Gaussian 09 GINC-KIMIK2077 CBGUSER 000283076 EM64L-G09RevD.01 30-Mar-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 310.2408999999998 0 1 AuxInfo=1/0/N:25,20,23,24,17,18,16,21,22,11,15,12,13,9,19,8,10,7,5,14,6,4,3,2,1/E:(3,4)(5,6)(8,9)(12,13)/CRV:1.3,3.3,4.3,8.3,9.3,15.3,20.3,24.1/rA:54OO1NCCCCCCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s4;s5;s7s8;s5;s8;s6;s6;s2s3s6;s10;s11s15;s12;s13;s10;s17s18;s19;s19;s21;s22;s23s24;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s16;s1;s17;s17;s18;s18;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17481.inp" -scrdir="/scratch/" chk=000283076.chk nprocshared=4 mem=3GB #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 000283076 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 4 43 14 7 14 38 5 6 7 8 10 26 12 13 14 9 27 9 11 28 29 30 15 19 31 16 32 33 17 34 35 18 36 37 16 39 40 41 42 20 44 45 20 46 47 21 22 48 49 23 50 24 51 25 52 25 53 54 1.426 0.98 1.2131 1.4753 1.4037 1.0103 1.5525 1.5778 1.5815 1.5539 1.5424 1.1241 1.54 1.5449 1.5462 1.54 1.1156 1.5459 1.5355 1.1159 1.1015 1.1048 1.5425 1.517 1.1264 1.5317 1.1095 1.1045 1.534 1.1098 1.109 1.5343 1.1063 1.1105 1.5304 1.1056 1.1121 1.1062 1.1066 1.5334 1.1047 1.1131 1.5338 1.1119 1.1048 1.4024 1.4052 1.1061 1.1058 1.3976 1.0913 1.3968 1.0884 1.3978 1.0886 1.3986 1.0887 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 14 1 1 1 5 5 6 4 4 4 8 8 10 4 4 4 12 12 13 3 3 3 4 4 9 5 5 5 9 9 11 7 7 7 8 8 29 5 5 5 15 15 19 8 8 8 16 16 32 6 6 6 17 17 34 6 6 6 18 18 36 2 2 3 10 10 10 16 16 39 11 11 11 15 15 41 12 12 12 20 20 44 13 13 13 20 20 46 10 10 21 17 17 17 18 18 48 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 43 14 38 38 5 6 7 6 7 7 8 10 26 10 26 26 12 13 14 13 14 14 4 9 27 9 27 27 9 11 28 11 28 28 8 29 30 29 30 30 15 19 31 19 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 3 6 6 16 39 40 39 40 40 15 41 42 41 42 42 20 44 45 44 45 45 20 46 47 46 47 47 21 22 22 18 48 49 48 49 49 23 50 50 24 51 51 25 52 52 25 53 53 24 54 54 111.5912 114.3152 120.9934 123.2577 106.377 111.7937 109.4219 117.1182 105.4172 106.389 105.3243 113.8506 107.161 115.9411 106.3945 107.6282 112.9185 111.0411 104.2348 109.7146 110.233 108.5029 104.636 114.009 109.8658 107.0219 110.6394 110.4745 104.1939 113.4073 108.8206 111.1791 110.5273 108.6461 105.5978 111.6396 111.4736 112.0499 110.3444 105.8422 113.7002 111.748 106.2186 110.3908 106.2298 108.1677 110.8869 109.6463 110.0788 109.1001 110.4746 106.5509 112.5232 108.7522 110.1911 109.3395 109.5732 106.2602 112.3755 110.2646 108.3252 109.4691 109.4808 106.759 121.3048 129.4458 109.2067 113.0775 109.7021 107.7401 110.2425 109.221 106.6214 109.9064 110.0169 110.6831 109.8915 110.3581 105.916 111.2365 109.8085 109.4832 110.4523 109.3397 106.397 111.2251 109.6264 109.8287 109.216 110.4044 106.4192 122.1506 118.8074 119.0377 110.0998 109.9504 110.2801 109.9398 110.2702 106.2322 120.4376 119.8988 119.6633 120.4245 120.0367 119.5386 120.2601 119.8161 119.9237 120.2232 119.8455 119.9312 119.6167 120.2135 120.1697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 14 14 14 38 38 38 7 7 38 38 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 10 10 10 26 26 26 4 4 4 8 8 8 26 26 26 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 12 12 13 13 3 3 3 4 4 4 27 27 27 5 5 5 11 11 11 28 28 28 5 5 5 9 9 9 28 28 28 5 5 5 19 19 19 31 31 31 5 5 15 15 31 31 8 8 8 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 10 10 10 39 39 39 40 40 40 12 12 12 44 44 44 45 45 45 13 13 13 46 46 46 47 47 47 10 10 22 22 10 10 21 21 19 19 50 50 19 19 51 51 21 21 52 52 22 22 53 53 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 7 7 7 7 7 7 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 6 7 4 9 27 4 9 27 2 6 2 6 8 10 26 8 10 26 8 10 26 12 13 14 12 13 14 12 13 14 3 9 27 3 9 27 3 9 27 9 11 28 9 11 28 9 11 28 15 19 31 15 19 31 15 19 31 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 2 3 2 3 2 3 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 16 32 33 16 32 33 16 32 33 16 39 40 16 39 40 16 39 40 21 22 21 22 21 22 15 41 42 15 41 42 15 41 42 20 44 45 20 44 45 20 44 45 20 46 47 20 46 47 20 46 47 11 41 42 11 41 42 11 41 42 18 48 49 18 48 49 18 48 49 17 48 49 17 48 49 17 48 49 23 50 23 50 24 51 24 51 25 52 25 52 25 53 25 53 24 54 24 54 23 54 23 54 170.7069 -60.3034 57.2897 -0.9017 115.6838 -119.6993 -167.6659 -51.0805 73.5364 -174.4076 7.7562 -7.9822 174.1815 -93.2627 34.84 153.7261 140.9158 -90.9815 27.9045 22.8771 150.9798 -90.1341 -110.7903 12.9243 129.5643 12.2983 136.0128 -107.3471 129.8113 -106.4742 10.1659 -127.0096 111.6754 -8.7369 118.9513 -2.3637 -122.776 -6.0765 -127.3915 112.1962 -34.9128 86.1227 -152.8388 -161.7496 -40.7141 80.3244 78.6355 -160.329 -39.2905 -85.1043 149.1077 31.3558 37.3349 -88.4532 153.7949 156.2765 30.4884 -87.2635 178.1307 56.8391 -59.2589 53.6878 -67.6037 176.2982 -65.7423 172.9662 56.8681 -179.2169 58.357 -58.1353 -53.6912 -176.1173 67.3905 66.7941 -55.632 -172.1242 171.3968 -10.9974 49.9517 -132.4425 -70.2115 107.3943 -134.3616 103.628 -14.5139 -19.17 -141.1804 100.6777 101.3474 -20.663 -138.8049 33.3504 155.0963 -87.2379 -89.1601 32.5858 150.2515 150.0959 -88.1582 29.5076 52.168 -68.3701 174.723 169.1862 48.648 -68.2588 -68.9686 170.4932 53.5863 -46.3424 -169.8501 74.4562 80.1615 -43.3462 -159.0399 -162.7959 73.6964 -41.9973 45.1028 -135.6569 -82.4844 96.7559 161.6793 -19.0803 -60.9811 177.8845 61.1728 59.8806 -61.2538 -177.9655 176.6941 55.5597 -61.1521 -56.1952 -178.7723 64.7595 64.7606 -57.8165 -174.2847 -179.1525 58.2704 -58.1978 56.2089 -64.6788 178.7316 179.0836 58.1959 -58.3937 -64.2075 174.9048 58.3151 58.4154 179.6251 -63.9313 -178.3752 -57.1655 59.2781 -61.5387 59.671 176.1146 56.5463 177.8228 -65.3591 178.7515 -59.9721 56.846 -64.4926 56.7839 173.602 -56.6267 -177.9095 65.2846 64.5017 -56.7811 -173.587 -178.8165 59.9007 -56.9052 179.3684 -0.4301 0.1297 -179.6687 -179.3767 0.426 -0.1124 179.6903 -0.0347 -179.9784 179.7642 -0.1794 -0.0002 -179.9918 -179.8039 0.2045 -0.0791 179.9602 179.8645 -0.0963 0.0964 -179.9429 -179.9119 0.0488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 21736 NPrTT= 109423 LenC2= 19614 LenP2D= 61855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.77D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00193 0.00495 0.00547 0.00563 0.00631 0.00667 0.00736 0.00822 0.00978 0.01143 0.01448 0.01576 0.01822 0.02031 0.02040 0.02078 0.02094 0.02109 0.02112 0.02118 0.02120 0.02122 0.02260 0.02373 0.02442 0.03037 0.03460 0.03717 0.03834 0.04022 0.04036 0.04134 0.04177 0.04210 0.04384 0.04400 0.04575 0.04770 0.04798 0.04842 0.04868 0.04929 0.05070 0.05195 0.05326 0.05471 0.05478 0.05678 0.05712 0.05790 0.05965 0.06025 0.06257 0.06298 0.07015 0.07234 0.07442 0.07730 0.07818 0.07971 0.07993 0.08036 0.08100 0.08159 0.08283 0.08338 0.08404 0.08569 0.08741 0.09644 0.10049 0.11012 0.11482 0.11922 0.12207 0.12333 0.12946 0.14142 0.15295 0.15494 0.15878 0.15988 0.15992 0.16000 0.16003 0.16068 0.16233 0.16670 0.17991 0.18291 0.19592 0.20631 0.21730 0.21999 0.22022 0.23587 0.24066 0.25233 0.26039 0.26341 0.26510 0.26762 0.27177 0.27349 0.27572 0.27655 0.28076 0.28408 0.28648 0.28774 0.28887 0.29123 0.29193 0.29752 0.30401 0.31146 0.31570 0.31678 0.31966 0.32295 0.32433 0.32465 0.32509 0.32608 0.32671 0.32812 0.32903 0.32988 0.33010 0.33033 0.33052 0.33091 0.33135 0.33164 0.33177 0.33222 0.33366 0.33596 0.33826 0.34969 0.34986 0.35027 0.35163 0.35494 0.37718 0.41509 0.41910 0.42119 0.44872 0.45733 0.45844 0.45960 0.47221 0.51456 0.85415 RFO step: Lambda=-4.16060122D-08. 1 2 0.00071340 0.00000045 0.00000027 0.00000006 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 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 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 2.77349 1.87239 2.38903 2.78197 2.62075 1.93057 2.95139 3.00594 2.97571 2.96775 2.96079 2.09641 2.93264 2.96554 2.93670 2.93380 2.09713 2.95063 2.92769 2.09454 2.08840 2.08994 2.95693 2.90100 2.08732 2.91251 2.09289 2.09449 2.92787 2.09728 2.08919 2.92437 2.09782 2.09938 2.91149 2.09162 2.08922 2.09191 2.09610 2.92189 2.09293 2.08644 2.92045 2.09045 2.09287 2.68192 2.68586 2.09141 2.09962 2.67286 2.06969 2.66683 2.07481 2.66947 2.07171 2.67327 2.07150 2.07070 1.89923 2.01596 2.15314 2.11360 1.86758 1.98928 1.94631 2.03287 1.80331 1.81586 1.83956 2.01512 1.83148 2.02706 1.86036 1.87531 2.01983 1.91630 1.77351 1.89358 1.97643 1.87762 1.77788 1.98115 1.93345 1.87834 1.93965 1.94598 1.83900 1.99699 1.89815 1.94800 1.91540 1.86568 1.86740 1.93547 1.91783 1.92772 1.94606 1.87024 1.98053 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0.00055 0.00065 0.00056 0.00006 0.00006 0.00008 0.00001 0.00002 0.00003 0.00005 0.00005 0.00007 0.00006 0.00006 0.00007 0.00011 0.00011 0.00012 0.00008 0.00008 0.00009 -0.00006 -0.00008 -0.00005 -0.00020 -0.00023 -0.00020 -0.00007 -0.00010 -0.00007 -0.00027 -0.00026 -0.00027 -0.00027 -0.00026 -0.00027 -0.00023 -0.00022 -0.00023 -0.00004 -0.00002 0.00000 -0.00006 -0.00004 -0.00003 -0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00009 0.00005 0.00006 -0.00011 -0.00014 -0.00003 -0.00006 0.00009 0.00013 0.00001 0.00005 0.00000 0.00001 0.00004 0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00004 0.00003 0.00003 -0.00005 -0.00005 -0.00003 -0.00003 -0.00008 0.00005 0.00003 -0.00005 -0.00004 0.00003 0.00011 -0.00005 -0.00004 -0.00005 0.00011 -0.00006 -0.00002 0.00014 0.00012 -0.00003 0.00003 0.00011 0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00005 0.00000 -0.00003 0.00002 -0.00004 0.00003 0.00003 0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00009 0.00000 0.00015 0.00000 0.00004 -0.00007 0.00011 0.00000 -0.00001 0.00005 -0.00003 -0.00014 0.00005 0.00007 -0.00003 0.00002 -0.00008 -0.00002 0.00003 -0.00008 -0.00003 -0.00002 0.00003 0.00006 -0.00006 -0.00005 0.00003 -0.00003 0.00010 0.00000 0.00006 -0.00015 0.00000 0.00006 -0.00003 0.00007 0.00007 -0.00010 -0.00001 0.00001 0.00002 0.00001 -0.00004 0.00005 0.00000 0.00006 -0.00004 -0.00003 -0.00001 -0.00020 0.00008 0.00004 -0.00001 0.00011 0.00012 -0.00009 -0.00003 0.00011 -0.00008 -0.00008 0.00001 -0.00001 0.00004 0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00005 -0.00005 -0.00005 -0.00002 0.00003 0.00005 0.00003 -0.00005 -0.00009 0.00004 0.00004 0.00004 -0.00013 0.00014 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00005 0.00000 -0.00003 0.00003 0.00071 0.00071 0.00072 -0.00004 0.00004 0.00004 0.00032 0.00040 0.00040 -0.00007 0.00005 -0.00043 -0.00031 0.00014 0.00006 0.00008 0.00012 0.00004 0.00006 0.00014 0.00006 0.00008 0.00003 0.00018 0.00002 0.00003 0.00018 0.00002 0.00001 0.00016 0.00000 -0.00003 -0.00014 -0.00007 -0.00001 -0.00012 -0.00005 0.00001 -0.00010 -0.00003 -0.00012 -0.00017 -0.00017 -0.00004 -0.00009 -0.00009 0.00002 -0.00003 -0.00002 0.00005 0.00004 0.00004 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 0.00009 0.00000 0.00001 -0.00003 -0.00012 -0.00011 0.00013 0.00004 0.00006 -0.00010 0.00001 -0.00007 0.00007 0.00018 0.00011 -0.00002 0.00008 0.00001 0.00009 -0.00003 -0.00002 -0.00014 0.00003 -0.00009 -0.00006 0.00004 0.00004 0.00004 0.00014 0.00015 -0.00007 0.00004 0.00004 0.00007 -0.00004 0.00001 0.00016 0.00004 0.00009 0.00008 -0.00004 0.00001 0.00014 0.00015 0.00020 0.00012 0.00012 0.00018 0.00018 0.00019 0.00024 0.00029 0.00026 0.00029 0.00019 0.00015 0.00019 0.00028 0.00024 0.00028 0.00150 0.00135 0.00149 0.00133 0.00146 0.00130 0.00006 0.00009 0.00010 -0.00001 0.00002 0.00003 0.00001 0.00004 0.00005 -0.00002 0.00002 0.00002 0.00007 0.00010 0.00010 0.00004 0.00008 0.00008 -0.00012 -0.00015 -0.00011 -0.00035 -0.00039 -0.00035 -0.00021 -0.00024 -0.00020 -0.00031 -0.00033 -0.00032 -0.00032 -0.00035 -0.00033 -0.00027 -0.00029 -0.00028 0.00002 0.00004 0.00008 -0.00004 -0.00001 0.00002 0.00003 0.00005 0.00009 0.00005 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00012 0.00008 0.00006 -0.00020 -0.00025 -0.00004 -0.00010 0.00018 0.00022 0.00003 0.00007 0.00000 0.00002 0.00006 0.00007 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00003 0.00003 -0.00005 -0.00005 -0.00005 -0.00005 2.77341 1.87244 2.38906 2.78192 2.62070 1.93060 2.95151 3.00588 2.97567 2.96769 2.96090 2.09635 2.93262 2.96567 2.93682 2.93377 2.09716 2.95074 2.92774 2.09455 2.08838 2.08993 2.95692 2.90096 2.08729 2.91251 2.09289 2.09451 2.92787 2.09727 2.08922 2.92438 2.09782 2.09938 2.91146 2.09163 2.08922 2.09191 2.09610 2.92187 2.09294 2.08643 2.92048 2.09045 2.09289 2.68197 2.68585 2.09138 2.09964 2.67281 2.06972 2.66687 2.07483 2.66951 2.07171 2.67326 2.07150 2.07070 1.89926 2.01595 2.15316 2.11357 1.86757 1.98932 1.94631 2.03286 1.80331 1.81584 1.83947 2.01512 1.83163 2.02706 1.86039 1.87524 2.01994 1.91630 1.77351 1.89363 1.97640 1.87747 1.77793 1.98122 1.93342 1.87836 1.93956 1.94596 1.83903 1.99692 1.89812 1.94798 1.91543 1.86574 1.86734 1.93542 1.91786 1.92769 1.94616 1.87024 1.98059 1.98323 1.86958 1.92484 1.83691 1.85735 1.94478 1.90821 1.89838 1.89791 1.93798 1.87513 1.98368 1.87692 1.92727 1.89308 1.90912 1.86981 1.97008 1.93119 1.88193 1.91441 1.88032 1.88293 2.16966 2.23722 1.87594 1.97435 1.89481 1.88395 1.93220 1.89386 1.88195 1.90086 1.92547 1.92567 1.91770 1.92870 1.86546 1.94887 1.89892 1.90304 1.92245 1.90884 1.88034 1.93193 1.91676 1.90461 1.90822 1.92771 1.87371 2.16040 2.06800 2.05429 1.93148 1.92217 1.91381 1.92183 1.90647 1.86691 2.11384 2.09467 2.07466 2.12063 2.07720 2.08533 2.10131 2.08887 2.09301 2.09543 2.09263 2.09511 2.08087 2.10122 2.10109 3.03976 -0.97000 1.07964 0.26031 2.27428 -1.80396 -2.84757 -0.83360 1.37135 -3.08668 0.08171 0.02204 -3.09276 -1.46721 0.79447 2.85533 2.56740 -1.45412 0.60675 0.58896 2.85063 -1.37169 -1.48665 0.66388 2.64787 0.70173 2.85226 -1.44693 2.67304 -1.45962 0.52437 -2.63087 1.56422 -0.57099 1.65206 -0.43603 -2.57125 -0.47904 -2.56713 1.58084 -0.52702 1.61926 -2.57959 -2.78166 -0.63538 1.44895 1.41328 -2.72363 -0.63930 -1.56897 2.49660 0.45054 0.59761 -1.62000 2.61712 2.67780 0.46019 -1.58587 3.08609 0.99042 -1.04418 0.92370 -1.17197 3.07662 -1.15930 3.02821 0.99361 3.10846 0.95558 -1.09988 -0.95162 -3.10450 1.12322 1.19243 -0.96045 -3.01592 2.78835 -0.38140 0.61023 -2.55952 -1.48203 1.63141 -1.83725 2.34269 0.27826 0.11637 -1.98688 2.23187 2.24762 0.14438 -1.92006 0.25029 2.35846 -1.84720 -1.92697 0.18120 2.25872 2.29114 -1.88388 0.19365 0.87453 -1.22390 3.01655 2.96073 0.86231 -1.18043 -1.22789 2.95687 0.91414 -0.81877 -2.97071 1.27691 1.42906 -0.72288 -2.75845 -2.85749 1.27375 -0.76182 0.56045 -2.61583 -1.68595 1.42096 2.61361 -0.56266 -1.07786 3.09921 1.04196 1.02662 -1.07949 -3.13674 3.08619 0.98007 -1.07718 -0.95330 -3.07884 1.15795 1.13321 -0.99234 -3.03873 -3.11609 1.04155 -1.00484 1.00320 -1.10548 3.12821 -3.11783 1.05668 -0.99282 -1.07258 3.10193 1.05244 1.05971 -3.11260 -1.05826 -3.09231 -0.98144 1.07290 -1.03029 1.08059 3.13493 0.95591 3.08496 -1.14837 3.06782 -1.08632 0.96354 -1.15196 0.97708 3.02694 -0.98141 -3.11065 1.12724 1.13233 -0.99692 -3.04220 -3.09279 1.06115 -0.98414 3.10538 -0.04238 -0.00178 3.13364 -3.10695 0.04206 0.00209 -3.13209 -0.00094 3.13970 -3.13643 0.00421 0.00033 -3.13415 3.13448 0.00000 0.00339 3.13895 -3.13724 -0.00168 -0.00309 -3.13865 3.13138 -0.00418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.003848 0.000713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.519235e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 4 43 14 7 14 38 5 6 7 8 10 26 12 13 14 9 27 9 11 28 29 30 15 19 31 16 32 33 17 34 35 18 36 37 16 39 40 41 42 20 44 45 20 46 47 21 22 48 49 23 50 24 51 25 52 25 53 54 1.4677 0.9908 1.2642 1.4722 1.3868 1.0216 1.5618 1.5907 1.5747 1.5705 1.5668 1.1094 1.5519 1.5693 1.554 1.5525 1.1098 1.5614 1.5493 1.1084 1.1051 1.1059 1.5647 1.5351 1.1046 1.5412 1.1075 1.1084 1.5494 1.1098 1.1055 1.5475 1.1101 1.1109 1.5407 1.1068 1.1056 1.107 1.1092 1.5462 1.1075 1.1041 1.5454 1.1062 1.1075 1.4192 1.4213 1.1067 1.1111 1.4144 1.0952 1.4112 1.0979 1.4126 1.0963 1.4146 1.0962 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 7 14 1 1 1 5 5 6 4 4 4 8 8 10 4 4 4 12 12 13 3 3 3 4 4 9 5 5 5 9 9 11 7 7 7 8 8 29 5 5 5 15 15 19 8 8 8 16 16 32 6 6 6 17 17 34 6 6 6 18 18 36 2 2 3 10 10 10 16 16 39 11 11 11 15 15 41 12 12 12 20 20 44 13 13 13 20 20 46 10 10 21 17 17 17 18 18 48 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 43 14 38 38 5 6 7 6 7 7 8 10 26 10 26 26 12 13 14 13 14 14 4 9 27 9 27 27 9 11 28 11 28 28 8 29 30 29 30 30 15 19 31 19 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 3 6 6 16 39 40 39 40 40 15 41 42 41 42 42 20 44 45 44 45 45 20 46 47 46 47 47 21 22 22 18 48 49 48 49 49 23 50 50 24 51 51 25 52 52 25 53 53 24 54 54 108.8177 115.5058 123.3657 121.1005 107.0045 113.9774 111.5151 116.4748 103.3222 104.041 105.3993 115.4577 104.936 116.142 106.5905 107.4472 115.7279 109.7957 101.6148 108.4943 113.2413 107.5795 101.8649 113.5115 110.7783 107.6209 111.1336 111.4967 105.3668 114.4193 108.7559 111.6123 109.7441 106.8955 106.9941 110.8943 109.8834 110.4502 111.5011 107.1568 113.4759 113.6395 107.1188 110.282 105.2488 106.4144 111.4233 109.3381 108.7697 108.7419 111.0372 107.4364 113.6589 107.5364 110.4246 108.4619 109.3867 107.1339 112.8777 110.6606 107.8218 109.6852 107.7351 107.8774 124.3058 128.1884 107.4853 113.1156 108.5692 107.9471 110.7061 108.5106 107.8251 108.909 110.3224 110.3339 109.8781 110.5049 106.882 111.6596 108.8033 109.039 110.1498 109.3665 107.7326 110.6901 109.8249 109.1313 109.3307 110.4475 107.3538 123.789 118.4795 117.7034 110.6651 110.1307 109.6557 110.1126 109.2343 106.9643 121.1137 120.0174 118.868 121.5023 119.0158 119.4806 120.3957 119.6824 119.9219 120.0598 119.9005 120.0384 119.2249 120.3926 120.3816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 14 14 14 38 38 38 7 7 38 38 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 10 10 10 26 26 26 4 4 4 8 8 8 26 26 26 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 12 12 13 13 3 3 3 4 4 4 27 27 27 5 5 5 11 11 11 28 28 28 5 5 5 9 9 9 28 28 28 5 5 5 19 19 19 31 31 31 5 5 15 15 31 31 8 8 8 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 10 10 10 39 39 39 40 40 40 12 12 12 44 44 44 45 45 45 13 13 13 46 46 46 47 47 47 10 10 22 22 10 10 21 21 19 19 50 50 19 19 51 51 21 21 52 52 22 22 53 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 4 7 7 7 7 7 7 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 6 7 4 9 27 4 9 27 2 6 2 6 8 10 26 8 10 26 8 10 26 12 13 14 12 13 14 12 13 14 3 9 27 3 9 27 3 9 27 9 11 28 9 11 28 9 11 28 15 19 31 15 19 31 15 19 31 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 2 3 2 3 2 3 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 16 32 33 16 32 33 16 32 33 16 39 40 16 39 40 16 39 40 21 22 21 22 21 22 15 41 42 15 41 42 15 41 42 20 44 45 20 44 45 20 44 45 20 46 47 20 46 47 20 46 47 11 41 42 11 41 42 11 41 42 18 48 49 18 48 49 18 48 49 17 48 49 17 48 49 17 48 49 23 50 23 50 24 51 24 51 25 52 25 52 25 53 25 53 24 54 24 54 23 54 23 174.1248 -55.6174 61.8179 14.9172 130.3044 -103.3614 -163.1721 -47.785 78.5493 -176.8494 4.6792 1.287 -177.1844 -84.0731 45.5158 163.5938 147.0943 -83.3169 34.7612 33.7366 163.3254 -78.5965 -85.1806 38.027 151.7108 40.2044 163.4121 -82.9041 153.153 -83.6394 30.0444 -150.7358 89.6314 -32.7115 94.657 -24.9758 -147.3187 -27.4473 -147.0802 90.5769 -30.1889 92.7869 -147.7902 -159.3749 -36.3991 83.0239 80.9734 -156.0508 -36.6278 -89.898 143.0426 25.8114 34.2457 -92.8138 149.9551 153.4324 26.3729 -90.8582 176.815 56.7471 -59.8276 52.926 -67.1419 176.2834 -66.4309 173.5013 56.9266 178.1076 54.7505 -63.0145 -54.5281 -177.8853 64.3497 68.3224 -55.0347 -172.7997 159.7558 -21.8508 34.965 -146.6416 -84.9159 93.4776 -105.263 134.2241 15.9406 6.6648 -113.8481 127.8685 128.783 8.2701 -110.0134 14.3367 135.1323 -105.8373 -110.4162 10.3794 129.4098 131.2683 -107.936 11.0943 50.0984 -70.1326 172.8241 169.6307 49.3997 -67.6436 -70.3632 169.4057 52.3624 -46.9287 -170.2238 73.1447 81.8685 -41.4266 -158.0582 -163.7382 72.9667 -43.6649 32.0253 -149.9529 -96.683 81.3388 149.6652 -32.3129 -61.76 177.5669 59.6944 58.8216 -61.8514 -179.7239 176.8246 56.1516 -61.7209 -54.6188 -176.4057 66.3449 64.9241 -56.8628 -174.1122 -178.5411 59.672 -57.5774 57.4858 -63.3305 179.2399 -178.6182 60.5655 -56.8641 -61.4424 177.7413 60.3117 60.7347 -178.3196 -60.6154 -177.1579 -56.2122 61.4919 -59.016 61.9297 179.6338 54.7688 176.7527 -65.8012 175.7755 -62.2407 55.2055 -66.0041 55.9798 173.426 -56.2334 -178.2279 64.5871 64.8759 -57.1186 -174.3035 -177.2106 60.7949 -56.3901 177.9365 -2.4143 -0.0996 179.5496 -178.0256 2.3969 0.1175 -179.4599 -0.0541 179.8904 -179.7072 0.2373 0.0184 -179.5738 179.5939 0.0018 0.1916 179.8461 -179.7528 -0.0983 -0.1737 -179.8282 179.4178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 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 0 310.2408999999998 AuxInfo=1/0/N:25,20,23,24,17,18,16,21,22,11,15,12,13,9,19,8,10,7,5,14,6,4,3,2,1/E:(3,4)(5,6)(8,9)(12,13)/CRV:1.3,3.3,4.3,8.3,9.3,15.3,20.3,24.1/rA:54OO1NCCCCCCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s4;s5;s7s8;s5;s8;s6;s6;s2s3s6;s10;s11s15;s12;s13;s10;s17s18;s19;s19;s21;s22;s23s24;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s16;s1;s17;s17;s18;s18;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3302321 0.1836504 0.1448812 -9.94185 -9.91622 -9.90237 -9.90033 -9.89945 -9.89748 -9.89730 -9.89729 -9.89713 -9.89625 -9.89588 -9.89394 -9.89306 -9.88804 -9.88269 -9.87988 -9.87962 -9.87791 -9.87521 -9.87218 -0.97077 -0.95557 -0.85158 -0.78591 -0.76717 -0.75973 -0.71827 -0.69981 -0.68468 -0.67336 -0.66840 -0.65348 -0.64084 -0.61759 -0.58207 -0.56435 -0.54947 -0.54472 -0.53522 -0.52777 -0.51892 -0.51094 -0.48707 -0.48267 -0.46570 -0.45512 -0.43725 -0.43080 -0.41846 -0.41662 -0.40603 -0.40231 -0.39480 -0.38640 -0.38324 -0.38076 -0.37449 -0.37040 -0.36866 -0.35631 -0.35185 -0.34561 -0.34237 -0.33296 -0.33059 -0.32304 -0.31967 -0.31675 -0.31076 -0.30992 -0.30677 -0.30067 -0.29350 -0.29109 -0.29002 -0.28360 -0.27122 -0.26541 -0.25759 -0.25505 -0.25196 -0.24582 -0.22264 -0.22228 -0.21243 -0.20974 -0.19371 -0.03126 -0.02711 -0.01335 0.03339 0.05444 0.06689 0.07471 0.08315 0.09041 0.09273 0.10123 0.10690 0.10971 0.11261 0.11858 0.12265 0.12677 0.12899 0.12938 0.13671 0.13847 0.13922 0.14083 0.14591 0.15452 0.15855 0.16411 0.16660 0.17251 0.17713 0.17814 0.18048 0.18568 0.18849 0.19126 0.19633 0.19924 0.20536 0.20849 0.20942 0.21078 0.22085 0.22354 0.22651 0.23001 0.23539 0.24065 0.24209 0.24805 0.25046 0.25718 0.26081 0.26405 0.27152 0.27796 0.28230 0.28699 0.29363 0.29570 0.30194 0.30501 0.31228 0.31913 0.32425 0.33404 0.33552 0.33774 0.34651 0.34976 0.35391 0.35827 0.36171 0.36668 0.37284 0.37883 0.38040 0.38972 0.39186 0.40087 0.40457 0.40681 0.41160 0.42008 0.42378 0.42867 0.43744 0.43796 0.44684 0.45032 0.45346 0.45668 0.45981 0.46726 0.47239 0.48612 0.49132 0.50182 0.50565 0.51125 0.51442 0.52112 0.52877 0.53471 0.54405 0.55342 0.55518 0.56463 0.56897 0.58337 0.58952 0.59300 0.60795 0.63066 0.63343 0.63932 0.64753 0.65817 0.66171 0.67345 0.68090 0.68794 0.70583 0.71714 0.73542 0.74542 0.77041 0.77349 0.78521 0.81479 0.83055 0.83283 0.85337 0.86248 0.87553 0.88205 0.89399 0.90233 0.91749 0.91791 0.93161 0.93722 0.94056 0.96128 0.96934 0.98722 0.98941 0.99232 1.00925 1.01787 1.02486 1.04200 1.04227 1.05724 1.07097 1.07652 1.10036 1.10675 1.11741 1.13706 1.13942 1.15233 1.15698 1.15930 1.17079 1.17877 1.18778 1.19636 1.20474 1.21913 1.22378 1.23735 1.25298 1.26634 1.27399 1.30863 1.33282 1.35563 1.36030 1.40610 1.41485 1.43985 1.45814 1.46999 1.50859 1.52705 1.56140 1.56463 1.58843 1.65404 1.78528 1.87624 22.35107 22.43993 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0.02300 -0.02415 0.00733 -0.03049 0.01843 -0.03313 -0.00218 -0.01717 0.05671 0.00610 -0.03503 0.01278 0.06109 -0.01152 -0.02337 -0.03567 0.04713 0.03957 0.03761 -0.00899 -0.04265 0.01245 -0.09399 -0.09728 -0.06573 0.00543 -0.00740 0.08740 -0.01041 -0.00189 -0.01623 -0.02820 -0.01418 -0.02625 0.06448 0.01915 0.03993 0.02380 0.07585 0.06209 0.03332 -0.10275 0.05757 0.00933 0.01341 0.03590 -0.04857 -0.05907 -0.04675 -0.07890 -0.01934 0.01625 0.03906 0.01288 -0.00230 -0.01764 0.01386 -0.01408 -0.02884 0.00333 0.00416 0.00188 0.00060 -0.00076 -0.00047 -0.00080 0.00103 -0.00436 0.01397 -0.00402 -0.01946 -0.01336 -0.01492 0.02882 0.01976 0.00371 0.00783 0.01086 -0.00879 -0.00255 0.00327 -0.02259 0.00267 -0.00075 0.00670 -0.04127 0.01639 0.00624 -0.02628 -0.01699 -0.00062 -0.01089 -0.00549 0.00278 -0.00855 -0.00642 0.01369 0.00611 -0.00310 -0.02587 0.01005 -0.01393 -0.01237 0.02620 -0.04515 0.03990 0.02038 0.05231 -0.02597 0.03336 -0.06456 -0.03996 -0.00170 -0.07191 0.03464 -0.06180 -0.09999 0.01511 -0.02496 -0.04335 0.00216 0.01506 0.00844 -0.01879 0.00817 -0.02587 0.02233 0.04948 0.02097 -0.01321 -0.02026 0.01672 -0.01086 0.00317 -0.00455 0.02079 0.03438 -0.00935 -0.03724 0.07052 0.03016 0.00511 0.03784 0.06138 0.01369 -0.07120 -0.00797 -0.02928 0.01047 -0.01851 0.01908 -0.01494 -0.02513 -0.03701 -0.03273 -0.00422 -0.02307 0.02158 -0.00384 0.02446 -0.00003 -0.00867 0.00596 -0.00829 0.00021 0.04117 0.02218 0.01619 -0.03765 -0.01349 0.00445 -0.00841 0.00312 -0.00333 -0.00533 0.01339 -0.11399 0.00130 0.04880 0.12903 0.01471 0.05869 -0.00424 -0.04741 0.04758 0.00922 0.01282 0.01698 0.01895 -0.02063 -0.03040 -0.01826 -0.00701 -0.00325 0.01702 -0.00737 0.01808 -0.01452 -0.01477 0.02901 0.00376 -0.04853 0.16273 -0.00792 0.07092 -0.06193 0.03218 -0.04880 0.00497 -0.06659 0.01052 -0.05210 -0.00739 -0.00011 0.04225 0.02240 -0.12753 -0.14783 0.04131 0.24111 0.11394 0.01203 -0.64897 0.14506 0.51161 -0.05156 -0.39055 0.44071 -0.06988 -0.03618 -0.05234 -0.44354 -0.09072 -0.40007 0.03265 0.15876 0.16214 -0.09474 0.15761 -0.45050 0.37673 -0.02409 -0.05278 0.05018 -0.33177 -0.27242 -0.02741 0.31302 0.15419 0.12258 0.31607 0.24640 0.08744 -0.00070 -0.00942 0.01922 -0.00446 0.00337 0.00057 0.00990 0.00132 0.00752 -0.00148 0.00169 -0.00437 -0.00328 -0.00045 -0.00098 -0.00001 0.00012 0.00017 0.00027 -0.00143 -0.00433 -0.00250 -0.00587 -0.01135 -0.00013 0.00073 0.00020 -0.00004 0.00005 0.00005 -0.00013 0.00040 0.00021 0.00004 -0.00095 -0.00030 0.00022 0.00246 0.00193 0.00040 0.00118 -0.00007 0.00155 -0.00037 -0.00063 0.00016 0.00006 0.00007 -0.00001 0.00003 -0.00004 0.00002 -0.00128 0.00099 -0.00126 -0.00690 0.00288 -0.00036 0.00040 -0.00039 0.00265 0.00039 0.00071 -0.00722 -0.00161 0.00325 -0.00115 -0.00735 -0.00106 0.00035 0.00319 -0.00241 -0.00498 -0.00418 -0.00503 -0.02791 0.00820 -0.05350 -0.04854 -0.03451 -0.00196 -0.00517 0.03494 -0.01142 0.01564 -0.01415 -0.02709 -0.01107 -0.03179 0.05914 0.01895 0.03626 0.01923 0.06791 0.05683 0.02923 -0.09796 0.05645 0.01334 0.01288 0.03292 -0.04569 -0.05849 -0.04459 -0.07436 -0.02001 0.01508 0.03488 0.01208 -0.00212 -0.02148 0.01543 -0.01812 -0.03138 0.00413 0.00279 0.00396 0.00157 0.00053 0.00092 -0.00284 0.00837 -0.01216 0.10875 -0.04950 -0.15421 -0.08422 -0.23437 0.38044 0.28031 -0.07302 0.12791 0.21398 -0.07355 -0.12395 0.04077 -0.37655 -0.04322 0.02335 0.13616 -0.64101 -0.10370 -0.04916 -0.07068 -0.19273 0.01937 -0.13254 0.16030 0.14172 -0.20041 -0.12322 0.31117 0.15317 -0.02187 -0.23424 0.01417 -0.09481 -0.09969 0.14678 -0.36895 0.32827 0.16604 0.39355 -0.22356 0.28024 -0.45974 -0.04444 -0.02514 -0.50596 0.06886 -0.49534 -0.54066 0.00818 -0.13429 0.03203 0.33648 0.06935 -0.12138 -0.34834 -0.41318 -0.61335 0.23981 -0.15844 0.09178 0.00860 -0.03311 0.23028 -0.22227 0.51827 -0.07806 1.08503 1.30084 0.12581 -1.56808 1.41352 0.40785 -0.23187 0.62576 0.49398 0.15222 -0.83554 -0.17321 -0.46067 0.16987 -0.33038 0.38350 -0.09982 -0.36726 -0.42442 -0.10775 0.21217 -0.20050 0.17520 -0.21201 0.16676 -0.04709 -0.67887 -0.10453 -0.25410 -0.14438 0.27393 0.46167 0.10359 -0.08272 -0.22738 0.20571 0.05602 -0.10774 0.52666 0.81050 0.41757 -2.16221 1.33027 2.28157 1.40008 0.03692 -0.14657 0.49247 -0.72208 0.56333 0.25555 0.20566 0.47666 0.22837 0.19024 -0.43319 0.06247 0.08903 0.26216 -0.19479 -0.10882 0.24877 -0.12922 0.16447 0.04905 -0.03792 0.15164 -0.70376 -0.01398 -0.11270 -0.04721 -0.08189 0.74496 -0.00994 0.09523 -0.04779 -0.19716 0.39444 0.19918 -0.39714 0.01768 0.59440 0.43347 0.11525 -0.73882 -0.14407 -0.01812 1.72125 -0.47081 -1.35239 -0.03265 1.09061 -1.07178 0.18467 0.20211 0.19074 1.29963 0.14417 1.50513 -0.34353 -0.68210 -0.78684 0.34379 -0.88762 1.94014 -1.36648 -0.04064 0.25049 -0.22801 0.94824 0.86277 -0.07092 -0.98734 -0.67197 -0.64546 -0.71837 -0.77436 -0.25842 -0.00499 -0.07423 -0.09102 0.02479 -0.03293 -0.00981 -0.10260 -0.01191 -0.06304 0.01742 -0.01280 0.03009 0.00005 0.00248 0.02337 0.00946 0.00234 -0.00450 -0.01106 0.03284 0.06923 0.05400 0.01616 0.02514 -0.00311 -0.00084 0.00513 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 -0.9141 -2.4625 0.8148 2.7502 -159.6444 -140.8126 -149.0489 -9.7826 12.1065 7.0644 -9.8091 9.0227 0.7864 -9.7826 12.1065 7.0644 -88.6571 12.2903 -32.2362 -7.3723 -4.0929 8.7391 -20.9600 -5.9240 -10.9829 7.1915 -6682.3432 -3198.3706 -1259.0933 -167.0671 406.2769 -103.5087 -62.5742 156.5051 -70.3440 -1484.4982 -1295.8851 -722.6381 -8.2494 7.0365 -56.1739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:25,20,23,24,17,18,16,21,22,11,15,12,13,9,19,8,10,7,5,14,6,4,3,2,1/E:(3,4)(5,6)(8,9)(12,13)/CRV:1.3,3.3,4.3,8.3,9.3,15.3,20.3,24.1/rA:54OO1NCCCCCCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s4;s5;s7s8;s5;s8;s6;s6;s2s3s6;s10;s11s15;s12;s13;s10;s17s18;s19;s19;s21;s22;s23s24;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s16;s1;s17;s17;s18;s18;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3131122 0.1820574 0.1455285 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= 296 297 298 298 299 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 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= 21736 NPrTT= 109423 LenC2= 19542 LenP2D= 61413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.69D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 302 302 302 303 303 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1058.99930268914 -1059.04454858237 -0.045245893228 -1059.39776405812 -0.353215475750 -1059.24373985068 0.154024207441 -1059.51956075534 -0.275820904663 -1059.53218754071 -0.012626785372 -1059.53348548700 -0.001297946290 -1059.53359059846 -0.000105111454 -1059.53360121744 -0.000010618986 -1059.53393031774 -0.000329100296 -1059.53394357508 -0.000013257340 -1059.53394204601 0.000001529073 -1059.53394388638 -0.000001840378 -1059.53394395198 -0.000000065595 -1059.53394395388 -0.000000001902 -1059.53394395426 -0.000000000374 -1059.53394395421 0.000000000042 -1059.53394395428 -0.000000000064 -1059.53394395 18 1.054974484035e+03 -7.273029278936e+03 2.755115941789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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. -3.59647571e-01 -9.68826128e-01 3.20581609e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010794334 -0.008422471 0.026447983 0.049310692 0.045653278 -0.036160246 -0.019159660 0.006090718 0.020700645 0.007901984 -0.004090243 -0.015170871 0.002976132 0.002178176 -0.014087841 -0.003901301 -0.003676046 -0.007653048 0.010280856 -0.000100102 -0.005633991 -0.002533746 -0.003347933 -0.006552636 -0.005601559 -0.003426217 -0.006619086 0.007673823 0.012243004 0.008205533 -0.000224194 -0.004049694 0.002161708 -0.003695118 0.006989209 -0.003249714 0.001110251 0.001239956 0.007476196 -0.036760016 -0.052045093 0.021113423 0.002650446 -0.004736849 0.013698311 -0.005558173 -0.005169978 0.004086396 0.001904666 0.006605495 -0.008941001 0.010479533 -0.000572168 -0.000931859 0.011683555 -0.002516068 0.007252471 0.004265016 0.005581795 -0.000684956 -0.001277938 -0.005959139 -0.005393211 0.000157528 0.001517515 0.002812190 -0.005190232 -0.002915574 -0.007605386 -0.002321738 0.009082992 0.005429564 -0.007463999 0.005959774 -0.003194767 -0.000349662 -0.009377466 0.008039324 -0.003020745 0.004075847 -0.000632262 0.004778290 -0.004629025 0.002767900 -0.001705894 -0.003264193 0.000697173 0.003245003 0.003891712 0.000197084 -0.009152641 -0.004792266 -0.005636260 -0.000760093 0.001023572 0.000018623 -0.000515135 -0.001162551 -0.002735766 0.001004240 0.000010442 -0.000484653 0.002650972 0.002242179 0.001177898 0.002840288 -0.001936431 0.000395621 0.000684422 0.000327156 -0.001682997 0.007476755 -0.000730309 -0.007586567 -0.001277334 0.002001413 -0.000560840 -0.004064020 0.000221016 -0.003561916 -0.000076517 -0.000193972 0.001151345 -0.000469293 -0.000190517 -0.001372983 0.007284325 -0.000767617 0.000688603 -0.002248149 0.001398276 0.000804185 -0.002716320 0.000441427 0.004882184 -0.002683713 0.001422176 0.002433269 0.000069633 -0.000479516 0.002482126 0.000809371 0.000348685 -0.000179877 -0.002384567 -0.000553369 0.002461491 -0.001303351 0.001013896 -0.001566700 0.004119625 0.000497881 0.004215523 -0.002998191 -0.001225243 -0.004217187 -0.000974547 0.004664033 0.002207151 -0.004175226 0.003608426 -0.001907297 0.052045093 0.009748386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.55149098593 -1059.55150866130 -0.000017675377 -1059.55150862844 0.000000032865 -1059.55150872136 -0.000000092922 -1059.55150874237 -0.000000021013 -1059.55150874628 -0.000000003904 -1059.55150874658 -0.000000000299 -1059.55150874651 0.000000000069 -1059.55150875 8 1.054018982675e+03 -7.224081919527e+03 2.731211352864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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 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 -18.770459 -18.729903 -14.024107 -9.993965 -9.967879 -9.948635 -9.922308 -9.907306 -9.904600 -9.904402 -9.902307 -9.901777 -9.901008 -9.900927 -9.900461 -9.899627 -9.897846 -9.897192 -9.887529 -9.886703 -9.882553 -9.882036 -9.880907 -9.879108 -9.874199 -0.947148 -0.938771 -0.859068 -0.777080 -0.760317 -0.754540 -0.714962 -0.698294 -0.682679 -0.668195 -0.666347 -0.650607 -0.644002 -0.617946 -0.581532 -0.562228 -0.548570 -0.542576 -0.531779 -0.525206 -0.518546 -0.511967 -0.484456 -0.476947 -0.465281 -0.451688 -0.442306 -0.431365 -0.416085 -0.412003 -0.403271 -0.400724 -0.391006 -0.385979 -0.384402 -0.380964 -0.373889 -0.368684 -0.365960 -0.353627 -0.351022 -0.339823 -0.337652 -0.327460 -0.326088 -0.323471 -0.317718 -0.316100 -0.311926 -0.310223 -0.306742 -0.299460 -0.296730 -0.292320 -0.286832 -0.283289 -0.271411 -0.268345 -0.261128 -0.256236 -0.255496 -0.247488 -0.226805 -0.219775 -0.213630 -0.209866 -0.192710 -0.033113 -0.030566 -0.022487 0.030111 0.057340 0.065251 0.077698 0.085304 0.087544 0.092238 0.098099 0.101518 0.103904 0.110282 0.116599 0.118770 0.121348 0.124489 0.126716 0.130643 0.136058 0.138088 0.140686 0.142751 0.148095 0.153829 0.158481 0.163531 0.168383 0.170985 0.174953 0.176771 0.179519 0.183805 0.187228 0.191681 0.195330 0.199705 0.203570 0.207444 0.213508 0.214908 0.216399 0.220515 0.225371 0.229106 0.232987 0.238198 0.240983 0.248729 0.252306 0.253830 0.261460 0.265874 0.272929 0.277378 0.279756 0.290386 0.295838 0.297471 0.302646 0.311331 0.313808 0.316983 0.326170 0.336507 0.340511 0.344865 0.350823 0.353691 0.360490 0.361954 0.364182 0.366057 0.371079 0.375721 0.378937 0.386458 0.390618 0.396448 0.400004 0.408354 0.412958 0.415548 0.419274 0.424673 0.434449 0.437654 0.440933 0.445893 0.449473 0.453582 0.458564 0.475145 0.477200 0.481564 0.490746 0.494462 0.499301 0.501471 0.510345 0.519659 0.525779 0.529946 0.538370 0.548189 0.550408 0.559685 0.569852 0.579740 0.581402 0.606017 0.610023 0.622165 0.631910 0.638446 0.649930 0.658986 0.670317 0.674446 0.683258 0.702796 0.728565 0.739254 0.745647 0.757960 0.776453 0.782701 0.810429 0.826164 0.831366 0.838041 0.852218 0.867253 0.881252 0.898221 0.901645 0.908574 0.913453 0.921827 0.940122 0.943152 0.962344 0.972992 0.981928 0.989995 0.999016 1.012592 1.015666 1.025040 1.033922 1.050486 1.057207 1.070236 1.081464 1.091079 1.117059 1.120135 1.134008 1.142479 1.151004 1.155953 1.165324 1.168587 1.175618 1.180496 1.192538 1.206883 1.211152 1.223483 1.236332 1.244812 1.262904 1.281061 1.294191 1.313978 1.318844 1.332834 1.371985 1.401559 1.409728 1.427639 1.459785 1.499489 1.532056 1.533646 1.552393 1.565873 1.633848 1.787765 1.859732 22.348396 22.442647 22.505215 22.543386 22.560891 22.565772 22.586087 22.620999 22.632956 22.634778 22.653649 22.663468 22.687179 22.687823 22.694071 22.705001 22.718670 22.722590 22.738983 22.764609 22.776499 22.796181 31.520166 41.583794 41.608198 29.116596 29.117110 22.044314 15.956299 15.958786 15.957691 15.956856 15.954955 15.956928 15.956314 15.957823 15.956326 15.955569 15.955628 15.956870 15.956225 15.954283 15.954558 15.956708 15.957718 15.957288 15.958442 15.957692 15.956928 15.957441 2.368169 2.542720 2.047634 1.434344 1.489983 1.343840 1.464400 1.440696 1.477213 1.591446 1.403993 1.540509 1.559302 1.491617 1.573309 1.452488 1.343409 1.424170 1.490257 1.418843 1.473238 1.452419 1.248194 1.218342 1.262813 1.154613 1.344012 1.223364 1.192943 1.034522 1.211207 1.190337 1.252852 1.166806 1.103217 1.221171 1.262042 1.241019 1.197523 1.282112 2.006876 1.221342 1.385629 1.243910 1.329393 1.218548 1.285283 1.304429 1.443806 1.570423 1.216329 1.412809 1.310467 1.344698 1.406730 1.307495 1.186567 1.470547 1.441354 1.340370 1.407743 1.460141 2.087977 1.149044 1.960757 1.233466 2.306919 1.364957 1.432322 2.102235 1.558331 1.320281 1.217465 1.274518 1.483679 1.196659 1.360105 1.239361 1.414947 1.208964 1.148162 1.236869 1.279766 1.186936 1.254804 1.263647 1.166856 1.369891 1.311934 1.167439 1.228340 1.444872 1.186875 1.442566 1.402479 1.228743 1.414130 1.533362 1.202530 1.357477 1.507410 1.270446 1.471153 1.315886 1.377376 1.328874 1.364008 1.382229 1.531454 1.320850 1.380468 1.407780 1.656598 1.515690 1.511767 1.280053 1.408469 1.378223 1.505498 1.402536 1.479114 1.530483 1.563691 1.721863 1.428264 1.372503 1.562326 1.468098 1.336431 1.517840 1.862838 1.755936 1.709984 1.947218 1.773435 1.807992 1.794229 1.757179 1.938592 1.508545 1.831351 1.636265 1.757601 1.892712 1.788434 2.096735 1.977803 1.910942 2.101013 1.969803 1.837042 1.836494 2.177307 2.227244 2.182058 2.267760 2.220832 2.372169 2.154058 2.390952 2.101287 2.083140 2.232662 2.307268 2.107866 2.195131 2.067584 2.152413 2.486896 2.009151 2.117576 2.433213 2.223908 2.192324 2.068529 2.105429 1.976236 2.017933 2.174348 2.153300 2.705993 1.955916 2.104911 2.621158 2.111458 1.935498 1.982356 2.180747 2.395996 2.347893 2.118310 2.232165 2.143394 2.188890 2.179764 2.374383 2.714864 2.567984 2.607945 2.587495 2.508132 2.743825 2.713419 2.768286 2.790043 2.812372 2.799614 2.920187 2.863340 2.987005 2.873351 2.910347 2.887659 2.937265 2.974006 2.978171 3.061920 3.012909 3.005451 3.020348 2.970562 2.998797 2.816930 2.790952 2.872167 2.664605 2.773985 2.786441 2.673173 2.695857 2.737708 2.763769 2.843656 2.786840 2.786567 2.819787 2.814248 2.911997 2.821999 2.953451 2.848025 2.892785 3.027724 2.762884 2.989643 3.014440 2.850863 3.058543 2.867468 2.910353 3.116140 3.059118 3.172811 3.439741 3.405335 3.566985 5.138117 5.225801 57.409414 57.415009 57.410990 57.414781 57.409986 57.411538 57.410496 57.406176 57.405664 57.409360 57.399175 57.400294 57.387480 57.377713 57.393381 57.379486 57.393841 57.398468 57.395830 57.398669 57.396808 57.383613 80.073490 105.842074 105.841193 1.054018982675D+03 PT18759.800S 2018-03-30T16:54:03.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 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 1.13223 0.85948 0.93449 0.93222 1.12641 1.29304 1.05992 0.31701 0.46720 0.31321 1.13240 0.85926 0.96738 0.83252 1.06095 1.23129 1.13255 0.29116 0.37635 0.33763 1.15919 0.83106 0.82463 0.72782 1.06724 0.98646 1.05261 0.31867 0.14596 0.28632 1.17446 0.81358 0.72975 0.61395 0.91453 0.86414 0.72991 0.12222 -0.01790 -0.05121 1.17429 0.81385 0.71437 0.67097 0.84428 0.89742 0.88848 0.01384 0.02101 0.10157 1.17428 0.81375 0.71339 0.58171 0.86099 0.88286 0.86489 -0.03841 -0.06387 -0.01588 1.17438 0.81398 0.72970 0.58472 0.82350 0.89520 0.86488 0.08015 0.10468 0.12221 1.17432 0.81394 0.71977 0.59625 0.88303 0.85825 0.87751 0.08981 -0.01707 0.09505 1.17428 0.81409 0.72231 0.66156 0.85476 0.92124 0.89680 0.09130 0.22725 0.19610 1.17426 0.81392 0.71527 0.69067 0.87602 0.89049 0.87465 0.05307 0.12765 0.02924 1.17427 0.81417 0.72261 0.63835 0.89729 0.88329 0.88926 0.15228 0.16160 0.13174 1.17426 0.81407 0.72036 0.66755 0.89410 0.85756 0.91941 0.13521 0.06081 0.22735 1.17427 0.81411 0.71983 0.65744 0.89295 0.89631 0.87666 0.14616 0.18083 0.16995 1.17455 0.81387 0.79183 0.25042 0.81808 0.83222 0.84523 0.13499 0.08514 0.15981 1.17427 0.81412 0.72146 0.65280 0.91903 0.86562 0.88190 0.17691 0.07885 0.17582 1.17426 0.81421 0.72085 0.64018 0.88881 0.88795 0.89488 0.14305 0.11843 0.12567 1.17424 0.81419 0.71751 0.65777 0.88986 0.88542 0.89818 0.12011 0.14105 0.14780 1.17426 0.81421 0.71987 0.64674 0.88687 0.85261 0.93040 0.15333 0.05989 0.18768 1.17439 0.81380 0.75609 0.39938 0.84836 0.88437 0.85985 -0.03297 -0.10681 -0.10289 1.17428 0.81426 0.72392 0.61746 0.89491 0.88357 0.88549 0.13974 0.13174 0.13846 1.17433 0.81394 0.75195 0.51915 0.86222 0.90640 0.87206 0.09820 0.18981 0.16435 1.17436 0.81398 0.75138 0.54755 0.86486 0.89033 0.87690 0.19825 0.12517 0.23942 1.17437 0.81406 0.75303 0.53006 0.86098 0.88819 0.87547 0.16718 0.03077 0.19010 1.17439 0.81409 0.75526 0.51276 0.85149 0.90297 0.86713 0.08387 0.17668 0.09209 1.17438 0.81414 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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 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 1.13233 0.85938 0.94084 0.93873 1.09541 1.30106 1.04721 0.30449 0.49678 0.33036 1.13250 0.85918 0.97118 0.85760 1.04155 1.16666 1.17377 0.36601 0.34373 0.34393 1.15918 0.83106 0.82378 0.72394 1.14635 0.97064 0.99271 0.44785 0.11249 0.17964 1.17454 0.81360 0.72704 0.64637 0.90473 0.85443 0.71968 0.08556 -0.03793 -0.00379 1.17432 0.81385 0.71272 0.70160 0.83768 0.88610 0.89304 0.04145 0.05015 0.09666 1.17434 0.81379 0.71243 0.60170 0.85668 0.87662 0.84901 -0.04057 -0.09369 -0.01864 1.17439 0.81396 0.72972 0.58248 0.89301 0.87171 0.81668 0.16595 0.06076 0.09491 1.17435 0.81397 0.72078 0.60331 0.87629 0.84526 0.88460 0.07688 -0.02387 0.08372 1.17430 0.81411 0.72227 0.66576 0.84475 0.90219 0.91369 0.08095 0.18813 0.23441 1.17429 0.81390 0.71428 0.70672 0.87170 0.88632 0.87075 0.04359 0.11018 0.02101 1.17430 0.81418 0.72318 0.65087 0.89171 0.88158 0.88550 0.14726 0.17039 0.14959 1.17427 0.81412 0.71965 0.67898 0.89977 0.84888 0.91711 0.15627 0.06103 0.20883 1.17430 0.81410 0.71761 0.67733 0.86446 0.89709 0.89044 0.10547 0.19692 0.18062 1.17458 0.81393 0.78798 0.27833 0.74340 0.83341 0.89390 0.17955 0.05833 0.15462 1.17430 0.81411 0.72191 0.66049 0.91133 0.86731 0.87561 0.17123 0.08221 0.17675 1.17428 0.81422 0.72119 0.64245 0.88406 0.87676 0.90120 0.13883 0.09875 0.13556 1.17427 0.81420 0.71840 0.65820 0.86157 0.87591 0.92651 0.07464 0.14002 0.19716 1.17428 0.81421 0.72064 0.65099 0.88156 0.84677 0.93098 0.14563 0.05293 0.20514 1.17443 0.81386 0.75554 0.42387 0.82950 0.85835 0.88173 0.01960 -0.05147 -0.18200 1.17431 0.81427 0.72333 0.62504 0.87974 0.87924 0.89317 0.11083 0.12285 0.17276 1.17437 0.81398 0.75065 0.55223 0.84608 0.87913 0.89235 0.14015 0.20702 0.13740 1.17438 0.81402 0.75035 0.55887 0.84747 0.86881 0.89838 0.17148 0.12527 0.23361 1.17441 0.81410 0.75349 0.53425 0.84073 0.86140 0.90171 0.14804 0.05601 0.16795 1.17442 0.81412 0.75462 0.52694 0.83733 0.87772 0.88868 0.12403 0.18187 0.05271 1.17441 0.81416 0.75417 0.53681 0.85013 0.87010 0.88435 0.19313 0.12022 0.04923 0.51601 0.25337 0.51810 0.22473 0.52095 0.27239 0.51473 0.25805 0.51393 0.26609 0.51880 0.25142 0.51301 0.26700 0.51640 0.27939 0.51426 0.29888 0.51553 0.25724 0.51613 0.26428 0.51195 0.28473 0.49094 0.20607 0.51593 0.27109 0.51228 0.25415 0.51473 0.28932 0.51447 0.28005 0.48781 0.17181 0.51500 0.29603 0.50927 0.22899 0.51173 0.24870 0.51488 0.29389 0.51534 0.27704 0.51384 0.30645 0.51972 0.25099 0.51686 0.25362 0.51662 0.26199 0.51655 0.26084 0.51610 0.25704 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.446585 -0.256106 -0.387650 0.115770 -0.207571 0.268325 -0.203570 -0.055276 -0.540561 -0.212735 -0.488551 -0.478898 -0.518323 0.081957 -0.455244 -0.387303 -0.440865 -0.423137 0.476578 -0.395537 -0.393364 -0.442643 -0.252095 -0.232433 -0.246705 0.230628 0.257178 0.206667 0.227216 0.219982 0.229777 0.219987 0.204213 0.186868 0.227235 0.219586 0.203321 0.302995 0.212987 0.233567 0.195954 0.205478 0.340385 0.188967 0.261744 0.239572 0.191231 0.207620 0.179715 0.229287 0.229516 0.221383 0.222604 0.226859 0.00000 1.18919159e-01 -1.20512454e+00 5.42118076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3023 -3.0631 1.3779 3.3724 -150.1430 -144.2828 -150.4177 -11.7498 10.9210 10.5154 -1.8619 3.9984 -2.1365 -11.7498 10.9210 10.5154 -10.9607 2.2532 -11.7411 -9.8874 -2.2166 8.3975 -24.2706 -17.4820 -2.0504 13.3219 -6474.6788 -3303.8987 -1355.3532 -221.8953 207.3654 -122.3964 13.8095 76.6384 42.5275 -1507.2446 -1277.2491 -768.9041 13.7976 -6.9308 -93.5969 0 -1059.5515087 7.945E-9 1.609E-5 -1.384243,2.9727053,-1.5884623,-8.7356698,8.1194771,7.8179385 C01 [X(C22H29N1O2)] 0.1189192 -1.2051245 0.5421181 @ -0.000025006 0.000005284 -0.000044645 0.000020427 0.000044676 -0.000016444 0.000014196 -0.000008910 0.000044138 0.000040651 -0.000034891 0.000041820 -0.000022322 0.000004237 -0.000045447 -0.000046128 0.000003870 0.000010635 -0.000029060 0.000032886 -0.000017512 0.000004075 0.000036801 0.000017325 0.000031859 -0.000026662 -0.000018218 -0.000016258 0.000006987 0.000024721 -0.000019660 0.000001607 0.000022564 0.000014190 0.000002425 0.000008602 0.000037819 -0.000009047 0.000032485 -0.000022631 -0.000072384 -0.000023198 -0.000004070 -0.000007416 0.000001663 -0.000000346 0.000002587 0.000013103 0.000013702 -0.000003839 -0.000006694 0.000002097 0.000012035 -0.000008943 0.000019149 0.000002006 0.000008583 0.000006050 0.000030385 -0.000019173 -0.000013849 0.000004092 0.000002223 -0.000010977 0.000002956 -0.000013959 0.000011953 -0.000016115 0.000001916 -0.000008679 0.000007045 -0.000007362 -0.000001473 0.000004785 0.000002352 -0.000011062 -0.000007638 0.000015848 0.000008475 -0.000001801 0.000012026 -0.000006463 0.000003398 0.000005343 0.000001447 0.000005078 0.000006257 0.000004250 -0.000008302 0.000008155 -0.000003653 -0.000006179 -0.000000099 0.000004695 0.000007619 0.000002041 0.000000618 -0.000004348 0.000003716 -0.000003140 0.000005454 -0.000010898 -0.000006112 0.000002112 -0.000010145 -0.000011529 -0.000004378 -0.000018659 0.000002716 0.000008166 -0.000003778 -0.000006298 -0.000001811 -0.000014448 -0.000000383 0.000008098 -0.000005271 0.000004732 0.000005390 0.000000115 0.000004826 0.000002365 0.000009561 0.000003856 0.000001378 0.000003115 0.000025304 0.000007902 0.000015443 -0.000005456 -0.000001802 -0.000000963 -0.000003926 -0.000009660 -0.000006446 -0.000006071 -0.000006313 -0.000001952 0.000002609 -0.000005921 0.000003858 -0.000004695 -0.000005498 -0.000006510 -0.000003227 -0.000001473 -0.000003712 0.000006387 -0.000012280 -0.000005668 0.000006920 0.000004344 0.000001659 -0.000002634 -0.000004071 -0.000001496 0.000004608 -0.000000010 -0.000001467 -0.000002501 -0.000005222 -0.000006157 310.2408999999998 AuxInfo=1/0/N:25,20,23,24,17,18,16,21,22,11,15,12,13,9,19,8,10,7,5,14,6,4,3,2,1/E:(3,4)(5,6)(8,9)(12,13)/CRV:1.3,3.3,4.3,8.3,9.3,15.3,20.3,24.1/rA:54OO1NCCCCCCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s4;s5;s7s8;s5;s8;s6;s6;s2s3s6;s10;s11s15;s12;s13;s10;s17s18;s19;s19;s21;s22;s23s24;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s16;s1;s17;s17;s18;s18;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000283076 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:25,20,23,24,17,18,16,21,22,11,15,12,13,9,19,8,10,7,5,14,6,4,3,2,1/E:(3,4)(5,6)(8,9)(12,13)/CRV:1.3,3.3,4.3,8.3,9.3,15.3,20.3,24.1/rA:54OO1NCCCCCCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s4;s5;s7s8;s5;s8;s6;s6;s2s3s6;s10;s11s15;s12;s13;s10;s17s18;s19;s19;s21;s22;s23s24;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s16;s1;s17;s17;s18;s18;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21102.inp" -scrdir="/scratch/" chk=000283076-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 000283076 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000383 0.000080 0.040235 0.010526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.048681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2379.3000179005 308 716 308 92 92 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 C22H29NO2 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 0 310.2408999999998 AuxInfo=1/0/N:25,20,23,24,17,18,16,21,22,11,15,12,13,9,19,8,10,7,5,14,6,4,3,2,1/E:(3,4)(5,6)(8,9)(12,13)/CRV:1.3,3.3,4.3,8.3,9.3,15.3,20.3,24.1/rA:54OO1NCCCCCCCCCCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s4;s5;s7s8;s5;s8;s6;s6;s2s3s6;s10;s11s15;s12;s13;s10;s17s18;s19;s19;s21;s22;s23s24;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s16;s1;s17;s17;s18;s18;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3131122 0.1820574 0.1455285 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= 21736 NPrTT= 109423 LenC2= 19542 LenP2D= 61413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.69D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 295 296 297 297 299 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.03230399666 -1059.01772551911 0.014578477550 -1059.37309400231 -0.355368483203 -1059.13102732554 0.242066676772 -1059.51320419060 -0.382176865056 -1059.54864848868 -0.035444298083 -1059.55084992530 -0.002201436625 -1059.55100658712 -0.000156661813 -1059.55103217492 -0.000025587807 -1059.55104008304 -0.000007908112 -1059.55146562060 -0.000425537566 -1059.55147643530 -0.000010814694 -1059.55147589596 0.000000539333 -1059.55147659015 -0.000000694189 -1059.55147660866 -0.000000018503 -1059.55147661127 -0.000000002612 -1059.55147661159 -0.000000000319 -1059.55147661155 0.000000000035 -1059.55147661155 -0.000000000002 -1059.55147661 19 1.054019133229e+03 -7.224081861929e+03 2.731211234188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 939524096 MDV= 939328447 LenX= 939328447 LenY= 939233142 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= 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= 939523244 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= 800000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 3.09D+02 7.02D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 9.49D+01 2.67D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 2.42D-01 3.29D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 8.15D-05 6.28D-04. 84 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.10D-08 9.66D-06. 4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.20D-12 8.23D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.20D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 739 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.503 11.611 246.211 -11.105 4.973 204.503 364.811 30.708 425.989 -27.958 6.989 408.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13276.600S 2018-03-30T17:49:37.000+02:00 -18.77046 -18.72991 -14.02411 -9.99397 -9.96788 -9.94864 -9.92230 -9.90731 -9.90459 -9.90440 -9.90230 -9.90178 -9.90101 -9.90093 -9.90045 -9.89963 -9.89784 -9.89720 -9.88752 -9.88670 -9.88255 -9.88203 -9.88092 -9.87911 -9.87419 -0.94715 -0.93878 -0.85907 -0.77708 -0.76032 -0.75453 -0.71496 -0.69829 -0.68268 -0.66819 -0.66635 -0.65061 -0.64400 -0.61795 -0.58153 -0.56223 -0.54857 -0.54258 -0.53178 -0.52520 -0.51855 -0.51197 -0.48446 -0.47695 -0.46528 -0.45169 -0.44230 -0.43136 -0.41608 -0.41201 -0.40327 -0.40073 -0.39101 -0.38598 -0.38440 -0.38097 -0.37389 -0.36868 -0.36596 -0.35363 -0.35102 -0.33982 -0.33765 -0.32746 -0.32609 -0.32347 -0.31772 -0.31610 -0.31193 -0.31022 -0.30674 -0.29946 -0.29673 -0.29232 -0.28683 -0.28329 -0.27141 -0.26835 -0.26113 -0.25624 -0.25550 -0.24749 -0.22681 -0.21978 -0.21363 -0.20986 -0.19271 -0.03311 -0.03057 -0.02249 0.03011 0.05734 0.06524 0.07770 0.08530 0.08755 0.09224 0.09810 0.10152 0.10391 0.11029 0.11660 0.11877 0.12135 0.12449 0.12671 0.13064 0.13606 0.13809 0.14069 0.14275 0.14810 0.15382 0.15848 0.16353 0.16838 0.17098 0.17495 0.17677 0.17952 0.18381 0.18723 0.19168 0.19533 0.19970 0.20357 0.20744 0.21351 0.21490 0.21640 0.22052 0.22537 0.22911 0.23299 0.23820 0.24098 0.24873 0.25231 0.25384 0.26146 0.26587 0.27293 0.27738 0.27975 0.29038 0.29583 0.29747 0.30265 0.31133 0.31381 0.31697 0.32617 0.33651 0.34051 0.34486 0.35082 0.35369 0.36049 0.36195 0.36417 0.36606 0.37107 0.37572 0.37894 0.38646 0.39062 0.39645 0.40000 0.40835 0.41295 0.41555 0.41927 0.42468 0.43446 0.43763 0.44093 0.44589 0.44947 0.45357 0.45859 0.47514 0.47719 0.48157 0.49074 0.49446 0.49931 0.50147 0.51035 0.51966 0.52577 0.52995 0.53836 0.54819 0.55041 0.55969 0.56985 0.57974 0.58139 0.60602 0.61002 0.62217 0.63191 0.63845 0.64993 0.65899 0.67031 0.67445 0.68325 0.70278 0.72857 0.73925 0.74562 0.75796 0.77643 0.78270 0.81043 0.82616 0.83136 0.83805 0.85224 0.86725 0.88124 0.89822 0.90164 0.90857 0.91343 0.92183 0.94011 0.94314 0.96234 0.97299 0.98192 0.99000 0.99902 1.01259 1.01567 1.02503 1.03393 1.05048 1.05720 1.07024 1.08146 1.09107 1.11706 1.12014 1.13402 1.14249 1.15101 1.15593 1.16532 1.16859 1.17563 1.18050 1.19254 1.20688 1.21115 1.22349 1.23633 1.24482 1.26290 1.28106 1.29419 1.31399 1.31884 1.33283 1.37200 1.40156 1.40974 1.42764 1.45979 1.49948 1.53206 1.53364 1.55238 1.56588 1.63385 1.78777 1.85972 22.34840 22.44265 22.50521 22.54339 22.56089 22.56577 22.58608 22.62100 22.63296 22.63478 22.65365 22.66347 22.68718 22.68783 22.69407 22.70500 22.71867 22.72259 22.73899 22.76461 22.77650 22.79618 31.52016 41.58379 41.60819 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.446533 -0.256056 -0.387635 0.115304 -0.206834 0.268632 -0.203573 -0.055342 -0.540603 -0.213108 -0.488316 -0.478839 -0.518295 0.081723 -0.454972 -0.387662 -0.440987 -0.423210 0.476605 -0.395489 -0.393344 -0.442698 -0.252102 -0.232378 -0.246702 0.230537 0.257203 0.206623 0.227234 0.219978 0.229789 0.219955 0.204197 0.186826 0.227210 0.219578 0.203289 0.302997 0.212976 0.233541 0.196005 0.205547 0.340365 0.188975 0.261769 0.239589 0.191228 0.207619 0.179705 0.229283 0.229556 0.221390 0.222591 0.226861 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.106169 -0.256056 -0.084638 0.115304 0.023703 0.268632 0.053629 0.151281 -0.093392 0.016680 -0.064164 -0.064802 -0.095427 0.081723 -0.008456 0.013890 0.009757 0.007607 0.476605 -0.008165 -0.164061 -0.213143 -0.030712 -0.009786 -0.019841 0.00000 6.96335221e-02 1.20002582e+00 -5.61983183e-01 2.43502542e+02 1.16105758e+01 2.46211086e+02 -1.11052054e+01 4.97260587e+00 2.04503236e+02 -6.8733 -0.0003 0.0004 0.0007 8.5985 16.1732 29.3233 39.3523 43.3570 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 28.9717 39.3294 42.9600 73.7908 104.2807 114.5433 125.2259 136.1403 150.6643 172.2755 194.0151 238.3629 240.9918 253.2476 263.2376 274.0772 279.1596 305.0003 312.7447 353.4522 361.0742 365.3661 387.2101 403.1883 420.0702 439.6841 455.0097 481.5764 499.8248 509.9222 522.1578 539.5296 569.6030 588.1358 616.1084 647.2012 658.3803 679.3041 705.1195 710.2963 713.5922 746.7292 757.5834 767.5754 790.8885 793.1709 818.5114 825.5500 848.5842 859.1469 862.3549 879.4903 903.9315 908.2071 918.4980 923.4891 934.7487 940.7386 949.4422 968.3314 971.9547 990.5448 990.8921 998.1485 1026.7335 1028.6253 1037.3686 1050.1719 1054.6270 1064.4174 1073.2093 1083.4676 1085.8042 1088.2215 1103.3217 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