Gaussian 09 GINC-KIMIK2029 CBGUSER 000240769 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.21120319999983 0 1 AuxInfo=1/0/N:23,17,20,16,13,11,12,10,15,19,18,21,14,6,4,7,22,5,9,8,1,3,2/CRV:17.3,22.1/rA:54FOO1CCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s7;s2s5;s5;s7s10;s4;s6;s8;s9s12;s13s14;s5;s8;s14;s9;s18;s3s19s21;s21;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20701.inp" -scrdir="/scratch/" chk=000240769.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 000240769 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 19 16 16 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 1 18.9984033 15.9949146 15.9949146 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 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 8 9 51 22 5 6 12 24 9 10 17 7 13 25 8 11 26 14 18 15 20 11 27 28 29 30 15 31 32 16 33 34 16 19 35 36 37 38 39 40 41 42 21 43 44 22 45 46 47 48 49 22 23 50 52 53 54 1.383 1.4399 0.9729 1.2101 1.5629 1.5363 1.5389 1.1201 1.5713 1.5385 1.536 1.5558 1.5375 1.1166 1.5495 1.5437 1.1256 1.5563 1.5457 1.5592 1.5277 1.5397 1.1042 1.1063 1.1092 1.1072 1.5445 1.1006 1.1033 1.5315 1.1069 1.106 1.5389 1.5358 1.1215 1.1038 1.0994 1.1069 1.1091 1.0948 1.0996 1.0946 1.5334 1.1108 1.1115 1.51 1.1106 1.1101 1.0974 1.0948 1.0953 1.5299 1.5291 1.1239 1.0966 1.1024 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A112 A113 A114 A115 A116 A117 A118 9 5 5 5 6 6 12 4 4 4 9 9 10 4 4 4 7 7 13 6 6 6 8 8 11 1 1 1 7 7 14 2 2 2 5 5 15 5 5 5 11 11 27 7 7 7 10 10 29 4 4 4 15 15 31 6 6 6 16 16 33 8 8 8 16 16 19 9 9 9 12 12 36 13 13 13 14 14 38 5 5 5 40 40 41 8 8 8 21 21 43 14 14 14 22 22 45 9 9 9 47 47 48 18 18 18 22 22 23 3 3 19 21 21 21 52 52 53 2 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 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 51 6 12 24 12 24 24 9 10 17 10 17 17 7 13 25 13 25 25 8 11 26 11 26 26 7 14 18 14 18 18 5 15 20 15 20 20 11 27 28 27 28 28 10 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 16 19 35 19 35 35 12 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 21 43 44 43 44 44 22 45 46 45 46 46 47 48 49 48 49 49 22 23 50 23 50 50 19 21 21 52 53 54 53 54 54 111.1908 110.8165 104.1213 108.0915 118.8505 107.4515 107.0565 100.5343 107.7785 113.5473 117.1478 108.073 109.6549 107.2469 111.5864 109.4352 110.7102 109.3124 108.5215 111.4415 111.1456 108.0237 112.3719 106.1081 107.4434 107.8164 105.8548 104.89 112.95 113.96 110.6667 106.4334 109.5322 108.3337 104.5349 115.4572 112.2888 109.9718 111.0163 109.9905 109.8709 109.8945 106.0259 112.7527 110.0204 109.6753 108.9235 109.3775 105.8547 104.7014 111.7874 111.3093 111.643 110.9744 106.5277 110.9492 109.6825 110.5142 109.5766 110.2832 105.6993 111.583 110.9021 107.9968 110.7064 107.7967 107.6858 107.1181 109.3847 111.8396 110.8282 111.193 106.5098 112.5994 109.9091 109.6181 109.7643 109.2846 105.4125 111.8693 110.1677 112.1361 106.3665 107.9607 108.0976 115.0966 109.8151 109.0107 109.1114 108.4967 104.8009 112.4041 109.8871 110.6185 109.5876 108.9799 105.1018 110.7894 111.9278 111.6968 107.1588 107.8946 107.1449 111.3374 113.5994 107.7244 108.7378 107.316 107.8793 121.8472 121.129 117.0065 111.0135 111.7357 111.4735 107.1209 107.1624 108.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 51 51 51 6 6 6 12 12 12 24 24 24 5 5 5 12 12 12 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 10 10 10 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 9 9 9 10 10 10 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 11 11 11 26 26 26 6 6 6 8 8 8 26 26 26 1 1 1 7 7 7 18 18 18 1 1 1 7 7 7 14 14 14 2 2 2 5 5 5 20 20 20 2 2 2 5 5 5 15 15 15 5 5 5 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 19 19 19 35 35 35 8 8 8 16 16 16 35 35 35 8 8 8 43 43 43 44 44 44 14 14 45 45 46 46 18 18 23 23 50 50 18 18 18 22 22 22 50 50 50 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 5 15 20 9 10 17 9 10 17 9 10 17 7 13 25 7 13 25 7 13 25 15 31 32 15 31 32 15 31 32 2 15 20 2 15 20 2 15 20 11 27 28 11 27 28 11 27 28 40 41 42 40 41 42 40 41 42 8 11 26 8 11 26 8 11 26 16 33 34 16 33 34 16 33 34 1 14 18 1 14 18 1 14 18 10 29 30 10 29 30 10 29 30 16 19 35 16 19 35 16 19 35 21 43 44 21 43 44 21 43 44 12 36 37 12 36 37 12 36 37 47 48 49 47 48 49 47 48 49 7 29 30 7 29 30 7 29 30 9 36 37 9 36 37 9 36 37 14 38 39 14 38 39 14 38 39 13 38 39 13 38 39 13 38 39 22 45 46 22 45 46 22 45 46 22 23 50 22 23 50 22 23 50 3 21 3 21 3 21 3 19 3 19 3 19 52 53 54 52 53 54 52 53 54 -174.7052 72.8205 -49.9658 172.614 -64.2236 57.4477 43.7144 166.8768 -71.4519 -69.887 53.2754 174.9466 62.57 -176.0272 -55.9036 -176.9358 -55.533 64.5906 -55.3198 66.083 -173.7934 -34.1985 -155.2303 85.7728 -158.0453 80.923 -38.0739 80.1402 -40.8915 -159.8884 -152.276 -36.3906 87.4838 91.3403 -152.7743 -28.8999 -33.0585 82.8269 -153.2986 58.235 -63.5708 179.3984 170.5803 48.7744 -68.2563 -65.8223 172.3718 55.3411 55.0748 173.1665 -66.3912 -55.5344 62.5573 -177.0004 175.694 -66.2142 54.228 177.1279 -56.6909 60.9444 55.1758 -178.6429 -61.0077 -64.319 61.8622 179.4975 -177.0699 61.7324 -54.4148 -57.6987 -178.8964 64.9564 62.2708 -58.927 -175.0741 65.0424 -51.5547 -178.9698 -60.4612 -177.0584 55.5266 -177.6081 65.7947 -61.6203 54.615 -67.1949 176.7595 -179.7202 58.4699 -57.5757 -63.372 174.8181 58.7724 -67.915 168.1605 50.3861 49.8385 -74.086 168.1395 178.9671 55.0425 -62.7319 -166.3777 70.0457 -44.2438 75.9371 -47.6395 -161.929 -52.6475 -176.2241 69.4864 130.1336 9.9499 -107.7969 16.4256 -103.758 138.4952 -109.4607 130.3557 12.6089 -52.9899 66.5487 -173.3069 66.2079 -174.2534 -54.109 -174.0867 -54.5481 65.5963 -55.2768 67.1509 -177.5888 67.2085 -170.3638 -55.1035 -176.4978 -54.07 61.1902 10.7769 130.0349 -111.6963 131.904 -108.838 9.4308 -109.418 9.84 128.1088 56.9165 179.6214 -64.9635 178.1765 -59.1186 56.2965 -65.8723 56.8326 172.2477 -52.4135 -175.1996 69.6552 71.6214 -51.1647 -166.3099 -170.8342 66.3797 -48.7655 -53.4634 -175.79 68.6077 -177.8873 59.7861 -55.8161 64.5003 -57.8262 -173.4285 45.9755 -77.1868 163.3833 169.9241 46.7618 -72.6681 -76.4348 160.4029 40.973 -132.2395 49.2608 -9.7437 171.7566 104.7645 -73.7352 137.1549 -44.3339 -96.9456 81.5656 19.4998 -161.989 -62.9567 56.5577 177.6507 172.4682 -68.0174 53.0756 56.3849 175.8994 -63.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 20100 NPrTT= 100257 LenC2= 18174 LenP2D= 57714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00249 0.00371 0.00402 0.00441 0.00482 0.00524 0.00549 0.00564 0.00742 0.00912 0.01132 0.01325 0.01410 0.01644 0.01995 0.02079 0.02470 0.02641 0.03041 0.03440 0.03526 0.03677 0.03764 0.03848 0.03985 0.04162 0.04193 0.04317 0.04436 0.04541 0.04592 0.04692 0.04747 0.04801 0.04927 0.04962 0.05049 0.05130 0.05207 0.05248 0.05307 0.05372 0.05399 0.05410 0.05483 0.05521 0.05559 0.05580 0.05645 0.05694 0.05724 0.05762 0.05979 0.06110 0.06439 0.06778 0.06971 0.07214 0.07323 0.07392 0.07699 0.07984 0.08041 0.08094 0.08197 0.08296 0.08375 0.08581 0.08873 0.09478 0.09655 0.09928 0.10944 0.11112 0.11599 0.11963 0.13005 0.13788 0.14181 0.15234 0.15717 0.15784 0.15980 0.15994 0.16001 0.16004 0.16018 0.16022 0.16109 0.16218 0.16328 0.16527 0.17197 0.18043 0.18928 0.19084 0.20775 0.21004 0.21673 0.23561 0.24789 0.25283 0.25802 0.26097 0.27000 0.27241 0.27402 0.27507 0.27938 0.27995 0.28048 0.28126 0.28477 0.28729 0.28755 0.29125 0.29354 0.29370 0.29762 0.30340 0.30886 0.31198 0.31316 0.31518 0.31698 0.32002 0.32458 0.32575 0.32649 0.32688 0.32745 0.32857 0.32930 0.32940 0.32993 0.33065 0.33114 0.33252 0.33302 0.33374 0.33584 0.33719 0.33753 0.33860 0.33987 0.34080 0.34208 0.34213 0.34271 0.34402 0.35080 0.36499 0.39924 0.52605 0.92945 RFO step: Lambda=-1.13230117D-07. 1 2 0.00057160 0.00000025 0.00000046 0.00000042 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 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 A112 A113 A114 A115 A116 A117 A118 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 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 2.84182 2.80355 1.87244 2.38146 2.94893 2.91058 2.93439 2.10618 2.97228 2.92327 2.93923 2.96050 2.92147 2.09419 2.93537 2.94001 2.10329 2.93053 2.91840 2.97424 2.91861 2.93660 2.09593 2.09241 2.08882 2.09154 2.96069 2.08724 2.09101 2.91701 2.09117 2.09940 2.92632 2.94190 2.09695 2.08817 2.09036 2.09345 2.09179 2.08601 2.08278 2.08337 2.94303 2.08571 2.09224 2.88626 2.08622 2.09586 2.08574 2.09395 2.08780 2.90421 2.94224 2.09148 2.08860 2.08640 2.08683 1.88926 1.97168 1.82043 1.86567 2.07026 1.85295 1.87226 1.75942 1.88780 1.96448 2.04273 1.89154 1.91497 1.89534 1.96461 1.90821 1.92622 1.88970 1.87836 1.92753 1.96678 1.84966 1.96902 1.86896 1.87432 1.83388 1.83813 1.81114 1.98187 2.05474 1.91986 1.88865 1.95127 1.88066 1.79687 2.00356 1.94298 1.94470 1.91558 1.93032 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0.00007 0.00002 -0.00003 -0.00004 -0.00002 0.00004 0.00008 0.00002 0.00002 0.00016 0.00009 0.00014 0.00008 -0.00003 -0.00004 -0.00002 0.00003 0.00002 -0.00005 -0.00005 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00016 0.00002 -0.00006 0.00003 -0.00003 -0.00002 0.00000 -0.00008 0.00007 -0.00002 0.00003 -0.00003 -0.00001 -0.00007 0.00006 -0.00005 0.00000 0.00001 -0.00008 0.00005 -0.00001 0.00000 -0.00004 -0.00005 -0.00009 -0.00014 0.00004 0.00001 -0.00004 0.00009 0.00006 0.00011 0.00000 -0.00013 0.00005 0.00000 -0.00003 0.00006 -0.00004 -0.00011 0.00009 -0.00010 0.00009 -0.00001 -0.00012 0.00000 -0.00004 0.00008 0.00011 0.00015 0.00010 0.00008 -0.00012 -0.00010 -0.00004 -0.00003 0.00003 -0.00012 0.00007 0.00010 -0.00003 0.00009 0.00005 -0.00003 -0.00013 -0.00006 0.00008 0.00004 -0.00016 0.00006 0.00010 -0.00004 0.00001 -0.00003 0.00020 -0.00013 0.00007 -0.00008 -0.00002 0.00006 -0.00001 -0.00006 0.00002 -0.00004 0.00002 -0.00007 0.00007 -0.00005 0.00002 -0.00004 0.00007 0.00006 0.00026 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0.00001 0.00017 0.00011 0.00012 0.00015 0.00009 0.00010 0.00000 -0.00015 0.00015 0.00020 0.00005 0.00035 0.00003 -0.00012 0.00018 -0.00010 -0.00014 -0.00009 -0.00025 -0.00028 -0.00024 -0.00010 -0.00014 -0.00009 0.00016 0.00013 0.00005 0.00034 0.00031 0.00022 0.00003 0.00001 -0.00008 -0.00007 -0.00014 -0.00007 -0.00026 -0.00032 -0.00025 0.00007 0.00000 0.00007 -0.00082 -0.00107 -0.00118 -0.00083 -0.00108 -0.00120 -0.00098 -0.00122 -0.00134 0.00040 0.00034 0.00022 0.00034 0.00028 0.00016 0.00047 0.00041 0.00029 0.00020 0.00008 0.00013 0.00022 0.00011 0.00015 0.00021 0.00010 0.00014 0.00075 0.00113 0.00115 0.00100 0.00139 0.00140 0.00097 0.00135 0.00136 -0.00002 -0.00013 -0.00004 0.00002 -0.00009 0.00000 0.00004 -0.00007 0.00002 -0.00025 -0.00014 -0.00023 -0.00020 -0.00009 -0.00018 -0.00012 -0.00001 -0.00011 0.00031 0.00017 0.00000 0.00034 0.00020 0.00003 0.00032 0.00019 0.00001 -0.00040 -0.00040 -0.00042 -0.00041 -0.00041 -0.00043 -0.00038 -0.00038 -0.00039 -0.00090 -0.00069 -0.00061 -0.00040 -0.00080 -0.00059 0.00095 0.00074 0.00091 0.00070 0.00081 0.00061 -0.00085 -0.00090 -0.00085 -0.00094 -0.00099 -0.00094 -0.00076 -0.00081 -0.00076 2.84136 2.80364 1.87247 2.38163 2.94880 2.91058 2.93436 2.10623 2.97235 2.92329 2.93920 2.96047 2.92145 2.09424 2.93545 2.94003 2.10330 2.93069 2.91849 2.97438 2.91869 2.93656 2.09589 2.09239 2.08884 2.09156 2.96065 2.08719 2.09105 2.91701 2.09116 2.09941 2.92634 2.94173 2.09697 2.08811 2.09039 2.09342 2.09177 2.08601 2.08270 2.08344 2.94301 2.08574 2.09221 2.88625 2.08615 2.09593 2.08569 2.09396 2.08781 2.90413 2.94230 2.09147 2.08860 2.08636 2.08678 1.88918 1.97154 1.82047 1.86568 2.07022 1.85305 1.87231 1.75953 1.88780 1.96435 2.04278 1.89154 1.91494 1.89540 1.96457 1.90810 1.92631 1.88960 1.87846 1.92752 1.96665 1.84966 1.96898 1.86904 1.87443 1.83402 1.83823 1.81123 1.98174 2.05464 1.91982 1.88861 1.95130 1.88054 1.79694 2.00366 1.94294 1.94478 1.91562 1.93029 1.89066 1.91250 1.86797 1.97544 1.90046 1.91365 1.92829 1.88450 1.85781 1.82236 1.95372 1.92742 1.95730 1.93600 1.86834 1.93596 1.91602 1.91235 1.90982 1.93227 1.85573 1.96147 1.92530 1.85448 1.95687 1.88601 1.87421 1.86637 1.89355 1.93979 1.93742 1.94985 1.87679 1.96337 1.93341 1.89854 1.90631 1.89254 1.86670 1.95696 1.90845 1.95361 1.86819 1.87901 1.89468 2.02240 1.92991 1.84214 1.91384 1.88985 1.85687 1.96847 1.92614 1.91974 1.89112 1.88791 1.86721 1.93567 1.91708 1.95997 1.88456 1.89571 1.86811 1.95549 1.99880 1.88301 1.90680 1.85154 1.85968 2.12718 2.11793 2.03781 1.91660 1.96943 1.92141 1.88199 1.88638 1.88574 -3.07788 1.23842 -0.90188 3.05428 -1.07598 1.04247 0.78271 2.93563 -1.22909 -1.19715 0.95578 3.07423 1.02895 -3.11598 -1.02940 -3.11677 -0.97852 1.10806 -1.01029 1.12797 -3.06864 -0.53469 -2.65599 1.54734 -2.74613 1.41576 -0.66410 1.44043 -0.68087 -2.76072 -2.78392 -0.71603 1.39851 1.45744 -2.75786 -0.64332 -0.71833 1.34955 -2.81909 0.98329 -1.11097 3.11511 2.95380 0.85954 -1.19756 -1.16545 3.02348 0.96637 0.99246 3.06164 -1.12138 -0.93805 1.13113 -3.05188 3.09538 -1.11863 0.98154 -3.12830 -0.90872 1.13640 0.99361 -3.06999 -1.02487 -1.05824 1.16134 -3.07673 3.13416 1.02136 -1.01048 -1.02826 -3.14107 1.11028 1.03046 -1.08235 -3.11419 1.08531 -0.91450 3.08978 -1.13299 -3.13279 0.87148 3.09163 1.09182 -1.18709 0.87976 -1.27205 2.98494 3.07716 0.92535 -1.10085 -1.15063 2.98075 0.95456 -1.14026 2.94518 0.91904 0.85703 -1.34071 2.91634 -3.08195 1.00349 -1.02265 -2.88914 1.20283 -0.79844 1.37712 -0.81411 -2.81537 -0.92988 -3.12110 1.16082 2.42398 0.33309 -1.72688 0.40049 -1.69040 2.53281 -1.75491 2.43739 0.37742 -0.95409 1.12772 -3.07877 1.15111 -3.05025 -0.97357 -3.09952 -1.01770 1.05899 -0.91948 1.21690 -3.04113 1.18945 -2.95735 -0.93219 -3.06154 -0.92516 1.10000 0.07757 2.14002 -2.04843 2.19650 -2.02424 0.07050 -1.99865 0.06380 2.15853 0.97152 3.11066 -1.12551 3.08798 -1.05606 0.99094 -1.15542 0.98372 3.03073 -0.87654 -3.03087 1.22396 1.30398 -0.85035 -2.87870 -2.91710 1.21175 -0.81660 -0.96296 -3.08079 1.14621 3.11989 1.00206 -1.05413 1.05081 -1.06702 -3.12321 0.76020 -1.42404 2.79192 2.95958 0.77534 -1.29188 -1.30436 2.79458 0.72736 -2.34183 0.82417 -0.20424 2.96176 1.81412 -1.30306 2.46609 -0.69978 -1.58301 1.53430 0.41546 -2.75041 -0.97958 1.12047 -3.05449 3.09399 -1.08914 1.01908 1.10078 -3.08235 -0.97413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000013 0.003575 0.000572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.996063e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 8 9 51 22 5 6 12 24 9 10 17 7 13 25 8 11 26 14 18 15 20 11 27 28 29 30 15 31 32 16 33 34 16 19 35 36 37 38 39 40 41 42 21 43 44 22 45 46 47 48 49 22 23 50 52 53 54 1.5038 1.4836 0.9909 1.2602 1.5605 1.5402 1.5528 1.1145 1.5729 1.5469 1.5554 1.5666 1.546 1.1082 1.5533 1.5558 1.113 1.5508 1.5443 1.5739 1.5445 1.554 1.1091 1.1073 1.1054 1.1068 1.5667 1.1045 1.1065 1.5436 1.1066 1.111 1.5485 1.5568 1.1097 1.105 1.1062 1.1078 1.1069 1.1039 1.1022 1.1025 1.5574 1.1037 1.1072 1.5273 1.104 1.1091 1.1037 1.1081 1.1048 1.5368 1.557 1.1068 1.1052 1.1041 1.1043 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A112 A113 A114 A115 A116 A117 A118 9 5 5 5 6 6 12 4 4 4 9 9 10 4 4 4 7 7 13 6 6 6 8 8 11 1 1 1 7 7 14 2 2 2 5 5 15 5 5 5 11 11 27 7 7 7 10 10 29 4 4 4 15 15 31 6 6 6 16 16 33 8 8 8 16 16 19 9 9 9 12 12 36 13 13 13 14 14 38 5 5 5 40 40 41 8 8 8 21 21 43 14 14 14 22 22 45 9 9 9 47 47 48 18 18 18 22 22 23 3 3 19 21 21 21 52 52 53 2 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 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 51 6 12 24 12 24 24 9 10 17 10 17 17 7 13 25 13 25 25 8 11 26 11 26 26 7 14 18 14 18 18 5 15 20 15 20 20 11 27 28 27 28 28 10 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 16 19 35 19 35 35 12 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 21 43 44 43 44 44 22 45 46 45 46 46 47 48 49 48 49 49 22 23 50 23 50 50 19 21 21 52 53 54 53 54 54 108.2467 112.9692 104.303 106.8949 118.6172 106.1665 107.2725 100.8071 108.1627 112.5565 117.0398 108.3771 109.7198 108.5948 112.5636 109.3322 110.3645 108.272 107.6223 110.4393 112.6881 105.9778 112.8163 107.0833 107.3907 105.0734 105.3171 103.7709 113.5525 117.7281 109.9999 108.2115 111.7996 107.754 102.953 114.7954 111.3243 111.4228 109.7545 110.5992 108.3345 109.582 107.0217 113.182 108.8976 109.6407 110.4771 107.9765 106.4443 104.4153 111.9284 110.441 112.1415 110.9291 107.0493 110.9193 109.7805 109.5731 109.4234 110.7128 106.3244 112.3881 110.3079 106.2567 112.1189 108.0623 107.3804 106.9318 108.4777 111.1559 111.0025 111.7301 107.5274 112.4953 110.779 108.7771 109.225 108.4334 106.9491 112.1201 109.3484 111.9417 107.0329 107.663 108.5542 115.8721 110.5802 105.5496 109.651 108.2799 106.3912 112.7766 110.3483 109.991 108.3578 108.1885 106.9821 110.9052 109.8476 112.2978 107.977 108.609 107.0369 112.034 114.5276 107.8817 109.2534 106.0928 106.5526 121.8833 121.3566 116.7452 109.8128 112.8473 110.0893 107.8284 108.0813 108.0386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 51 51 51 6 6 6 12 12 12 24 24 24 5 5 5 12 12 12 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 10 10 10 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 9 9 9 10 10 10 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 11 11 11 26 26 26 6 6 6 8 8 8 26 26 26 1 1 1 7 7 7 18 18 18 1 1 1 7 7 7 14 14 14 2 2 2 5 5 5 20 20 20 2 2 2 5 5 5 15 15 15 5 5 5 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 19 19 19 35 35 35 8 8 8 16 16 16 35 35 35 8 8 8 43 43 43 44 44 44 14 14 45 45 46 46 18 18 23 23 50 50 18 18 18 22 22 22 50 50 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 15 20 9 10 17 9 10 17 9 10 17 7 13 25 7 13 25 7 13 25 15 31 32 15 31 32 15 31 32 2 15 20 2 15 20 2 15 20 11 27 28 11 27 28 11 27 28 40 41 42 40 41 42 40 41 42 8 11 26 8 11 26 8 11 26 16 33 34 16 33 34 16 33 34 1 14 18 1 14 18 1 14 18 10 29 30 10 29 30 10 29 30 16 19 35 16 19 35 16 19 35 21 43 44 21 43 44 21 43 44 12 36 37 12 36 37 12 36 37 47 48 49 47 48 49 47 48 49 7 29 30 7 29 30 7 29 30 9 36 37 9 36 37 9 36 37 14 38 39 14 38 39 14 38 39 13 38 39 13 38 39 13 38 39 22 45 46 22 45 46 22 45 46 22 23 50 22 23 50 22 23 50 3 21 3 21 3 21 3 19 3 19 3 19 52 53 54 52 53 54 52 53 -176.3428 70.9676 -51.6684 175.0074 -61.6454 59.7403 44.8493 168.1965 -70.4178 -68.5834 54.7637 176.1495 58.9377 -178.5565 -59.0054 -178.5884 -56.0826 63.4685 -57.9027 64.6032 -175.8458 -30.6108 -152.1428 88.6911 -157.3281 81.1399 -38.0262 82.5524 -38.9795 -158.1456 -159.5356 -41.0573 80.0933 83.4817 -158.04 -36.8894 -41.1813 77.297 -161.5524 56.3434 -63.6529 178.4903 169.2355 49.2392 -68.6176 -66.7805 173.2232 55.3664 56.8705 175.4156 -64.2503 -53.7353 64.8098 -174.8561 177.3648 -64.0901 56.244 -179.2368 -52.0552 65.1175 56.9342 -175.8842 -58.7115 -60.6227 66.5589 -176.2684 179.571 58.5195 -57.8968 -58.9247 -179.9762 63.6075 59.032 -62.0195 -178.4358 62.1838 -52.388 177.0229 -64.9268 -179.4986 49.9122 177.1353 62.5635 -68.0256 50.4123 -72.8749 171.0297 176.3223 53.035 -63.0604 -65.9203 170.7924 54.697 -65.3413 168.7388 52.6547 49.0853 -76.8347 167.0812 -176.5849 57.4951 -58.589 -165.5313 68.9247 -45.7434 78.9177 -46.6263 -161.2944 -53.282 -178.826 66.5059 138.9306 19.1458 -98.8753 22.9938 -96.7909 145.188 -100.4929 139.7224 21.7013 -54.6887 64.5943 -176.4136 65.9345 -174.7825 -55.7904 -177.6164 -58.3335 60.6587 -52.6934 69.7186 -174.2508 68.138 -169.45 -53.4195 -175.4255 -53.0136 63.017 4.4015 122.5493 -117.432 125.7925 -116.0597 3.959 -114.5698 3.578 123.5967 55.6655 178.2353 -64.485 176.9273 -60.5029 56.7768 -66.2029 56.3669 173.6466 -50.2077 -173.6483 70.1413 74.7241 -48.7166 -164.927 -167.1307 69.4286 -46.7818 -55.1909 -176.526 65.6728 178.7374 57.4024 -60.3988 60.1884 -61.1467 -178.9479 43.5793 -81.5685 159.9893 169.5955 44.4476 -73.9946 -74.7129 160.1392 41.697 -134.1256 47.2612 -11.6671 169.7197 103.9877 -74.6256 141.2425 -40.1364 -90.7523 87.8688 23.7575 -157.6214 -56.0771 64.2498 -174.9607 177.3261 -62.347 58.4425 63.1138 -176.5594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.21120319999983 AuxInfo=1/0/N:23,17,20,16,13,11,12,10,15,19,18,21,14,6,4,7,22,5,9,8,1,3,2/CRV:17.3,22.1/rA:54FOO1CCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s7;s2s5;s5;s7s10;s4;s6;s8;s9s12;s13s14;s5;s8;s14;s9;s18;s3s19s21;s21;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5304457 0.1594202 0.1511886 -9.94944 -9.91314 -9.91135 -9.90404 -9.90304 -9.89920 -9.89919 -9.89575 -9.89440 -9.89288 -9.89234 -9.88987 -9.88885 -9.88582 -9.88506 -9.88486 -9.88419 -9.86224 -1.09668 -0.97829 -0.93533 -0.79143 -0.77237 -0.73821 -0.72451 -0.70023 -0.68028 -0.66931 -0.65423 -0.64107 -0.62302 -0.60723 -0.57782 -0.56806 -0.55694 -0.54437 -0.52361 -0.50958 -0.49786 -0.47765 -0.46490 -0.44778 -0.43802 -0.42811 -0.42731 -0.42441 -0.41775 -0.40653 -0.40010 -0.39395 -0.39013 -0.38392 -0.38048 -0.37542 -0.36775 -0.36598 -0.36287 -0.35339 -0.34634 -0.34186 -0.33553 -0.33174 -0.32922 -0.32836 -0.32458 -0.32159 -0.30679 -0.30544 -0.30226 -0.29978 -0.29823 -0.29261 -0.28756 -0.28098 -0.27588 -0.26991 -0.26573 -0.26072 -0.25592 -0.24319 -0.23272 -0.20938 -0.19299 -0.05570 0.04623 0.05206 0.06100 0.07457 0.07823 0.08197 0.08933 0.09533 0.10071 0.10236 0.10957 0.11320 0.11701 0.12129 0.12467 0.12906 0.13264 0.13626 0.13956 0.14290 0.14508 0.14544 0.15184 0.15491 0.15651 0.15888 0.16171 0.16375 0.17006 0.17558 0.17835 0.18508 0.18698 0.19107 0.19386 0.20048 0.20286 0.20574 0.21400 0.21556 0.21662 0.22504 0.22638 0.23011 0.23587 0.24154 0.24166 0.24536 0.25338 0.25425 0.26130 0.27191 0.27390 0.27898 0.28428 0.29101 0.30233 0.30841 0.31905 0.32224 0.32447 0.32949 0.33141 0.33514 0.35073 0.35695 0.36541 0.36921 0.37551 0.38113 0.38782 0.39207 0.39827 0.40263 0.40305 0.41575 0.42221 0.43288 0.43472 0.44066 0.44409 0.44946 0.45309 0.45665 0.47081 0.47657 0.48504 0.48936 0.49280 0.49941 0.50956 0.51473 0.52131 0.52705 0.53725 0.54752 0.55591 0.55955 0.56945 0.57827 0.58167 0.58656 0.59745 0.60762 0.62162 0.63697 0.64982 0.65627 0.66700 0.69255 0.69804 0.74823 0.75566 0.76449 0.78813 0.80797 0.82100 0.83524 0.85203 0.86034 0.87194 0.88062 0.89202 0.91283 0.91969 0.92749 0.93881 0.94589 0.95167 0.96217 0.97770 0.98206 0.98934 1.00148 1.02639 1.04262 1.04641 1.05888 1.06408 1.06742 1.07817 1.08738 1.10333 1.10541 1.11921 1.12772 1.13101 1.14200 1.14885 1.15159 1.15999 1.16635 1.18017 1.18204 1.19546 1.21438 1.22024 1.22844 1.24326 1.25934 1.26603 1.27101 1.27569 1.29025 1.31480 1.33741 1.34751 1.37465 1.39962 1.44649 1.46125 1.47802 1.49155 1.50675 1.56315 1.62856 1.68480 1.69022 1.81667 2.10827 22.40213 22.47149 22.54798 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0.48070 0.18235 -0.87713 0.74916 -0.04652 0.16391 -0.00767 0.34868 0.17453 0.16056 -0.24986 0.31348 0.25396 -0.04339 -0.13762 0.11992 0.41662 -0.00580 0.01757 0.03050 -0.11480 -0.21900 -0.19569 0.26519 -0.52564 -0.40800 0.32440 0.10612 -0.48159 0.11585 -0.58890 0.99897 -0.31199 0.07481 0.45189 0.28977 -0.03606 -0.15311 -0.04738 -0.33885 -0.45946 -0.55253 -0.25610 -0.06144 -0.58602 1.24569 0.44147 0.97941 -0.07821 -0.94656 0.28979 0.93524 -0.08890 1.55029 -0.50615 -0.08248 0.56794 -0.26524 -0.73343 0.06929 -0.18511 -0.08733 0.13956 0.13941 0.78575 0.31126 -0.07532 0.67857 0.36103 -0.29512 0.14884 0.54984 -0.17461 0.05157 0.59576 -0.14997 -0.01396 0.06112 -0.11605 0.31983 -0.10521 0.05138 -0.14080 -0.01856 -0.01106 -0.03848 -0.07977 0.01438 -0.07230 -0.04799 0.00191 -0.06245 -0.07118 0.03703 -0.02269 0.06559 -0.00782 0.02348 -0.00081 -0.02639 0.02399 -0.00275 -0.01948 0.02255 0.00276 -0.00602 1 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 3.3989 -0.2526 1.8206 3.8641 -156.3052 -135.0331 -145.9748 -0.1994 14.2957 0.4063 -10.5342 10.7379 -0.2038 -0.1994 14.2957 0.4063 190.2102 4.1584 4.2904 -20.4835 1.0114 -20.9521 8.7872 -1.0254 -4.1839 -13.4358 -7681.7045 -1737.9610 -1191.0481 -102.7924 494.7052 29.5919 8.3241 -33.9711 19.0240 -1443.7304 -1478.3591 -483.8228 -14.6961 -16.2791 12.9901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.21120319999983 AuxInfo=1/0/N:23,17,20,16,13,11,12,10,15,19,18,21,14,6,4,7,22,5,9,8,1,3,2/CRV:17.3,22.1/rA:54FOO1CCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s7;s2s5;s5;s7s10;s4;s6;s8;s9s12;s13s14;s5;s8;s14;s9;s18;s3s19s21;s21;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5248709 0.1534243 0.1446980 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= 283 283 283 283 283 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20100 NPrTT= 100257 LenC2= 18073 LenP2D= 57203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 283 283 283 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1029.12705771943 -1029.32906098598 -0.202003266548 -1029.60778065179 -0.278719665815 -1029.61069087074 -0.002910218947 -1029.67196776914 -0.061276898395 -1029.67391998045 -0.001952211314 -1029.67398258813 -0.000062607680 -1029.67399891165 -0.000016323522 -1029.67398868311 0.000010228541 -1029.67399019036 -0.000001507248 -1029.67398966105 0.000000529313 -1029.67399055318 -0.000000892133 -1029.67399058601 -0.000000032833 -1029.67399058665 -0.000000000637 -1029.67399058676 -0.000000000112 -1029.67399058677 -0.000000000011 -1029.67399059 16 1.025392181681e+03 -6.864004620562e+03 2.577754857554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854717. IVT= 277954 IEndB= 277954 NGot= 939524096 MDV= 24246112 LenX= 24246112 LenY= 24160407 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33723607e+00 -9.93767631e-02 7.16295201e-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 9 8 8 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 1 0.017004007 0.018652150 -0.061629209 0.009431217 -0.011219185 -0.023305570 -0.070923130 -0.001624662 0.031747000 0.001266233 -0.002119905 -0.006531252 -0.000272541 -0.000348084 0.014385850 0.000036723 0.001652751 0.006392553 -0.001242847 0.000646157 0.004875871 -0.018749984 -0.014500351 0.044858057 -0.001393325 0.003050099 0.002057649 0.004791994 -0.005118627 -0.002255930 -0.002814203 -0.006310702 -0.005116469 -0.003752057 0.008321212 0.002359653 0.002752127 0.004779481 -0.001796020 -0.002050091 0.002104440 -0.002158792 0.002339925 0.004838619 0.001808454 -0.001189924 0.009577389 -0.004533779 0.001217640 0.001391508 -0.005217144 -0.000334916 -0.006286814 -0.007829574 0.002589385 0.008922045 0.008060779 -0.007199873 -0.003806218 0.001285562 -0.012068696 -0.005833727 -0.005907519 0.051805650 -0.002635641 -0.024386526 0.006140885 -0.005043977 0.008304973 0.000579439 0.000052371 -0.003970164 -0.002390842 -0.001119441 0.005065454 0.007113228 0.007743448 -0.009507479 -0.001553665 0.000883946 0.003089475 -0.000097793 -0.001036486 -0.001590898 -0.003560415 0.000060443 0.002200734 0.002728854 -0.000552410 0.000986440 -0.001410069 0.002256998 0.001962549 -0.000941054 0.000684058 -0.002398127 -0.000072931 0.000128751 -0.000335513 0.000479910 -0.002212807 0.002205336 0.005698590 -0.004843550 0.002310351 0.000425668 -0.001198237 -0.001524338 0.000620890 -0.001396266 0.004644274 -0.002256299 -0.000160872 0.000794113 0.001066400 -0.001903242 0.000211798 0.002801983 0.005423803 -0.000451062 0.000051169 -0.001488826 0.000437724 -0.003219961 0.001599793 -0.002769354 -0.001876762 0.003209595 0.000543015 0.003095042 0.004907196 0.001960312 -0.000768955 -0.004209824 -0.001761317 0.000310205 -0.001830273 -0.001615119 -0.001231258 -0.004207174 -0.002413817 0.007418870 0.002810525 0.003488882 -0.004702948 0.001234511 0.004824523 0.006242830 0.006970605 0.004911066 0.012104652 -0.001969145 0.009176129 0.001508684 -0.004639478 -0.003552636 -0.002423492 -0.003632407 0.003579041 -0.003124169 -0.000653558 0.004029992 0.070923130 0.011024438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.69643652635 -1029.69644855575 -0.000012029401 -1029.69644834318 0.000000212572 -1029.69644872047 -0.000000377287 -1029.69644872643 -0.000000005963 -1029.69644873292 -0.000000006496 -1029.69644873328 -0.000000000360 -1029.69644873329 -0.000000000007 -1029.69644873 8 1.024387316281e+03 -6.803015435222e+03 2.547910625597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854717. IVT= 277954 IEndB= 277954 NGot= 939524096 MDV= 24246112 LenX= 24246112 LenY= 24160407 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -24.231721 -18.757801 -18.751613 -9.990380 -9.980536 -9.953831 -9.921732 -9.916951 -9.910808 -9.909823 -9.906251 -9.903409 -9.902199 -9.897528 -9.896231 -9.894878 -9.893706 -9.891434 -9.891015 -9.889859 -9.889443 -9.887570 -9.866617 -1.046864 -0.952823 -0.920595 -0.789487 -0.771362 -0.736445 -0.720854 -0.698493 -0.680558 -0.666800 -0.654790 -0.639544 -0.622227 -0.608446 -0.576080 -0.569912 -0.555577 -0.543692 -0.521585 -0.505971 -0.497066 -0.472569 -0.459520 -0.442730 -0.435173 -0.424797 -0.422575 -0.418994 -0.413022 -0.402228 -0.399128 -0.392575 -0.388812 -0.376861 -0.376135 -0.372539 -0.365528 -0.363405 -0.360146 -0.351723 -0.345219 -0.340352 -0.334354 -0.330955 -0.328482 -0.325430 -0.321647 -0.318169 -0.309259 -0.305387 -0.302577 -0.299293 -0.297435 -0.294495 -0.286890 -0.280668 -0.276708 -0.273639 -0.267258 -0.263473 -0.256917 -0.248413 -0.238113 -0.211442 -0.198240 -0.070776 0.024012 0.039325 0.053194 0.072000 0.075064 0.082248 0.087248 0.090825 0.095975 0.099544 0.105475 0.108757 0.112091 0.118432 0.121484 0.123408 0.132459 0.133483 0.134726 0.136349 0.139009 0.142011 0.148288 0.149776 0.151670 0.153637 0.155956 0.158226 0.165508 0.169776 0.174406 0.180603 0.186492 0.188206 0.192064 0.194937 0.196431 0.198875 0.204598 0.207696 0.212858 0.215767 0.221990 0.225167 0.229667 0.235493 0.237133 0.242580 0.246754 0.248343 0.257951 0.259510 0.264098 0.272540 0.280225 0.287650 0.290348 0.296385 0.306343 0.311194 0.316833 0.321190 0.330004 0.332483 0.344226 0.349489 0.354495 0.362587 0.365671 0.368545 0.374983 0.379848 0.386861 0.388625 0.392438 0.401670 0.411509 0.420917 0.423800 0.431220 0.437217 0.441770 0.445639 0.448740 0.461824 0.468283 0.471002 0.479871 0.482611 0.493919 0.502571 0.507984 0.516084 0.516686 0.523052 0.536038 0.541089 0.556432 0.561592 0.569584 0.574297 0.578782 0.592246 0.601822 0.612621 0.630007 0.633026 0.647287 0.664706 0.682040 0.695498 0.739124 0.751313 0.760983 0.778714 0.797323 0.806654 0.825707 0.835791 0.859322 0.866091 0.874395 0.886110 0.901321 0.916239 0.927987 0.931820 0.940918 0.942401 0.957161 0.972321 0.976467 0.983978 0.997794 1.024433 1.031951 1.040991 1.053424 1.058968 1.063307 1.074497 1.080580 1.088561 1.099976 1.107150 1.112517 1.119823 1.123419 1.134563 1.143946 1.159084 1.160209 1.169113 1.176419 1.196120 1.201561 1.217158 1.220094 1.225369 1.252601 1.257032 1.258003 1.264918 1.270391 1.300778 1.314230 1.328363 1.356948 1.371014 1.418412 1.442000 1.461464 1.489135 1.502731 1.548457 1.618736 1.673029 1.685712 1.814527 2.059472 22.396271 22.464674 22.537516 22.584224 22.593705 22.607422 22.613012 22.635029 22.639833 22.657976 22.662736 22.667535 22.679527 22.688564 22.703963 22.710889 22.722397 22.743644 22.758265 22.775685 41.542116 41.582559 53.069754 37.168180 29.116882 29.117464 15.956086 15.959795 15.960754 15.957329 15.957029 15.954883 15.956692 15.955398 15.958078 15.956783 15.956621 15.957078 15.956232 15.956854 15.956767 15.957536 15.956779 15.955338 15.956671 15.955569 3.641863 2.635306 2.487554 1.379728 1.404195 1.399410 1.376217 1.410218 1.551764 1.467169 1.488673 1.432189 1.404170 1.456885 1.399493 1.416949 1.372995 1.417373 1.413719 1.493032 1.350571 1.310743 1.463635 1.335950 1.233152 0.980904 1.126032 1.288211 1.275877 1.276253 1.259309 1.281210 1.270226 1.305657 1.294919 1.269501 1.172162 1.554869 1.200379 1.291717 1.263603 1.306978 1.277181 1.254049 1.439231 1.184686 1.519966 1.558385 1.435017 1.626890 1.364093 1.549270 1.454357 1.517539 1.809215 1.786942 1.644480 1.403553 1.463797 1.862099 1.588999 1.669479 1.567827 2.226015 2.289031 2.059461 2.331035 1.371090 1.119908 1.139424 1.144896 1.171007 1.109701 1.243728 1.144413 1.203316 1.279811 1.419726 1.090143 1.180094 1.150875 1.275966 1.105411 1.316781 1.183673 1.177308 1.200937 1.293437 1.425111 1.210751 1.576931 1.396407 1.358506 1.349018 1.260293 1.279456 1.396708 1.290015 1.234505 1.413812 1.427708 1.305646 1.556912 1.249312 1.320752 1.499715 1.217979 1.530844 1.274596 1.410271 1.318356 1.404817 1.478150 1.420406 1.432782 1.484764 1.501612 1.548770 1.490624 1.698769 1.635191 1.726218 1.381038 1.894276 1.483734 1.769800 1.689199 1.910060 1.818701 1.653749 1.650305 1.727993 2.130014 1.949742 2.071441 2.073013 2.090053 2.116964 2.020539 2.126893 2.121999 2.345193 2.377657 2.062978 2.475586 2.043870 2.347756 2.137099 2.032307 2.323651 2.273157 2.111869 2.159479 2.015037 1.941629 2.243518 2.282351 2.080229 1.996990 2.477752 2.157351 2.140475 2.130209 2.199151 2.100156 2.184612 2.142411 1.990104 1.995594 1.906910 1.999817 2.120925 2.082392 2.137825 2.094894 2.068774 2.094199 2.231425 2.280631 2.486830 2.041293 2.511095 2.252757 2.477099 2.334072 2.527075 2.801343 2.637864 2.921286 2.755406 2.940426 2.928486 2.653221 2.956563 3.007144 3.000716 2.963161 2.758641 3.024561 3.054279 2.883172 2.957967 2.984076 2.993929 2.872484 3.033167 2.963750 2.772043 2.869033 2.956363 2.836040 2.888185 2.816994 2.673706 2.770615 2.763516 2.852168 2.756996 2.811068 2.817976 2.906324 2.895783 2.966076 2.867440 2.831798 2.929091 2.796975 2.752977 2.901558 2.869215 2.868276 2.813107 2.992810 2.928900 2.912317 3.102577 3.038343 3.014030 3.055046 3.111459 3.204173 3.387194 3.518789 4.856946 5.150196 6.474130 57.423557 57.419235 57.415306 57.408369 57.409429 57.407864 57.412563 57.395625 57.405653 57.384762 57.395728 57.392205 57.388967 57.393193 57.387564 57.380622 57.397268 57.392692 57.401637 57.395180 105.843937 105.843721 135.431265 1.024387316281D+03 PT7290.900S 2018-01-22T07:01:26.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13090 0.86137 1.01696 0.92032 1.40698 1.39425 1.14892 0.48544 0.48409 0.34487 1.13227 0.85948 0.93874 0.91370 0.99471 1.32675 1.14925 0.21836 0.51923 0.40851 1.13245 0.85921 0.97574 0.83330 1.07861 1.30945 1.01730 0.21158 0.40832 0.32130 1.17433 0.81390 0.71633 0.61832 0.87791 0.86396 0.87612 0.06796 0.08048 0.09176 1.17435 0.81384 0.72039 0.52321 0.85403 0.86715 0.86144 -0.09441 -0.03959 -0.10584 1.17428 0.81391 0.71690 0.60640 0.86984 0.86096 0.90002 0.03161 0.02626 0.09908 1.17430 0.81389 0.71804 0.60170 0.85769 0.87714 0.89223 0.02318 0.06066 0.11788 1.17448 0.81372 0.75012 0.51933 0.91375 0.90178 0.67593 -0.00767 -0.05701 -0.00917 1.17449 0.81377 0.74353 0.49590 0.79901 0.87828 0.82438 0.01263 0.00371 0.02266 1.17426 0.81408 0.71871 0.67478 0.87059 0.89057 0.91112 0.12527 0.15356 0.21973 1.17424 0.81409 0.71586 0.67023 0.87684 0.88963 0.90662 0.12004 0.17782 0.18760 1.17426 0.81416 0.72063 0.64333 0.85529 0.89590 0.92190 0.09081 0.16034 0.30246 1.17425 0.81414 0.71926 0.65868 0.88120 0.90168 0.89163 0.11031 0.21621 0.17290 1.17430 0.81402 0.71896 0.62022 0.88817 0.86850 0.87104 0.09765 0.02130 0.07067 1.17428 0.81410 0.72150 0.63952 0.88945 0.85639 0.92345 0.18773 0.07942 0.20716 1.17426 0.81414 0.71906 0.66529 0.87412 0.88142 0.91581 0.09213 0.13849 0.20243 1.17418 0.81420 0.72135 0.72790 0.93225 0.92840 0.87334 0.21905 0.27453 0.16837 1.17424 0.81408 0.71719 0.69699 0.89773 0.89944 0.88533 0.18395 0.17850 0.15123 1.17422 0.81408 0.72268 0.65443 0.91901 0.89431 0.88808 0.22963 0.18426 0.13819 1.17421 0.81420 0.72630 0.70560 0.92108 0.91153 0.90181 0.26780 0.21341 0.19971 1.17427 0.81408 0.72196 0.59822 0.90440 0.87770 0.86222 0.09094 0.08958 0.02162 1.17461 0.81373 0.79377 0.35327 0.84642 0.90322 0.72175 0.05874 0.07963 0.12927 1.17421 0.81427 0.72475 0.70041 0.90647 0.90990 0.90853 0.18218 0.21424 0.20421 0.51557 0.26790 0.51322 0.21384 0.51440 0.29264 0.51857 0.26658 0.51468 0.26105 0.51277 0.23936 0.51764 0.28574 0.51908 0.26313 0.51712 0.25205 0.51620 0.25545 0.51779 0.26872 0.51019 0.24858 0.51235 0.25871 0.51888 0.27180 0.51458 0.28070 0.51249 0.25137 0.51736 0.25349 0.50847 0.22909 0.51884 0.26330 0.51257 0.26554 0.51019 0.24343 0.50753 0.23935 0.50891 0.24434 0.51279 0.24062 0.51564 0.26489 0.51486 0.25828 0.50674 0.24800 0.49746 0.17054 0.51343 0.25663 0.51734 0.26798 0.51310 0.24328 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 F O O 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 H -0.194094 -0.460987 -0.147259 -0.181058 0.425422 -0.099266 -0.136711 0.324745 0.231648 -0.552665 -0.532976 -0.579080 -0.540261 -0.144836 -0.493007 -0.477140 -0.833568 -0.598688 -0.618894 -0.835646 -0.154993 0.125594 -0.739169 0.216532 0.272944 0.192961 0.214851 0.224273 0.247879 0.196617 0.217789 0.230836 0.228352 0.213485 0.241231 0.228941 0.209321 0.204720 0.236135 0.229153 0.262439 0.217861 0.221896 0.246379 0.253116 0.246756 0.246587 0.219470 0.226853 0.245270 0.332003 0.229936 0.214681 0.243625 0.00000 -9.95383 -9.92173 -9.91695 -9.91081 -9.90982 -9.90625 -9.90341 -9.90220 -9.89753 -9.89623 -9.89488 -9.89371 -9.89143 -9.89102 -9.88986 -9.88944 -9.88757 -9.86662 -1.04686 -0.95282 -0.92060 -0.78949 -0.77136 -0.73644 -0.72085 -0.69849 -0.68056 -0.66680 -0.65479 -0.63954 -0.62223 -0.60845 -0.57608 -0.56991 -0.55558 -0.54369 -0.52158 -0.50597 -0.49707 -0.47257 -0.45952 -0.44273 -0.43517 -0.42480 -0.42258 -0.41899 -0.41302 -0.40223 -0.39913 -0.39257 -0.38881 -0.37686 -0.37613 -0.37254 -0.36553 -0.36341 -0.36015 -0.35172 -0.34522 -0.34035 -0.33435 -0.33095 -0.32848 -0.32543 -0.32165 -0.31817 -0.30926 -0.30539 -0.30258 -0.29929 -0.29744 -0.29449 -0.28689 -0.28067 -0.27671 -0.27364 -0.26726 -0.26347 -0.25692 -0.24841 -0.23811 -0.21144 -0.19824 -0.07078 0.02401 0.03933 0.05319 0.07200 0.07506 0.08225 0.08725 0.09083 0.09597 0.09954 0.10547 0.10876 0.11209 0.11843 0.12148 0.12341 0.13246 0.13348 0.13473 0.13635 0.13901 0.14201 0.14829 0.14978 0.15167 0.15364 0.15596 0.15823 0.16551 0.16978 0.17441 0.18060 0.18649 0.18821 0.19206 0.19494 0.19643 0.19887 0.20460 0.20770 0.21286 0.21577 0.22199 0.22517 0.22967 0.23549 0.23713 0.24258 0.24675 0.24834 0.25795 0.25951 0.26410 0.27254 0.28022 0.28765 0.29035 0.29639 0.30634 0.31119 0.31683 0.32119 0.33000 0.33248 0.34423 0.34949 0.35450 0.36259 0.36567 0.36855 0.37498 0.37985 0.38686 0.38863 0.39244 0.40167 0.41151 0.42092 0.42380 0.43122 0.43722 0.44177 0.44564 0.44874 0.46182 0.46828 0.47100 0.47987 0.48261 0.49392 0.50257 0.50798 0.51608 0.51669 0.52305 0.53604 0.54109 0.55643 0.56159 0.56958 0.57430 0.57878 0.59225 0.60182 0.61262 0.63001 0.63303 0.64729 0.66471 0.68204 0.69550 0.73912 0.75131 0.76098 0.77871 0.79732 0.80665 0.82571 0.83579 0.85932 0.86609 0.87440 0.88611 0.90132 0.91624 0.92799 0.93182 0.94092 0.94240 0.95716 0.97232 0.97647 0.98398 0.99779 1.02443 1.03195 1.04099 1.05342 1.05897 1.06331 1.07450 1.08058 1.08856 1.09998 1.10715 1.11252 1.11982 1.12342 1.13456 1.14395 1.15908 1.16021 1.16911 1.17642 1.19612 1.20156 1.21716 1.22009 1.22537 1.25260 1.25703 1.25800 1.26492 1.27039 1.30078 1.31423 1.32836 1.35695 1.37101 1.41841 1.44200 1.46146 1.48914 1.50273 1.54846 1.61874 1.67303 1.68571 1.81453 2.05947 22.39627 22.46467 22.53752 22.58422 22.59371 22.60742 22.61301 22.63503 22.63983 22.65798 22.66274 22.66753 22.67953 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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 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 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 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13099 0.86133 1.02017 0.93029 1.39181 1.37884 1.13809 0.49695 0.49918 0.39803 1.13236 0.85939 0.94447 0.92482 0.99596 1.29333 1.14598 0.24062 0.50887 0.41423 1.13255 0.85913 0.97879 0.85975 1.05416 1.28380 1.02630 0.23342 0.42000 0.34029 1.17433 0.81389 0.71543 0.62628 0.87246 0.86146 0.88221 0.05900 0.06975 0.09862 1.17437 0.81385 0.71935 0.53873 0.84989 0.86407 0.85658 -0.09093 -0.04028 -0.09893 1.17430 0.81391 0.71741 0.60724 0.86347 0.85506 0.90686 0.02385 0.02991 0.11240 1.17432 0.81392 0.71913 0.60511 0.85233 0.87510 0.89232 0.02804 0.06313 0.13126 1.17463 0.81364 0.75130 0.56616 0.90127 0.88963 0.64544 -0.00181 -0.06128 -0.00056 1.17456 0.81377 0.74063 0.52306 0.79498 0.85375 0.82367 0.03518 -0.00281 0.03815 1.17428 0.81409 0.71798 0.68596 0.86262 0.88882 0.90964 0.12816 0.15773 0.20761 1.17426 0.81411 0.71641 0.67452 0.86908 0.88326 0.91180 0.11535 0.16078 0.20532 1.17429 0.81418 0.72013 0.65133 0.84442 0.89049 0.92170 0.08962 0.16188 0.28950 1.17427 0.81414 0.71918 0.66100 0.87644 0.89984 0.88773 0.11097 0.20759 0.17307 1.17432 0.81401 0.71969 0.62249 0.88806 0.86618 0.86862 0.08676 0.01579 0.06652 1.17432 0.81413 0.72031 0.65131 0.88085 0.84622 0.92434 0.18119 0.07897 0.20825 1.17427 0.81415 0.71965 0.66958 0.86933 0.87657 0.91754 0.09486 0.13933 0.19583 1.17421 0.81423 0.71994 0.73549 0.92744 0.92417 0.86639 0.22463 0.26614 0.16704 1.17425 0.81409 0.71826 0.70108 0.88926 0.90453 0.88494 0.16234 0.19026 0.15312 1.17425 0.81410 0.72326 0.65823 0.91034 0.89312 0.88386 0.22307 0.18945 0.14027 1.17424 0.81423 0.72466 0.70925 0.91350 0.91505 0.88544 0.25817 0.23184 0.18560 1.17431 0.81408 0.72206 0.61147 0.90471 0.86919 0.85535 0.09081 0.06048 0.04445 1.17471 0.81376 0.79393 0.37971 0.83181 0.87794 0.71609 0.05085 0.08730 0.13780 1.17425 0.81431 0.72454 0.70799 0.91129 0.88919 0.90341 0.20265 0.20180 0.19749 0.51768 0.27345 0.51571 0.21152 0.51660 0.27589 0.51660 0.27844 0.51347 0.26005 0.51357 0.23627 0.51748 0.28631 0.51709 0.26695 0.51538 0.25564 0.51602 0.25488 0.51546 0.27641 0.51440 0.24789 0.51170 0.25358 0.51569 0.28721 0.51373 0.28423 0.51245 0.25167 0.51422 0.26154 0.50855 0.23596 0.51471 0.26300 0.51407 0.25079 0.51090 0.24618 0.50912 0.23533 0.50835 0.24716 0.51015 0.24298 0.51079 0.27889 0.51122 0.26313 0.51243 0.23851 0.49047 0.17954 0.50987 0.26517 0.51385 0.26850 0.50947 0.24682 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 F O O 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 H -0.245674 -0.460025 -0.188180 -0.173424 0.413300 -0.104417 -0.154670 0.321574 0.205068 -0.546887 -0.524891 -0.557543 -0.524234 -0.122453 -0.479894 -0.471109 -0.819698 -0.592127 -0.609951 -0.811968 -0.146905 0.136104 -0.726911 0.208874 0.272770 0.207510 0.204961 0.226479 0.250160 0.196208 0.215958 0.228982 0.229098 0.208131 0.237711 0.234720 0.197105 0.202038 0.235875 0.224245 0.255491 0.222281 0.235142 0.242928 0.255552 0.244491 0.246868 0.210314 0.225654 0.249065 0.329986 0.224965 0.217649 0.243702 0.00000 1.20314031e+00 -6.37744726e-02 8.13453087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0581 -0.1621 2.0676 3.6950 -158.0669 -135.2123 -146.4228 1.9496 15.1569 0.5428 -11.4996 11.3551 0.1445 1.9496 15.1569 0.5428 192.5260 5.4201 3.8135 -26.5919 6.3177 -21.0543 8.1278 -1.4163 -3.7202 -15.4585 -8183.5344 -1779.1836 -1177.2019 -118.4392 565.4708 -8.3116 -1.9107 -11.5552 13.8982 -1518.7466 -1531.3393 -485.8748 -28.2637 -8.7959 1.2014 0 -1029.6964487 7.977E-9 3.15E-5 -8.5496354,8.4422129,0.1074225,1.4494882,11.2687682,0.4035329 C01 [X(C20H31F1O2)] 1.2031403 -0.0637745 0.8134531 @ -0.000029481 -0.000032446 0.000100207 0.000022620 -0.000030392 -0.000030170 -0.000119609 -0.000016362 0.000059255 0.000004931 0.000011879 -0.000038385 -0.000005254 -0.000006154 0.000028447 0.000007778 -0.000013867 0.000017723 0.000000500 -0.000006133 0.000012182 0.000054304 0.000041603 -0.000169255 -0.000051325 0.000007477 0.000011290 0.000003084 0.000006605 0.000005960 0.000020634 -0.000012768 0.000007438 -0.000013134 -0.000001662 0.000062507 0.000010972 0.000000229 0.000001312 -0.000031875 -0.000000967 0.000073828 0.000040362 0.000033933 -0.000053161 0.000000677 0.000025388 -0.000019597 0.000038984 -0.000003752 -0.000007372 -0.000016289 -0.000026878 0.000002572 -0.000034047 0.000078921 -0.000058105 -0.000000065 -0.000046934 0.000011984 -0.000065107 0.000050222 -0.000015364 0.000179385 -0.000017383 -0.000043918 0.000016173 -0.000030849 0.000047606 -0.000002532 -0.000010146 0.000004362 0.000006182 -0.000007524 -0.000013431 0.000005767 0.000006374 0.000008905 -0.000013616 0.000003300 -0.000012608 -0.000003540 0.000009600 -0.000004117 -0.000007469 0.000012027 -0.000007214 0.000001826 -0.000004955 0.000001819 0.000012650 0.000001959 -0.000023859 -0.000004069 -0.000000822 -0.000017094 0.000000398 -0.000003972 -0.000000571 -0.000002821 -0.000001975 -0.000003350 -0.000000601 0.000003414 -0.000001702 -0.000014392 0.000008415 0.000020601 -0.000011632 -0.000012017 0.000011461 0.000004082 -0.000012062 0.000007009 0.000002422 -0.000003966 0.000011350 -0.000009411 -0.000004567 -0.000010477 -0.000019506 0.000010907 0.000014856 -0.000027020 0.000006996 -0.000004451 0.000008792 0.000003737 -0.000003603 0.000009205 -0.000003188 0.000012624 0.000005092 -0.000031456 0.000001491 0.000005057 -0.000022981 0.000026438 0.000016422 0.000015823 -0.000002856 0.000000954 0.000005108 -0.000009389 0.000007352 0.000005000 0.000000379 -0.000004719 0.000008407 0.000018944 0.000004247 0.000002171 -0.000001199 -0.000004333 -0.000001056 0.000002247 -0.000011036 0.000001548 -0.000018015 0.000012034 0.000006193 -0.000015536 291.21120319999983 AuxInfo=1/0/N:23,17,20,16,13,11,12,10,15,19,18,21,14,6,4,7,22,5,9,8,1,3,2/CRV:17.3,22.1/rA:54FOO1CCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s7;s2s5;s5;s7s10;s4;s6;s8;s9s12;s13s14;s5;s8;s14;s9;s18;s3s19s21;s21;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000240769 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H31FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.21120319999983 0 1 AuxInfo=1/0/N:23,17,20,16,13,11,12,10,15,19,18,21,14,6,4,7,22,5,9,8,1,3,2/CRV:17.3,22.1/rA:54FOO1CCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s7;s2s5;s5;s7s10;s4;s6;s8;s9s12;s13s14;s5;s8;s14;s9;s18;s3s19s21;s21;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13759.inp" -scrdir="/scratch/" chk=000240769-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 000240769 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 19 16 16 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 1 18.9984033 15.9949146 15.9949146 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 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000255 0.000055 0.028385 0.010506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.389207e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2201.0210259927 292 676 292 88 88 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 54 54 54 1.00e+00 60 F C20H31FO2 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 0 291.21120319999983 AuxInfo=1/0/N:23,17,20,16,13,11,12,10,15,19,18,21,14,6,4,7,22,5,9,8,1,3,2/CRV:17.3,22.1/rA:54FOO1CCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s7;s2s5;s5;s7s10;s4;s6;s8;s9s12;s13s14;s5;s8;s14;s9;s18;s3s19s21;s21;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5248709 0.1534243 0.1446980 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= 20100 NPrTT= 100257 LenC2= 18073 LenP2D= 57203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 283 283 283 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1029.16750130028 -1029.35930571017 -0.191804409883 -1029.58390663550 -0.224600925338 -1028.52012461048 1.063782025021 -1029.56453303162 -1.044408421134 -1029.69576404204 -0.131231010419 -1029.69597888505 -0.000214843017 -1029.69621824275 -0.000239357699 -1029.69622888060 -0.000010637845 -1029.69646305343 -0.000234172835 -1029.69646401312 -0.000000959691 -1029.69646361185 0.000000401270 -1029.69646450017 -0.000000888316 -1029.69646454403 -0.000000043863 -1029.69646454534 -0.000000001307 -1029.69646454544 -0.000000000103 -1029.69646454545 -0.000000000008 -1029.69646455 17 1.024387322062e+03 -6.803015397798e+03 2.547910585199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855209. IVT= 278446 IEndB= 278446 NGot= 939524096 MDV= 24245620 LenX= 24245620 LenY= 24159915 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927592370. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 2.17D+02 2.82D+00. AX will form 162 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 4.72D+01 1.54D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 4.44D-02 1.11D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 2.05D-05 2.78D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 72 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.27D-09 2.89D-06. 4 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.29D-13 3.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 724 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.176 -1.361 196.756 -2.583 -2.615 177.381 363.048 -1.346 322.540 -15.845 -0.573 330.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12102.500S 2018-01-22T07:52:12.000+01:00 -24.23172 -18.75780 -18.75161 -9.99037 -9.98053 -9.95383 -9.92172 -9.91695 -9.91080 -9.90983 -9.90624 -9.90341 -9.90220 -9.89754 -9.89623 -9.89488 -9.89371 -9.89144 -9.89102 -9.88986 -9.88944 -9.88757 -9.86661 -1.04686 -0.95282 -0.92060 -0.78949 -0.77136 -0.73644 -0.72086 -0.69849 -0.68056 -0.66680 -0.65479 -0.63955 -0.62223 -0.60845 -0.57608 -0.56991 -0.55558 -0.54369 -0.52159 -0.50597 -0.49707 -0.47257 -0.45952 -0.44273 -0.43517 -0.42480 -0.42258 -0.41899 -0.41302 -0.40223 -0.39913 -0.39258 -0.38881 -0.37686 -0.37613 -0.37254 -0.36553 -0.36341 -0.36015 -0.35172 -0.34522 -0.34035 -0.33436 -0.33096 -0.32848 -0.32543 -0.32165 -0.31817 -0.30926 -0.30539 -0.30258 -0.29929 -0.29743 -0.29449 -0.28689 -0.28067 -0.27671 -0.27364 -0.26726 -0.26347 -0.25692 -0.24841 -0.23811 -0.21144 -0.19824 -0.07077 0.02402 0.03932 0.05320 0.07200 0.07506 0.08225 0.08725 0.09083 0.09597 0.09955 0.10547 0.10876 0.11209 0.11843 0.12148 0.12341 0.13246 0.13348 0.13473 0.13635 0.13901 0.14201 0.14829 0.14978 0.15167 0.15364 0.15596 0.15823 0.16551 0.16978 0.17441 0.18060 0.18649 0.18821 0.19206 0.19494 0.19643 0.19888 0.20460 0.20770 0.21286 0.21576 0.22199 0.22517 0.22967 0.23549 0.23713 0.24258 0.24676 0.24834 0.25795 0.25951 0.26410 0.27254 0.28023 0.28765 0.29035 0.29638 0.30634 0.31119 0.31683 0.32119 0.33000 0.33249 0.34422 0.34949 0.35450 0.36258 0.36567 0.36854 0.37499 0.37985 0.38686 0.38864 0.39244 0.40168 0.41151 0.42091 0.42381 0.43121 0.43723 0.44177 0.44564 0.44874 0.46182 0.46828 0.47100 0.47987 0.48261 0.49392 0.50257 0.50798 0.51609 0.51669 0.52305 0.53604 0.54108 0.55643 0.56159 0.56958 0.57430 0.57878 0.59224 0.60182 0.61263 0.63000 0.63303 0.64729 0.66471 0.68206 0.69551 0.73913 0.75132 0.76099 0.77872 0.79733 0.80665 0.82571 0.83578 0.85932 0.86609 0.87439 0.88610 0.90132 0.91624 0.92800 0.93181 0.94092 0.94240 0.95716 0.97232 0.97647 0.98398 0.99779 1.02443 1.03195 1.04099 1.05342 1.05897 1.06332 1.07450 1.08058 1.08856 1.09997 1.10715 1.11251 1.11982 1.12342 1.13456 1.14395 1.15908 1.16021 1.16911 1.17642 1.19612 1.20156 1.21716 1.22009 1.22537 1.25260 1.25703 1.25800 1.26492 1.27039 1.30078 1.31423 1.32836 1.35695 1.37101 1.41841 1.44200 1.46146 1.48913 1.50274 1.54846 1.61874 1.67304 1.68571 1.81452 2.05947 22.39627 22.46468 22.53752 22.58422 22.59371 22.60742 22.61301 22.63503 22.63983 22.65798 22.66274 22.66753 22.67953 22.68856 22.70396 22.71089 22.72239 22.74364 22.75826 22.77568 41.54211 41.58256 53.06976 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 F O O 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 H -0.245678 -0.460040 -0.188172 -0.173460 0.413348 -0.104546 -0.155053 0.321879 0.205149 -0.546962 -0.524682 -0.557558 -0.524250 -0.122675 -0.479916 -0.470938 -0.819653 -0.592410 -0.609885 -0.812041 -0.146571 0.135972 -0.726971 0.208893 0.272820 0.207644 0.204972 0.226481 0.250148 0.196194 0.215971 0.228992 0.229105 0.208148 0.237728 0.234718 0.197107 0.202020 0.235842 0.224220 0.255479 0.222272 0.235166 0.242948 0.255548 0.244479 0.246882 0.210322 0.225671 0.249039 0.329984 0.224967 0.217651 0.243701 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F O O C C C C C C C C C C C C C C C C C C C C -0.245678 -0.130056 -0.188172 0.035433 0.413348 0.168274 0.052591 0.321879 0.205149 -0.115509 -0.078340 -0.112594 -0.086997 0.115054 -0.048092 -0.033075 -0.117682 -0.114297 -0.109857 -0.129166 0.102468 0.135972 -0.040653 0.00000 -1.20628338e+00 -8.56617302e-02 -8.07001535e-01 2.47176222e+02 -1.36108684e+00 1.96755730e+02 -2.58290549e+00 -2.61537813e+00 1.77380779e+02 -19.7232 -8.4612 -0.0009 -0.0007 -0.0003 7.7811 34.3537 48.3109 70.2534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1131 47.7519 70.2168 87.0083 102.8494 125.5998 151.2184 170.7966 180.4999 182.1773 215.5460 218.5961 228.2155 241.2377 258.5292 267.2544 275.9118 282.7921 289.5697 303.5271 322.8371 331.0038 343.9744 370.3080 374.1762 381.9354 388.5793 400.8979 428.6773 443.3126 463.6454 477.6895 501.0906 515.0873 536.7927 552.2989 560.6819 591.5712 611.1890 630.9705 679.5682 697.4709 731.7909 762.8396 788.0882 807.1794 830.9007 838.3001 847.1790 856.2454 891.3433 897.6140 907.3255 915.5396 919.5291 933.2884 946.8916 956.4427 971.7125 987.0413 991.0944 1001.5194 1004.1446 1018.9870 1033.3846 1042.9642 1057.7469 1064.9282 1070.6439 1085.6300 1094.0369 1112.8085 1126.6976 1129.4267 1136.7920 1142.8229 1144.4743 1164.2963 1176.1682 1181.1380 1195.0157 1198.3089 1218.5590 1223.4153 1234.2210 1239.0478 1246.5263 1254.5292 1260.4435 1263.6627 1270.9530 1290.5402 1292.5145 1298.6972 1301.8518 1313.9985 1317.6081 1319.8708 1325.7081 1329.1986 1336.0411 1339.7237 1345.6237 1350.1657 1355.3278 1367.7479 1369.3612 1386.7477 1387.9577 1396.8126 1442.3498 1459.2881 1464.3665 1466.2569 1467.4822 1471.4294 1472.3010 1472.5983 1476.3429 1478.6053 1481.6184 1482.6602 1488.8761 1495.7966 1626.1432 2918.3604 2941.9444 2955.0473 2965.8666 2970.1320 2972.0945 2982.1028 2986.6754 2989.5956 2990.5338 2993.4666 2994.7055 2999.2712 3001.3784 3004.5072 3016.0973 3027.0336 3027.8464 3043.3142 3044.4264 3051.5833 3055.5714 3066.1202 3067.3454 3068.1553 3081.5851 3087.6489 3089.4233 3089.5964 3102.9873 3555.3485 6.1910 3.7671 4.3517 3.3171 2.2555 3.3143 3.3016 1.9579 1.2998 2.9040 2.9621 1.6970 2.4161 2.9939 1.8431 2.7516 1.6211 2.4836 1.1235 2.7333 2.6418 2.5217 2.5487 3.2254 2.3739 3.2353 3.2368 4.1160 3.5748 2.7372 3.0819 3.0885 3.4632 3.0906 2.5334 2.9253 3.5344 2.7598 3.7474 3.1291 4.2747 2.7991 2.9285 2.9820 1.6118 2.3173 1.8922 2.1987 2.1350 2.2972 2.2085 2.0189 2.2082 2.4471 1.6792 1.8216 1.8085 2.6265 1.8608 2.7404 1.7551 2.0762 1.8152 1.9710 1.6815 1.8448 1.6548 1.6640 1.8950 2.4571 2.4093 2.6485 2.1561 1.8631 1.7318 2.3132 1.9493 1.8192 1.9778 1.6688 2.0603 1.5579 1.7245 1.6477 1.3703 1.6852 2.0765 1.5422 1.6159 1.3471 1.5123 1.3704 1.3805 1.3948 1.3673 1.3347 1.5082 1.4200 1.4527 1.3901 1.4976 1.4989 1.5518 1.5606 1.5268 1.4838 1.4536 1.2088 1.2256 1.1947 1.0831 1.0705 1.0828 1.0771 1.0581 1.0650 1.0635 1.0770 1.0692 1.0653 1.0733 1.0745 1.0758 1.0652 9.5835 1.0803 1.0788 1.0649 1.0595 1.0392 1.0721 1.0628 1.0361 1.0704 1.0618 1.0606 1.0777 1.0681 1.0497 1.0557 1.0803 1.0961 1.0987 1.1016 1.1018 1.1007 1.0965 1.0963 1.0973 1.1039 1.0994 1.0993 1.0980 1.0993 1.0993 1.0658 0.0042 0.0051 0.0126 0.0148 0.0141 0.0308 0.0445 0.0337 0.0250 0.0568 0.0811 0.0478 0.0741 0.1027 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