421 0.72426 0.63092 0.89795 0.87928 0.89002 0.13187 0.09348 0.13671 1.17429 0.81426 0.72256 0.63170 0.85206 0.89687 0.90384 0.10378 0.11759 0.13896 1.17472 0.81375 0.81107 0.28926 0.86946 0.72423 0.81614 0.04134 0.15428 0.06419 1.17424 0.81437 0.72399 0.69388 0.92796 0.89121 0.88921 0.22415 0.16968 0.17149 1.17427 0.81388 0.72176 0.68640 0.83968 0.88393 0.93292 0.06865 0.05390 0.19899 1.17442 0.81419 0.74313 0.62839 0.91230 0.71209 0.95610 0.15919 0.04315 0.22054 1.17440 0.81397 0.75289 0.39980 0.78666 0.86988 0.92313 0.20666 -0.14782 -0.28094 1.17440 0.81404 0.75266 0.56483 0.76613 0.92222 0.92246 0.23680 0.10764 0.18011 1.17437 0.81403 0.74982 0.55826 0.77319 0.92146 0.92295 0.25637 0.06973 0.16563 1.17442 0.81414 0.75682 0.52984 0.75407 0.91418 0.93324 0.23365 0.02226 0.08778 1.17442 0.81413 0.75596 0.53141 0.75449 0.91573 0.93274 0.22890 0.02061 0.10159 1.17443 0.81416 0.75658 0.54313 0.75416 0.94172 0.90405 0.23035 0.14632 -0.02357 0.51141 0.18781 0.51212 0.18639 0.50727 0.19329 0.50722 0.19292 0.50925 0.20508 0.50788 0.20953 0.50566 0.18976 0.50893 0.21037 0.51234 0.20162 0.51319 0.25189 0.50712 0.17868 0.51102 0.18954 0.50813 0.22508 0.50813 0.22074 0.51233 0.25941 0.51280 0.28743 0.51194 0.27173 0.51274 0.28222 0.50988 0.27627 0.50948 0.27104 0.50891 0.24708 0.50683 0.22187 0.51332 0.26840 0.51436 0.23472 0.51502 0.24056 0.51492 0.23941 0.48297 0.15401 0.51434 0.24300 0.51474 0.24599 0.51410 0.24070 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 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.273536 -0.274912 -0.243729 -0.434608 -0.155525 -0.105123 -0.096628 -0.132942 -0.128685 -0.562927 -0.560542 -0.029203 -0.317404 -0.616489 -0.372977 -0.355922 0.241562 -0.680178 -0.374388 -0.363499 0.501378 -0.441291 -0.405821 -0.220388 -0.229989 -0.241326 0.300780 0.301494 0.299440 0.299864 0.285676 0.282587 0.304582 0.280703 0.286037 0.234923 0.314196 0.299439 0.266792 0.271129 0.228254 0.199774 0.216331 0.205032 0.213855 0.219485 0.244000 0.271305 0.218272 0.250922 0.244419 0.245667 0.363012 0.242662 0.239265 0.245196 1.00000 -4.16293136e+00 -1.01870841e+00 1.02827549e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.5811 -2.5893 2.6136 11.2025 -112.7992 -136.7227 -136.9172 -5.8361 -5.4773 0.0460 16.0138 -7.9097 -8.1042 -5.8361 -5.4773 0.0460 -74.3296 -68.4460 -61.4888 -39.7781 -143.2322 11.3085 26.9490 -12.5309 -26.4857 -26.0320 -11441.5891 -3373.0080 -1013.1231 -338.7537 -488.8313 -856.8375 -23.5407 -399.3010 4.1260 -2492.7676 -2001.4666 -725.9703 6.9252 -183.1418 -223.9735 0 -1172.0692018 3.057E-9 9.523E-6 11.9058869,-5.8806373,-6.0252496,-4.3390285,-4.0722752,0.0342106 C01[X(C21H30N1O4)] -3.7295099 -1.2276329 0.7198298 @ 0.000010655 0.000001016 0.000000097 0.000004900 -0.000009246 0.000001265 0.000011522 -0.000014657 0.000025868 -0.000031853 0.000001787 -0.000021851 0.000006515 0.000002042 0.000003781 0.000011061 0.000021051 0.000027529 -0.000009145 -0.000018100 -0.000009206 0.000000737 0.000001226 0.000004788 -0.000011933 0.000003534 -0.000003391 0.000004619 -0.000003776 0.000006498 0.000009475 0.000013872 -0.000008123 0.000003198 -0.000007907 -0.000003366 -0.000002528 0.000004831 -0.000008001 0.000010203 -0.000024730 0.000001701 -0.000015183 -0.000007377 -0.000005512 0.000013434 -0.000008615 -0.000000892 -0.000003520 0.000042073 -0.000001219 0.000000651 0.000015123 0.000004085 -0.000006727 0.000018516 -0.000011997 0.000009172 -0.000026360 0.000027272 0.000016016 -0.000025411 -0.000023331 0.000003568 -0.000000789 0.000000032 0.000005837 0.000002024 0.000011747 -0.000001374 0.000004144 0.000000062 -0.000000505 -0.000002529 -0.000004736 -0.000001170 -0.000004119 -0.000001672 -0.000003355 -0.000005905 0.000001176 -0.000000968 0.000007794 0.000007164 0.000001766 0.000002525 0.000001391 0.000006105 0.000004685 0.000002453 -0.000004275 -0.000000975 -0.000003943 0.000007737 0.000002404 0.000001118 0.000005135 0.000005878 0.000005379 -0.000010018 0.000002699 -0.000004682 -0.000004447 0.000000441 -0.000002126 0.000005575 0.000000294 0.000002967 0.000001674 -0.000006814 -0.000002733 -0.000018197 -0.000008106 0.000003440 -0.000001574 0.000001229 -0.000003106 -0.000006716 0.000015418 0.000001914 -0.000000277 0.000007987 -0.000001871 0.000000754 0.000001511 -0.000001274 -0.000004559 0.000006793 -0.000003133 -0.000003389 0.000005731 -0.000004690 -0.000001118 0.000000339 -0.000005514 -0.000001115 0.000005948 -0.000004040 -0.000004071 0.000003678 -0.000003420 -0.000008318 -0.000008492 -0.000000068 0.000000493 -0.000002877 -0.000003129 -0.000000456 -0.000012667 0.000000183 0.000000395 -0.000004974 0.000002754 -0.000004209 0.000004028 -0.000003110 0.000015165 0.000003281 0.000016784 -0.000001217 -0.000005158 -0.000002221 -0.000002311 -0.000001030 -0.000004189 -0.000001834 -0.000003291 -0.000004905 330.22899999999976 AuxInfo=1/0/N:18,14,16,15,26,24,25,22,23,13,10,11,20,21,12,19,6,7,8,9,17,5,4,3,2,1/E:(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,21.3,22.4,24.1/rA:56OOO1ON4CCCCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7s8;s6;s7;s2s10s11;s5;s5;s13;s15;s2s3;s16;s17;s4s19;s19;s21;s21;s22;s23;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s20;s22;s23;s4;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000192191 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H30NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 1 1 AuxInfo=1/0/N:18,14,16,15,26,24,25,22,23,13,10,11,20,21,12,19,6,7,8,9,17,5,4,3,2,1/E:(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,21.3,22.4,24.1/rA:56OOO1ON4CCCCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7s8;s6;s7;s2s10s11;s5;s5;s13;s15;s2s3;s16;s17;s4s19;s19;s21;s21;s22;s23;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s20;s22;s23;s4;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8940.inp" -scrdir="/scratch/" chk=000192191-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 000192191 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000568 0.000122 0.072207 0.023105 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.091368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2437.2527291258 320 744 320 97 97 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 56 56 56 1.00e+00 60 F C21H30NO4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:18,14,16,15,26,24,25,22,23,13,10,11,20,21,12,19,6,7,8,9,17,5,4,3,2,1/E:(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,21.3,22.4,24.1/rA:56OOO1ON4CCCCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7s8;s6;s7;s2s10s11;s5;s5;s13;s15;s2s3;s16;s17;s4s19;s19;s21;s21;s22;s23;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s20;s22;s23;s4;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3204683 0.1023281 0.0857343 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= 23436 NPrTT= 118006 LenC2= 19453 LenP2D= 59001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 9.84D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 307 308 308 308 308 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1171.60651257946 -1171.58898947238 0.017523107088 -1171.91229695221 -0.323307479832 -1171.92829446125 -0.015997509044 -1172.06223472458 -0.133940263333 -1172.06786032076 -0.005625596178 -1172.06850479949 -0.000644478727 -1172.06877702757 -0.000272228078 -1172.06878926187 -0.000012234299 -1172.06934131304 -0.000552051170 -1172.06934678837 -0.000005475332 -1172.06934438408 0.000002404286 -1172.06934748839 -0.000003104311 -1172.06934761414 -0.000000125749 -1172.06934761964 -0.000000005493 -1172.06934761983 -0.000000000191 -1172.06934761994 -0.000000000116 -1172.06934762 17 1.166261859383e+03 -7.581805203489e+03 2.806221267360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 939524096 MDV= 939313219 LenX= 939313219 LenY= 939210378 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523212 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 3.34D+02 6.81D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 9.48D+01 2.70D+00. 168 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 2.90D-01 8.04D-02. 168 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 8.05D-05 8.85D-04. 89 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 1.13D-08 8.82D-06. 5 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 1.14D-12 8.88D-08. 2 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 1.74D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 768 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.543 3.484 246.694 -9.353 2.607 203.469 336.214 -2.785 429.916 -24.286 13.413 418.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10984.100S 2017-10-19T12:12:28.000+02:00 -18.92920 -18.92623 -18.88014 -18.83325 -14.27148 -10.14302 -10.12219 -10.11967 -10.11508 -10.11455 -10.10628 -10.09176 -10.08369 -10.05996 -10.05700 -10.03333 -10.02840 -10.02019 -10.01298 -10.01005 -9.99619 -9.99479 -9.99439 -9.99304 -9.99211 -9.98034 -1.13410 -1.12779 -1.06593 -1.05116 -1.00322 -0.90866 -0.87773 -0.87310 -0.85277 -0.84213 -0.81811 -0.79245 -0.76562 -0.76334 -0.75515 -0.74781 -0.73174 -0.70975 -0.69211 -0.68457 -0.66022 -0.64468 -0.64096 -0.63650 -0.63345 -0.61729 -0.60137 -0.58802 -0.58134 -0.56533 -0.56429 -0.55499 -0.54754 -0.54482 -0.54285 -0.53607 -0.52967 -0.52124 -0.51506 -0.51344 -0.51090 -0.50091 -0.49377 -0.48994 -0.48586 -0.48458 -0.48201 -0.47356 -0.46541 -0.46214 -0.46088 -0.45697 -0.44691 -0.44137 -0.44014 -0.43297 -0.42474 -0.41663 -0.41394 -0.40977 -0.40416 -0.39652 -0.39396 -0.38749 -0.37989 -0.36738 -0.35521 -0.34357 -0.31604 -0.31428 -0.29426 -0.16644 -0.13510 -0.12945 -0.12392 -0.11633 -0.10904 -0.09821 -0.08979 -0.08304 -0.07483 -0.06099 -0.05249 -0.04369 -0.03776 -0.03336 -0.02849 -0.02603 -0.02335 -0.01682 -0.00977 -0.00390 -0.00135 0.00569 0.00857 0.01240 0.02234 0.02356 0.02648 0.02989 0.03575 0.03886 0.04495 0.04747 0.05131 0.05314 0.05509 0.05757 0.05816 0.06570 0.07213 0.07298 0.07595 0.07966 0.08059 0.08260 0.09179 0.09459 0.09947 0.10447 0.10988 0.11229 0.11606 0.11912 0.12472 0.13374 0.14033 0.14600 0.14684 0.15261 0.15789 0.16735 0.16927 0.17312 0.17741 0.17950 0.18544 0.18966 0.19528 0.19605 0.19761 0.20638 0.21111 0.21406 0.21651 0.22302 0.22662 0.23133 0.23432 0.23730 0.24495 0.25058 0.25688 0.26407 0.26478 0.27429 0.27849 0.28081 0.28650 0.29143 0.29429 0.30164 0.30622 0.31120 0.31607 0.32323 0.32531 0.32995 0.33889 0.34108 0.34954 0.35150 0.35869 0.36145 0.37359 0.37729 0.38517 0.39104 0.39489 0.39951 0.41154 0.41957 0.42812 0.43431 0.44233 0.44794 0.45679 0.46809 0.48787 0.52181 0.52642 0.54138 0.54910 0.55508 0.56477 0.58020 0.58992 0.60597 0.62085 0.63225 0.65536 0.66267 0.67407 0.68708 0.70674 0.71528 0.73437 0.74169 0.74312 0.75546 0.76985 0.78382 0.79106 0.80463 0.81866 0.82049 0.82968 0.83436 0.83951 0.84977 0.85455 0.85822 0.88122 0.88337 0.88823 0.90749 0.91205 0.92630 0.93407 0.93694 0.94203 0.95160 0.95693 0.97107 0.98357 0.99013 1.00632 1.01616 1.01683 1.01866 1.03787 1.04177 1.05272 1.06606 1.07404 1.07958 1.08774 1.09646 1.09965 1.11351 1.12082 1.12806 1.14529 1.16332 1.20472 1.20917 1.23337 1.26783 1.30179 1.32402 1.34757 1.37461 1.42196 1.47679 1.58201 1.58530 1.64166 1.72198 22.20373 22.26652 22.35854 22.36320 22.39690 22.40962 22.42321 22.43891 22.45606 22.46923 22.47761 22.48423 22.48916 22.51736 22.53015 22.53972 22.55106 22.56010 22.59003 22.60491 22.68906 31.32318 41.37441 41.41482 41.43213 41.44784 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 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.273473 -0.275046 -0.243941 -0.434642 -0.155381 -0.105492 -0.097269 -0.132873 -0.128587 -0.562767 -0.560354 -0.029157 -0.317254 -0.616412 -0.373081 -0.355988 0.242105 -0.680086 -0.374214 -0.363578 0.500981 -0.441084 -0.405748 -0.220326 -0.230023 -0.241355 0.300763 0.301631 0.299444 0.299865 0.285700 0.282608 0.304587 0.280666 0.285969 0.234892 0.314202 0.299418 0.266771 0.271120 0.228318 0.199798 0.216344 0.205055 0.213828 0.219461 0.243986 0.271233 0.218277 0.250939 0.244458 0.245569 0.363007 0.242651 0.239258 0.245228 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.273473 -0.275046 -0.243941 -0.071635 -0.155381 0.195272 0.204362 0.166571 0.171278 0.005541 0.024900 0.256812 0.231840 0.220898 0.055035 0.065410 0.242105 -0.002811 -0.102981 0.105637 0.500981 -0.196626 -0.160180 0.022326 0.009236 0.003873 1.00000 3.79913795e+00 7.63116573e-01 9.56900133e-01 2.42543451e+02 3.48409813e+00 2.46694205e+02 -9.35284037e+00 2.60732665e+00 2.03468859e+02 -1.5511 -0.0010 -0.0009 -0.0007 4.4047 8.9711 14.2883 17.5673 33.8616 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8091 16.3599 33.7593 37.5323 47.2287 49.8641 71.2471 79.0373 87.6495 105.9533 114.5417 125.3627 156.0132 175.4244 195.3801 207.0152 226.0285 227.7104 246.5832 258.2441 274.8131 305.9839 315.3968 324.7190 330.2790 363.6085 376.8082 396.4642 403.7592 425.0809 428.4703 439.4037 453.3669 486.1517 517.1661 527.6986 535.9259 556.4979 610.0087 613.3255 649.6458 660.9341 703.4845 705.7396 718.0379 739.4848 744.3735 771.3145 774.6023 789.2715 809.9644 816.9850 833.8712 849.0411 859.2559 864.0911 870.6591 881.8471 906.2052 924.2283 930.1111 938.2603 964.1671 969.6719 976.6279 982.6056 989.6111 991.0343 993.6285 1001.3939 1005.3548 1014.1935 1027.1057 1031.4157 1037.5224 1044.0031 1065.8119 1068.6378 1070.2775 1083.8834 1104.9864 1109.8412 1132.0064 1137.0996 1146.3469 1174.2686 1177.5334 1178.9364 1181.2259 1190.7824 1191.7302 1198.7470 1216.2991 1231.7588 1240.2497 1245.5642 1262.3984 1266.1533 1275.4849 1291.2953 1297.4683 1300.1031 1306.4803 1315.3311 1320.1426 1325.8874 1334.8773 1341.2977 1342.8181 1345.8137 1358.4648 1369.0598 1371.2865 1382.8216 1385.0010 1399.9702 1434.9261 1442.4970 1457.1966 1461.8496 1466.6673 1470.9453 1476.3232 1477.0546 1480.3259 1481.1231 1488.7706 1494.4836 1516.5948 1592.0628 1607.7557 1629.2254 2975.9096 2983.7590 2985.8256 2997.2204 3023.0970 3024.8988 3029.0874 3031.5872 3035.2462 3036.4467 3039.1633 3054.0453 3077.5053 3078.3514 3081.6809 3087.5826 3093.1521 3097.9425 3105.6441 3114.7777 3127.1045 3140.3298 3140.5744 3151.7214 3151.9854 3160.5939 3170.1657 3176.1030 3177.5044 3562.6254 4.7971 4.4327 5.0284 3.7497 4.9605 2.5876 2.2116 4.1924 4.8737 4.4362 3.7782 2.8393 4.7722 4.6902 2.0276 1.7805 1.9562 1.4722 2.7293 3.7086 4.4702 5.5398 5.4194 3.5175 5.2323 3.0314 3.8565 2.4542 2.8271 1.3973 1.6780 3.1442 3.1717 2.8816 3.0875 4.0406 4.6750 5.4100 3.9401 6.3153 5.2303 4.3527 4.1869 2.5164 2.6552 2.0825 1.2930 4.5475 2.0431 1.2597 3.6350 3.1963 3.1238 3.4675 1.2489 3.3971 3.2512 1.8567 1.7713 1.5210 1.4464 3.3254 1.7875 2.0240 2.4590 1.3940 4.6110 2.3813 2.2221 2.5371 1.3373 2.6261 2.3013 3.2096 3.2809 2.6210 2.6153 1.3269 1.9135 1.6252 2.6359 2.2898 1.4734 1.7817 2.0138 1.3672 1.0783 1.5318 1.6083 1.1192 1.4123 2.0824 1.2052 1.6088 1.3451 1.3854 1.4147 1.2826 1.3898 1.5187 1.1475 1.4805 1.2723 1.4361 1.2715 1.3642 1.2925 1.3417 1.2523 1.3853 1.8607 1.4698 1.2529 6.5601 1.5927 1.2039 1.1423 2.1523 1.0759 1.0824 1.0705 1.0649 1.0539 1.0631 1.0429 2.2428 1.0930 1.0712 1.0551 6.0899 6.1197 9.8990 1.0592 1.0584 1.0388 1.0654 1.0944 1.0618 1.0649 1.0723 1.0826 1.0806 1.0421 1.1000 1.0952 1.0958 1.1013 1.1002 1.0992 1.1011 1.0889 1.0888 1.0881 1.1035 1.0904 1.0978 1.0954 1.0895 1.1013 1.0997 1.1022 1.0660 0.0005 0.0007 0.0034 0.0031 0.0065 0.0038 0.0066 0.0154 0.0221 0.0293 0.0292 0.0263 0.0684 0.0850 0.0456 0.0450 0.0589 0.0450 0.0978 0.1457 0.1989 0.3056 0.3176 0.2185 0.3363 0.2361 0.3226 0.2273 0.2715 0.1488 0.1815 0.3577 0.3841 0.4013 0.4865 0.6629 0.7911 0.9871 0.8638 1.3997 1.3006 1.1203 1.2208 0.7385 0.8066 0.6710 0.4221 1.5940 0.7223 0.4623 1.4050 1.2570 1.2798 1.4727 0.5433 1.4944 1.4521 0.8507 0.8570 0.7655 0.7373 1.7248 0.9790 1.1213 1.3819 0.7930 2.6606 1.3780 1.2926 1.4990 0.7964 1.5915 1.4304 2.0117 2.0808 1.6831 1.7504 0.8928 1.2914 1.1249 1.8962 1.6617 1.1124 1.3573 1.5592 1.1108 0.8809 1.2544 1.3222 0.9350 1.1817 1.7631 1.0505 1.4381 1.2190 1.2664 1.3284 1.2114 1.3321 1.4920 1.1381 1.4744 1.2796 1.4639 1.3056 1.4130 1.3569 1.4221 1.3304 1.4783 2.0231 1.6232 1.3881 7.3908 1.8001 1.3902 1.3858 2.6387 1.3460 1.3628 1.3567 1.3575 1.3534 1.3665 1.3466 2.8989 1.4274 1.4097 1.4299 9.0945 9.3201 15.4811 5.5266 5.5519 5.4565 5.6389 5.8932 5.7245 5.7566 5.8065 5.8764 5.8701 5.6714 6.0448 6.1115 6.1183 6.1622 6.1796 6.1962 6.2263 6.1878 6.2236 6.2691 6.4117 6.3364 6.4247 6.4121 6.4125 6.5211 6.5362 6.5568 7.9720 0.2548 0.4171 1.5454 0.1010 1.2989 1.4913 1.6231 1.3073 0.7721 2.0297 1.2140 1.3888 6.6418 4.7251 0.2021 0.5581 2.1507 1.6044 2.6367 1.9050 2.7070 4.9403 1.8790 4.2699 7.0574 13.4437 29.1858 8.5528 0.5298 139.9409 78.9978 1.9817 2.0098 1.5566 14.0593 30.1110 9.4626 7.9271 3.0608 0.3956 4.6896 1.8664 3.3686 25.2131 41.2808 6.8494 9.5863 4.4553 37.1623 11.4470 15.6460 43.7106 59.1244 26.2095 0.1194 16.1584 2.5903 1.1295 1.8971 0.9709 5.8055 22.0244 16.0406 31.4921 135.6749 0.6399 1.9943 17.9673 5.7663 37.5506 0.3612 21.7188 8.1224 41.3791 64.7191 29.2875 11.0617 4.2878 15.1007 15.1199 240.5754 54.6518 8.9654 4.8514 1.0348 31.6484 3.3687 6.6861 0.4065 0.4395 8.3983 21.8694 0.1507 34.9510 1.4750 5.2218 3.2863 0.9394 6.0647 7.3213 3.7277 2.1299 14.9856 39.4831 2.2694 4.6171 6.6318 5.5686 16.3676 1.6751 0.8408 7.9871 11.2191 2.1855 4.9053 9.2184 11.0036 9.4742 12.8749 9.0987 33.7207 0.5968 4.4905 5.3869 17.0762 18.4880 23.1342 40.1279 2.3427 6.5484 17.1271 124.2505 5.4035 28.7654 34.0830 28.1705 2.3554 2.9746 2.6345 8.4879 10.4728 5.9633 3.5957 22.0434 3.1897 5.2580 54.0497 7.6799 28.1051 8.6992 2.2405 7.1644 4.6294 1.9038 3.2179 2.0802 21.6806 0.2097 14.2008 1.0005 1.2523 17.4787 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.01 0.01 0.06 -0.01 0.03 0.07 -0.03 0.08 -0.06 0.00 0.05 0.02 0.02 0.01 0.02 0.00 0.03 0.05 0.01 -0.02 0.02 -0.01 -0.01 0.04 -0.01 0.01 0.06 0.00 0.03 0.09 0.02 0.02 0.08 0.00 0.06 -0.03 0.02 0.09 0.04 0.03 0.10 -0.07 0.00 0.12 -0.12 0.00 0.02 0.05 -0.02 0.18 -0.19 -0.03 0.00 -0.01 0.00 0.01 -0.06 0.01 -0.08 0.00 0.00 -0.10 -0.02 0.01 -0.13 0.01 0.00 -0.17 -0.02 0.01 -0.20 0.01 0.00 -0.22 -0.01 0.01 0.01 -0.01 0.00 0.05 0.05 0.02 -0.05 0.02 -0.03 -0.02 0.06 -0.01 0.02 0.07 0.00 -0.02 0.06 0.00 0.02 0.12 0.01 0.05 0.10 0.05 0.02 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