Gaussian 09 GINC-KIMIK2077 CBGUSER 000197145 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:23,18,17,22,14,11,20,9,13,16,10,15,19,8,21,3,4,5,7,6,12,2,1/CRV:1.2,4.2,15.3,22.1/rA:53OO1CCCCCCCCCCCCCCCCCCC3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s6s9;s3;s1s6;s5;s8s11;s12s13;s7;s6;s7;s8;s16;s2s19s20;s12;s22;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12348.inp" -scrdir="/scratch/" chk=000197145.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 000197145 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 23 12 52 21 4 5 11 24 7 9 25 6 13 26 10 12 17 8 16 18 14 19 27 10 28 29 30 31 14 32 33 15 22 15 34 35 36 37 38 39 20 40 41 42 43 44 45 46 47 21 48 49 21 50 51 23 53 1.4446 0.9765 1.2115 1.5583 1.534 1.5387 1.1163 1.5644 1.5451 1.1189 1.5604 1.5387 1.1243 1.5344 1.5743 1.5348 1.5623 1.5534 1.536 1.5381 1.5367 1.1208 1.5378 1.1078 1.107 1.1099 1.1047 1.5323 1.1061 1.107 1.5601 1.4545 1.5458 1.101 1.1023 1.1064 1.1063 1.1012 1.1025 1.5293 1.108 1.1075 1.0967 1.0949 1.0958 1.0941 1.0965 1.0956 1.5118 1.1089 1.1097 1.5133 1.1102 1.11 1.2045 1.0334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 11 3 3 3 7 7 9 3 3 3 6 6 13 5 5 5 10 10 12 4 4 4 8 8 16 7 7 7 14 14 19 4 4 4 10 10 28 6 6 6 9 9 30 3 3 3 14 14 32 1 1 1 6 6 15 5 5 5 15 15 34 8 8 8 11 11 36 12 12 12 13 13 38 7 7 7 20 20 40 6 6 6 42 42 43 7 7 7 45 45 46 8 8 8 21 21 48 16 16 16 21 21 50 2 2 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 52 5 11 24 11 24 24 7 9 25 9 25 25 6 13 26 13 26 26 10 12 17 12 17 17 8 16 18 16 18 18 14 19 27 19 27 27 10 28 29 28 29 29 9 30 31 30 31 31 14 32 33 32 33 33 6 15 22 15 22 22 15 34 35 34 35 35 11 36 37 36 37 37 13 38 39 38 39 39 20 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 21 48 49 48 49 49 21 50 51 50 51 51 19 20 20 111.0479 107.5123 110.8386 108.9966 111.1812 109.7345 108.5511 110.799 111.5697 107.3359 112.1329 107.4764 107.2557 110.9309 119.4898 107.7171 104.0901 107.2039 106.7679 107.9446 100.1458 113.7532 115.4924 110.7461 108.4877 107.5611 109.1491 110.9711 107.2127 111.9237 109.8999 111.7551 111.8515 107.3422 110.517 107.7092 107.4281 113.618 109.7201 109.4154 109.2228 108.7274 105.8403 110.2015 109.5092 110.7208 110.7336 110.2124 105.3673 111.2927 109.7549 110.1783 109.7531 109.9801 105.732 105.0623 109.1915 108.6848 105.0696 115.722 112.705 104.3278 111.7079 111.5852 111.479 111.2141 106.6316 110.5669 109.9842 110.4184 109.7753 110.1936 105.796 106.796 111.4162 109.7892 111.2205 110.9155 106.7471 113.3339 109.5295 109.823 109.3072 108.9772 105.5763 111.0986 112.1312 111.1938 107.2468 107.4058 107.5321 111.8572 111.2965 111.3396 107.3891 107.4018 107.3205 111.9774 110.7411 110.2353 108.8714 109.5338 105.2534 112.8916 110.075 110.4465 109.4829 108.4223 105.2255 121.6265 121.5106 116.8245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A113 A114 A115 A116 12 22 12 22 22 23 22 23 23 53 23 53 44 44 44 44 -1 -1 -2 -2 180.5022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9036 180.6475 180.0147 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 52 52 52 5 5 5 11 11 11 24 24 24 4 4 4 11 11 11 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 9 9 9 25 25 25 3 3 3 7 7 7 25 25 25 3 3 3 13 13 13 26 26 26 3 3 3 6 6 6 26 26 26 5 5 5 12 12 12 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 12 12 12 4 4 4 16 16 16 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 8 8 8 16 16 16 7 7 7 19 19 19 27 27 27 7 7 7 14 14 14 27 27 27 4 4 4 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 1 1 1 6 6 6 22 22 22 5 5 5 34 34 34 35 35 35 7 7 7 40 40 40 41 41 41 8 8 48 48 49 49 16 16 50 50 51 51 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 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 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 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 6 15 22 7 9 25 7 9 25 7 9 25 6 13 26 6 13 26 6 13 26 14 32 33 14 32 33 14 32 33 8 16 18 8 16 18 8 16 18 10 28 29 10 28 29 10 28 29 10 12 17 10 12 17 10 12 17 15 34 35 15 34 35 15 34 35 9 30 31 9 30 31 9 30 31 1 15 22 1 15 22 1 15 22 42 43 44 42 43 44 42 43 44 14 19 27 14 19 27 14 19 27 20 40 41 20 40 41 20 40 41 45 46 47 45 46 47 45 46 47 11 36 37 11 36 37 11 36 37 21 48 49 21 48 49 21 48 49 6 30 31 6 30 31 6 30 31 8 36 37 8 36 37 8 36 37 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 21 50 51 21 50 51 21 50 51 2 20 2 20 2 20 2 19 2 19 2 19 175.2291 -72.5142 50.7947 179.3602 -54.9407 62.2885 57.6583 -176.6426 -59.4134 -61.7522 63.9469 -178.8239 62.3041 -176.6485 -54.7369 -176.2079 -55.1605 66.7511 -56.1088 64.9387 -173.1498 -55.8251 -177.519 66.4466 -175.3495 62.9567 -53.0778 63.8526 -57.8413 -173.8757 -57.9481 -173.9536 64.7834 176.669 60.6635 -60.5994 59.0372 -56.9683 -178.2312 52.2167 -70.3625 173.9296 177.1757 54.5965 -61.1114 -65.061 172.3598 56.6519 -64.7017 174.1309 58.6186 165.5514 44.384 -71.1283 52.6534 -68.5139 175.9737 -161.0125 78.4272 -40.8346 -36.6038 -157.1641 83.5741 76.6071 -43.9531 -163.215 57.8154 -64.2288 -179.9897 168.8879 46.8437 -68.9172 -67.3137 170.6421 54.8812 79.8803 -35.2708 -160.2591 -35.7192 -150.8702 84.1415 -160.6939 84.1551 -40.8332 -58.3402 61.6589 -177.9111 63.439 -176.5619 -56.1319 -168.8319 -48.8329 71.5971 58.8338 -176.6524 -59.053 176.1072 -59.3791 58.2204 -63.3088 61.2049 178.8044 173.6402 51.2916 -64.2216 57.4121 -64.9365 179.5504 -64.4478 173.2037 57.6905 -176.8079 -56.6773 63.0155 -56.637 63.4936 -176.8136 62.3715 -177.4979 -57.8051 -58.4796 -179.8769 63.7349 176.2648 54.8675 -61.5207 59.1872 -62.2101 -178.5983 53.821 -67.9005 176.0326 179.0219 57.3005 -58.7665 -63.727 174.5516 58.4846 -53.5664 67.7509 -176.0609 69.2865 -169.3962 -53.208 -175.6614 -54.3441 61.8441 55.95 177.4707 -66.3962 177.6449 -60.8344 55.2987 -66.4362 55.0846 171.2176 -98.3284 140.0358 21.9969 13.9235 -107.7123 134.2488 140.7846 19.1488 -98.8901 13.6878 135.4473 -105.9127 134.401 -103.8395 14.8005 -106.7389 15.0206 133.6605 -49.6188 -172.2867 71.9499 72.8532 -49.8147 -165.578 -172.2268 65.1053 -50.6581 137.0377 -45.185 -100.1737 77.6036 14.4265 -167.7962 -139.271 42.9489 -16.2731 165.9468 98.0233 -79.7568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 17565 LenP2D= 55898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.04D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00191 0.00291 0.00323 0.00471 0.00490 0.00518 0.00546 0.00593 0.00929 0.01083 0.01312 0.01432 0.01597 0.01810 0.02051 0.02333 0.02521 0.02589 0.02919 0.03277 0.03422 0.03582 0.03621 0.03786 0.03885 0.04016 0.04133 0.04202 0.04368 0.04431 0.04573 0.04654 0.04731 0.04773 0.04816 0.04831 0.04884 0.04952 0.05017 0.05171 0.05250 0.05279 0.05306 0.05343 0.05453 0.05524 0.05561 0.05597 0.05639 0.05758 0.05812 0.05892 0.06792 0.06900 0.06959 0.07082 0.07224 0.07264 0.07657 0.07873 0.07960 0.08031 0.08213 0.08261 0.08456 0.08505 0.08522 0.08971 0.09085 0.09188 0.09389 0.09842 0.09994 0.10746 0.11187 0.11806 0.11896 0.12652 0.13317 0.14096 0.14261 0.15016 0.15839 0.15989 0.16001 0.16010 0.16017 0.16053 0.16381 0.16559 0.17495 0.18072 0.18533 0.19658 0.20875 0.21235 0.21658 0.21981 0.24668 0.24999 0.25674 0.26325 0.26571 0.26998 0.27321 0.27591 0.27836 0.27981 0.28008 0.28258 0.28634 0.28763 0.28906 0.29025 0.29232 0.30188 0.30583 0.30793 0.31279 0.31537 0.31739 0.32006 0.32576 0.32607 0.32617 0.32699 0.32705 0.32825 0.32878 0.32911 0.32955 0.32980 0.33004 0.33016 0.33186 0.33293 0.33366 0.33497 0.33583 0.33701 0.34088 0.34165 0.34173 0.34326 0.34411 0.35040 0.36567 0.37829 0.42518 0.51795 0.89164 1.03643 RFO step: Lambda=-2.56994844D-07. 1 2 3 0.00112267 0.00000103 0.00000000 0.00000088 0.00000021 0.00000021 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 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 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 2.82188 1.87320 2.38308 2.96211 2.91455 2.92583 2.09952 2.98558 2.94266 2.10956 2.94838 2.92935 2.09909 2.91812 2.97639 2.93377 2.97068 2.94972 2.93656 2.91858 2.93729 2.10538 2.93562 2.09241 2.09057 2.08851 2.09401 2.91624 2.09260 2.09989 2.97647 2.78092 2.95895 2.08550 2.09188 2.09454 2.09603 2.08655 2.08807 2.93821 2.09684 2.08979 2.08345 2.08682 2.08764 2.08689 2.08551 2.08817 2.88252 2.09787 2.08813 2.88445 2.08659 2.09734 2.32954 2.03007 1.88522 1.89562 1.93941 1.90480 1.94061 1.90010 1.88269 1.96137 1.95161 1.84417 1.98835 1.84717 1.85866 1.97601 2.08003 1.86620 1.81621 1.84543 1.86481 1.90014 1.73751 1.97623 2.02184 1.92855 1.89434 1.87061 1.91314 1.94211 1.86985 1.95537 1.91087 1.96526 1.97033 1.84686 1.94477 1.86287 1.86464 1.98142 1.91752 1.91088 1.90950 1.88566 1.85431 1.93010 1.89741 1.93207 1.92064 1.91208 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0.00017 0.00013 0.00030 0.00037 0.00033 0.00024 0.00031 0.00028 0.00123 0.00138 0.00093 0.00116 0.00131 0.00086 0.00125 0.00140 0.00095 -0.00006 -0.00007 -0.00009 -0.00007 -0.00008 -0.00010 -0.00007 -0.00009 -0.00010 -0.00009 -0.00013 -0.00020 -0.00005 -0.00009 -0.00015 -0.00011 -0.00015 -0.00021 -0.00079 -0.00136 -0.00162 -0.00076 -0.00133 -0.00159 -0.00117 -0.00174 -0.00201 0.00123 0.00181 0.00215 0.00160 0.00218 0.00252 0.00165 0.00223 0.00257 -0.00074 -0.00051 -0.00090 -0.00073 -0.00050 -0.00089 -0.00067 -0.00044 -0.00082 -0.00287 -0.00208 -0.00313 -0.00234 -0.00248 -0.00169 0.00264 0.00185 0.00230 0.00151 0.00287 0.00208 2.82133 1.87320 2.38304 2.96205 2.91457 2.92577 2.09955 2.98574 2.94261 2.10960 2.94850 2.92920 2.09916 2.91811 2.97636 2.93370 2.97067 2.94966 2.93655 2.91858 2.93737 2.10544 2.93562 2.09239 2.09053 2.08851 2.09398 2.91629 2.09259 2.09988 2.97694 2.78102 2.95886 2.08544 2.09193 2.09450 2.09600 2.08641 2.08812 2.93832 2.09682 2.08979 2.08342 2.08678 2.08763 2.08692 2.08546 2.08814 2.88250 2.09783 2.08805 2.88445 2.08653 2.09731 2.32949 2.03000 1.88560 1.89563 1.93948 1.90486 1.94055 1.89999 1.88273 1.96152 1.95154 1.84405 1.98847 1.84713 1.85858 1.97615 2.07993 1.86624 1.81599 1.84542 1.86497 1.90016 1.73740 1.97639 2.02172 1.92880 1.89412 1.87068 1.91311 1.94236 1.86978 1.95529 1.91072 1.96530 1.97012 1.84694 1.94481 1.86292 1.86464 1.98140 1.91756 1.91086 1.90943 1.88574 1.85430 1.93021 1.89740 1.93201 1.92053 1.91214 1.87060 1.96125 1.91575 1.89795 1.92125 1.90343 1.86133 1.84860 1.91133 1.89896 1.80291 2.01758 1.97772 1.82104 1.95956 1.93048 1.95197 1.92928 1.87254 1.93475 1.90967 1.91831 1.91942 1.92279 1.85733 1.85355 1.93226 1.90041 1.95189 1.95518 1.87085 1.98970 1.89688 1.92371 1.89863 1.88736 1.86334 1.94350 1.96573 1.91872 1.87582 1.87977 1.87692 1.95299 1.95993 1.93193 1.86855 1.86861 1.87733 1.95333 1.91033 1.93381 1.89565 1.89706 1.87145 1.96514 1.94068 1.90585 1.89812 1.87984 1.87090 2.13592 2.13443 2.01278 3.18540 3.13058 3.15218 3.14080 3.03468 -1.31498 0.85528 3.10182 -0.91944 1.09551 0.96189 -3.05936 -1.04442 -1.11223 1.14969 -3.11855 1.01712 -3.12238 -1.00824 -3.12678 -0.98310 1.13105 -1.05508 1.08860 -3.08044 -0.92511 -3.06918 1.18384 -3.03888 1.10023 -0.92993 1.16227 -0.98181 -3.01197 -0.98226 -3.00585 1.16118 3.05820 1.03461 -1.08154 1.02218 -1.00141 -3.11756 0.91411 -1.23019 3.02287 -3.12129 1.01761 -1.01252 -1.09194 3.04696 1.01683 -1.05856 3.10171 1.09434 2.94079 0.81788 -1.18950 0.97909 -1.14383 3.13198 -2.79541 1.37055 -0.72053 -0.57456 -2.69178 1.50032 1.37299 -0.74423 -2.83531 0.97639 -1.13394 3.09899 2.91569 0.80535 -1.24490 -1.20467 2.96818 0.91792 1.26913 -0.73983 -2.91009 -0.76376 -2.77272 1.34020 -2.94451 1.32971 -0.84056 -1.09405 1.01463 3.10727 1.04301 -3.13150 -1.03886 -3.00562 -0.89694 1.19570 1.01125 -3.05107 -1.01761 3.06338 -0.99894 1.03452 -1.12416 1.09671 3.13017 2.99362 0.87288 -1.16353 0.96946 -1.15128 3.09549 -1.15444 3.00800 0.97159 -3.04791 -0.94592 1.15253 -0.95388 1.14811 -3.03662 1.11772 -3.06347 -0.96502 -1.01144 -3.13127 1.11839 3.03751 0.91768 -1.11585 1.00783 -1.11199 3.13766 0.94833 -1.15415 3.06878 -3.10321 1.07749 -0.98276 -1.07459 3.10611 1.04586 -0.94148 1.15505 -3.07575 1.20728 -2.97937 -0.92699 -3.06432 -0.96779 1.08459 0.94776 3.06185 -1.17945 3.08874 -1.08036 0.96153 -1.15804 0.95605 2.99794 -1.55884 2.60210 0.54958 0.40469 -1.71755 2.51312 2.60077 0.47853 -1.57399 0.09867 2.20831 -1.97405 2.22091 -1.95263 0.14819 -1.97703 0.13261 2.23343 -0.88779 -3.02291 1.19936 1.23198 -0.90314 -2.96405 -3.03376 1.11430 -0.94661 2.29678 -0.83331 -1.87539 1.27770 0.15529 -2.97480 -2.32954 0.80056 -0.17061 2.95949 1.85146 -1.30162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000018 0.008397 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.023502e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 23 12 52 21 4 5 11 24 7 9 25 6 13 26 10 12 17 8 16 18 14 19 27 10 28 29 30 31 14 32 33 15 22 15 34 35 36 37 38 39 20 40 41 42 43 44 45 46 47 21 48 49 21 50 51 23 53 1.4933 0.9913 1.2611 1.5675 1.5423 1.5483 1.111 1.5799 1.5572 1.1163 1.5602 1.5501 1.1108 1.5442 1.575 1.5525 1.572 1.5609 1.554 1.5444 1.5543 1.1141 1.5535 1.1073 1.1063 1.1052 1.1081 1.5432 1.1074 1.1112 1.5751 1.4716 1.5658 1.1036 1.107 1.1084 1.1092 1.1042 1.105 1.5548 1.1096 1.1059 1.1025 1.1043 1.1047 1.1043 1.1036 1.105 1.5254 1.1101 1.105 1.5264 1.1042 1.1099 1.2327 1.0743 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001 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 12 4 4 4 5 5 11 3 3 3 7 7 9 3 3 3 6 6 13 5 5 5 10 10 12 4 4 4 8 8 16 7 7 7 14 14 19 4 4 4 10 10 28 6 6 6 9 9 30 3 3 3 14 14 32 1 1 1 6 6 15 5 5 5 15 15 34 8 8 8 11 11 36 12 12 12 13 13 38 7 7 7 20 20 40 6 6 6 42 42 43 7 7 7 45 45 46 8 8 8 21 21 48 16 16 16 21 21 50 2 2 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 52 5 11 24 11 24 24 7 9 25 9 25 25 6 13 26 13 26 26 10 12 17 12 17 17 8 16 18 16 18 18 14 19 27 19 27 27 10 28 29 28 29 29 9 30 31 30 31 31 14 32 33 32 33 33 6 15 22 15 22 22 15 34 35 34 35 35 11 36 37 36 37 37 13 38 39 38 39 39 20 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 21 48 49 48 49 49 21 50 51 50 51 51 19 20 20 108.0154 108.6109 111.1202 109.1372 111.1886 108.8677 107.8702 112.3783 111.819 105.6632 113.9239 105.835 106.4933 113.2169 119.1771 106.9256 104.0611 105.7351 106.8457 108.87 99.5523 113.2298 115.8427 110.4979 108.5376 107.1778 109.615 111.2745 107.1346 112.0343 109.485 112.6009 112.8913 105.8173 111.427 106.7344 106.836 113.5271 109.8657 109.4853 109.4064 108.0404 106.2443 110.5867 108.7135 110.6996 110.0445 109.5542 107.1772 112.3655 109.7637 108.7459 110.0822 109.0598 106.6471 105.9172 109.4997 108.7881 103.304 115.6122 113.3213 104.3444 112.252 110.6283 111.8427 110.5336 107.2878 110.8504 109.4174 109.9065 109.9788 110.1698 106.4172 106.202 110.6914 108.9165 111.8165 112.0489 107.1729 114.0068 108.6791 110.2214 108.7846 108.1365 106.7582 111.3501 112.6248 109.9317 107.4741 107.7044 107.5518 111.8991 112.2915 110.6877 107.0627 107.0683 107.5642 111.9556 109.4534 110.8018 108.6007 108.6847 107.2046 112.6236 111.1965 109.1978 108.746 107.6985 107.1741 122.3704 122.285 115.3416 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A113 A114 A115 12 22 12 22 23 22 23 53 23 44 44 44 -1 -1 -2 182.5091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3856 180.5967 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 52 52 52 5 5 5 11 11 11 24 24 24 4 4 4 11 11 11 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 9 9 9 25 25 25 3 3 3 7 7 7 25 25 25 3 3 3 13 13 13 26 26 26 3 3 3 6 6 6 26 26 26 5 5 5 12 12 12 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 12 12 12 4 4 4 16 16 16 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 8 8 8 16 16 16 7 7 7 19 19 19 27 27 27 7 7 7 14 14 14 27 27 27 4 4 4 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 1 1 1 6 6 6 22 22 22 5 5 5 34 34 34 35 35 35 7 7 7 40 40 40 41 41 41 8 8 48 48 49 49 16 16 50 50 51 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 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 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 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 6 15 22 7 9 25 7 9 25 7 9 25 6 13 26 6 13 26 6 13 26 14 32 33 14 32 33 14 32 33 8 16 18 8 16 18 8 16 18 10 28 29 10 28 29 10 28 29 10 12 17 10 12 17 10 12 17 15 34 35 15 34 35 15 34 35 9 30 31 9 30 31 9 30 31 1 15 22 1 15 22 1 15 22 42 43 44 42 43 44 42 43 44 14 19 27 14 19 27 14 19 27 20 40 41 20 40 41 20 40 41 45 46 47 45 46 47 45 46 47 11 36 37 11 36 37 11 36 37 21 48 49 21 48 49 21 48 49 6 30 31 6 30 31 6 30 31 8 36 37 8 36 37 8 36 37 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 21 50 51 21 50 51 21 50 51 2 20 2 20 2 20 2 19 2 19 2 173.9316 -75.2849 49.0536 177.7436 -52.6709 62.788 55.1332 -175.2813 -59.8225 -63.6987 65.8868 -178.6543 58.2838 -178.8766 -57.7552 -179.1472 -56.3076 64.8138 -60.4438 62.3958 -176.4828 -53.0186 -175.8645 67.8146 -174.1275 63.0267 -53.2942 66.5716 -56.2742 -172.5952 -56.2977 -172.2445 66.5058 175.2119 59.2651 -61.9846 58.5536 -57.3932 -178.6429 52.3602 -70.5027 173.1796 -178.8653 58.2718 -58.0459 -62.5903 174.5468 58.2291 -60.6749 177.6802 62.6517 168.4593 46.8144 -68.214 56.0671 -65.5778 179.3937 -160.0993 78.5979 -41.2105 -32.8493 -154.1522 86.0395 78.7392 -42.5637 -162.372 55.9612 -64.9562 177.571 167.0861 46.1687 -71.3041 -68.9826 170.1 52.6272 72.7031 -42.3917 -166.7585 -43.7789 -158.8737 76.7595 -168.7236 76.1816 -48.1852 -62.8039 58.006 177.9171 59.6217 -179.5684 -59.6573 -172.3397 -51.5299 68.3812 57.9529 -174.7966 -58.2845 175.5335 -57.216 59.2961 -64.3783 62.8722 179.3842 171.5158 50.0041 -66.6682 55.5415 -65.9701 177.3575 -66.1617 172.3266 55.6543 -174.5871 -54.1513 66.0764 -54.6204 65.8155 -173.9568 64.0873 -175.4769 -55.2492 -57.9567 -179.418 64.0714 174.0194 52.5582 -63.9525 57.7308 -63.7304 179.7589 54.2649 -66.2073 175.7747 -177.8674 61.6604 -56.3576 -61.641 177.8868 59.8689 -53.9393 66.1839 -176.2223 69.1761 -170.7007 -53.1069 -175.5685 -55.4452 62.1486 54.308 175.4386 -67.5661 176.9744 -61.895 55.1003 -66.3445 54.7861 171.7814 -89.27 149.1671 31.5818 23.2306 -98.3323 144.0824 149.0803 27.5174 -90.068 5.583 126.4235 -113.2279 127.1571 -112.0025 8.3461 -113.3701 7.4703 127.8189 -50.8241 -173.1709 68.77 70.6291 -51.7177 -169.7768 -173.7834 63.8698 -54.1894 131.7601 -47.6263 -107.2729 73.3407 9.0396 -170.3468 -133.624 45.763 -9.9075 169.4795 105.9166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 AuxInfo=1/0/N:23,18,17,22,14,11,20,9,13,16,10,15,19,8,21,3,4,5,7,6,12,2,1/CRV:1.2,4.2,15.3,22.1/rA:53OO1CCCCCCCCCCCCCCCCCCC3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s6s9;s3;s1s6;s5;s8s11;s12s13;s7;s6;s7;s8;s16;s2s19s20;s12;s22;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7008894 0.1358276 0.1259155 -9.90664 -9.90624 -9.90214 -9.89876 -9.89613 -9.89530 -9.89427 -9.89331 -9.89280 -9.89233 -9.88983 -9.88849 -9.88833 -9.88600 -9.88289 -9.88048 -9.87663 -9.87638 -0.96896 -0.94776 -0.79228 -0.77419 -0.73000 -0.71749 -0.69934 -0.69287 -0.67613 -0.65759 -0.64551 -0.62164 -0.61545 -0.60615 -0.56978 -0.55157 -0.53734 -0.53078 -0.50826 -0.49611 -0.48307 -0.47492 -0.46334 -0.46164 -0.43758 -0.42632 -0.41947 -0.41392 -0.40715 -0.40014 -0.39518 -0.39054 -0.37918 -0.37568 -0.36457 -0.36118 -0.35880 -0.34808 -0.34234 -0.34008 -0.33474 -0.33068 -0.32850 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0.58233 0.58961 0.59605 0.60244 0.61314 0.62688 0.64256 0.64601 0.65140 0.66605 0.67800 0.69168 0.72360 0.73698 0.75135 0.76955 0.79259 0.82421 0.83970 0.84787 0.85649 0.87112 0.87676 0.89072 0.90775 0.91465 0.93166 0.93379 0.93549 0.95817 0.96356 0.97186 0.97763 0.98054 0.98986 1.00327 1.00656 1.01181 1.02137 1.03437 1.03804 1.06338 1.07252 1.09154 1.10236 1.11746 1.12538 1.13063 1.13292 1.14322 1.15234 1.16359 1.17724 1.18622 1.19711 1.20099 1.21235 1.22356 1.24197 1.26308 1.27274 1.29257 1.30296 1.32797 1.34428 1.35053 1.36281 1.38950 1.39980 1.42224 1.45461 1.47213 1.50297 1.52817 1.56671 1.66735 1.67372 1.68692 1.83345 22.39719 22.46360 22.52904 22.57026 22.60073 22.60874 22.62391 22.64119 22.65703 22.67020 22.68340 22.68430 22.69689 22.70993 22.71234 22.72383 22.73975 22.76582 22.78115 22.78992 22.79899 41.55343 41.58219 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 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0.03664 0.00634 0.01251 0.01710 0.00890 -0.00726 0.01345 -0.01810 -0.01862 -0.01563 0.01147 -0.01821 0.00842 0.04450 -0.02573 -0.00318 -0.01159 -0.01562 -0.05268 0.01458 0.00109 -0.00127 0.03648 -0.05704 0.02331 -0.03278 0.00600 0.00942 -0.00939 -0.01679 -0.00808 0.01597 -0.01381 0.01402 -0.00730 0.01433 0.00574 0.00995 0.00505 -0.00228 -0.02638 0.00534 0.01858 -0.00225 -0.02011 0.01526 0.02744 0.02780 0.01105 -0.00295 0.02964 0.03508 0.02068 -0.01976 -0.04736 0.00245 -0.00592 -0.01546 0.02696 -0.01177 -0.00272 0.01246 0.02544 -0.02042 -0.06635 -0.03466 -0.04783 -0.04980 0.03900 -0.14360 -0.08918 0.05006 0.06703 0.12665 0.19356 -0.36871 -0.20830 0.11149 -0.16337 -0.12712 -0.07583 0.13601 0.01170 -0.14959 0.32251 -0.23692 -0.03950 0.09955 0.10871 -0.06162 0.11295 0.02484 -0.00560 0.02708 -0.03564 0.01646 -0.13457 -0.01048 0.05143 0.07606 -0.10329 0.00450 0.00339 -0.06981 -0.08189 -0.05916 -0.05473 0.19132 0.08747 0.01843 0.07015 0.29123 0.13574 0.06441 0.20321 0.04361 0.02454 -0.18010 0.16041 -0.16909 -0.35989 1.06689 0.63847 -0.15906 -0.05401 0.03690 0.10578 0.01896 -0.07499 -0.01775 0.00100 -0.00660 -0.00132 0.02441 -0.02251 0.01427 -0.01015 0.00040 0.00250 0.00062 -0.00277 0.00399 0.00351 -0.00994 0.00225 0.00266 0.00222 -0.00238 0.00058 -0.00650 0.00607 -0.01092 -0.00546 0.02233 -0.00001 0.00025 -0.00022 0.00001 0.00002 -0.00278 0.00030 -0.00028 0.00495 0.00002 0.00103 -0.00062 0.00008 -0.00001 0.00003 0.00006 -0.00024 0.00029 0.00013 0.00002 -0.00011 0.00038 0.00010 -0.00024 0.00003 -0.00035 0.00894 0.00162 0.00453 -0.00703 0.00031 0.01888 -0.00570 0.00784 0.00407 -0.00385 -0.00492 -0.00109 0.00119 0.00009 0.00842 -0.01181 0.02150 0.01258 0.04999 0.01377 -0.01964 -0.09345 -0.01521 0.02084 -0.00474 -0.00376 -0.00229 0.00485 0.00388 0.00646 0.00623 -0.00758 0.00565 0.00708 -0.00482 -0.00326 -0.00997 0.00711 0.00211 -0.00387 0.00121 -0.00128 -0.00251 0.00153 0.00088 -0.00062 -0.00371 0.00188 0.00085 -0.00061 0.00164 0.00558 -0.00064 -0.00331 -0.00019 0.00056 -0.00448 -0.00029 -0.00046 0.00375 -0.00029 0.00027 -0.00118 0.00716 0.00083 0.09365 0.00053 -0.00962 0.04169 -0.02835 -0.01145 -0.19075 0.05416 -0.16597 0.00007 -0.26285 -0.18124 0.21642 0.23023 0.01942 -0.23171 -0.05576 -0.09326 0.21852 0.33891 0.42228 -0.29242 0.06633 -0.14897 -0.29903 0.63174 -0.16384 -0.23344 -0.29298 -0.37341 0.69883 -0.05055 -0.54857 -0.18330 -0.22303 -0.70352 0.14294 0.12781 0.09684 -0.60986 -0.21743 -0.05103 -0.10062 0.14727 0.05511 0.18665 0.21213 -0.04634 0.16560 0.02837 -0.12834 0.21570 -0.09969 -0.00508 -0.11912 0.39452 -0.26647 0.18983 0.63815 -0.38876 -0.21430 -0.31464 -0.12958 -1.00074 0.23886 0.04489 -0.24297 0.71905 -1.12405 0.55663 -0.79810 -0.09473 -0.00677 -0.24721 -0.35327 -0.03260 -0.02041 -0.55728 0.87174 -0.04445 0.66939 -0.51449 0.55936 0.32911 -0.18998 -0.42965 0.10580 0.11569 -0.03944 -0.60411 0.33193 0.23710 0.26994 0.35129 -0.03753 1.23695 1.25388 0.63683 -0.93430 -1.27865 0.07165 -0.03899 -0.76525 0.62903 -0.43650 0.29384 0.09947 0.37463 -0.12857 -0.28598 -0.12344 -0.21215 0.72065 0.07009 0.91336 0.38045 -0.44261 0.19442 -0.67414 -0.89153 1.34562 0.49898 0.08748 0.41146 0.41089 0.50650 -0.74338 0.13389 0.03577 -1.00689 0.52374 0.37208 0.40737 -0.50027 0.66927 -0.62553 0.13709 -0.25319 0.10287 -0.04266 0.14222 0.31832 -0.19494 -0.39911 0.09769 0.25219 0.05776 -0.15333 0.39457 0.10519 -0.18410 -0.08039 -0.03237 -0.02167 0.05233 0.08329 0.10988 0.12099 -0.10719 -0.45844 -0.20424 -0.01018 0.24544 -0.03139 0.51478 0.92528 -3.01150 -1.77768 0.48882 0.14814 -0.00978 -0.41197 -0.05873 0.50184 0.14521 0.02465 0.16393 0.01565 -0.06628 0.07483 -0.07216 0.07616 -0.00923 -0.02321 -0.01726 0.03989 -0.05298 -0.05170 0.13730 -0.01986 -0.00504 -0.03240 0.03209 0.01977 0.08192 -0.06600 0.08112 0.00840 -0.10440 -0.00062 0.01679 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 C 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 1 -4.2855 0.6587 1.5347 4.5995 -163.9564 -135.9593 -138.1153 -1.7277 9.2004 -2.3735 -17.9461 10.0510 7.8950 -1.7277 9.2004 -2.3735 -355.2127 -6.1836 -30.9549 1.7865 -10.1211 40.5192 -13.4965 1.4610 -6.1760 9.7952 -10568.5162 -1610.8177 -752.9824 213.5292 390.0433 24.5158 -14.1171 42.8363 0.1499 -1699.3494 -1596.3564 -390.7955 -81.9198 -26.0690 1.2471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,18,17,22,14,11,20,9,13,16,10,15,19,8,21,3,4,5,7,6,12,2,1/CRV:1.2,4.2,15.3,22.1/rA:53OO1CCCCCCCCCCCCCCCCCCC3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s6s9;s3;s1s6;s5;s8s11;s12s13;s7;s6;s7;s8;s16;s2s19s20;s12;s22;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6727923 0.1331085 0.1237927 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= 274 276 278 278 278 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 17489 LenP2D= 55549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.62D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 276 276 276 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.752706543181 -966.951604296060 -0.198897752879 -967.228539796955 -0.276935500895 -967.201047496829 0.027492300126 -967.289851477238 -0.088803980409 -967.294336122350 -0.004484645112 -967.294512608728 -0.000176486378 -967.294547298573 -0.000034689846 -967.294558594792 -0.000011296219 -967.294216761426 0.000341833367 -967.294225714655 -0.000008953230 -967.294224240818 0.000001473837 -967.294225961241 -0.000001720423 -967.294226016872 -0.000000055631 -967.294226017858 -0.000000000986 -967.294226018285 -0.000000000427 -967.294226018357 -0.000000000072 -967.294226018292 0.000000000065 -967.294226018 18 9.631611501682e+02 -6.443376931143e+03 2.416423131798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68606162e+00 2.59169472e-01 6.03809007e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013440840 -0.007612806 -0.022985939 0.070078930 0.005681385 -0.032803245 -0.001918480 0.002447236 -0.006552743 0.001601148 -0.000593201 0.004053916 -0.001597078 -0.002217548 -0.000033353 -0.004196014 0.002992575 -0.005806805 0.000168808 -0.001855412 -0.011526454 -0.000989171 0.002600658 0.002659043 0.000835666 -0.005974005 0.000438406 -0.004953699 -0.005346373 -0.007526363 -0.002294568 0.004733471 0.004962168 0.002120261 0.002593280 0.003642355 0.005153418 0.006328672 -0.001843956 0.001182924 0.004865571 -0.004029420 -0.004581785 0.006648272 0.008352743 -0.008544392 -0.004699895 0.001099628 0.004070030 0.002405968 0.003144060 -0.000062041 0.001931737 0.002285464 0.000445615 0.009626114 0.000764318 0.002424595 -0.013509054 -0.001425385 -0.047311453 -0.004650810 0.027777646 0.033658363 0.020436099 -0.012014590 -0.017259093 -0.010964013 0.007288096 -0.000640625 0.002516479 -0.005514929 0.000145197 0.001064783 0.002849635 -0.000881705 -0.001698681 0.007858489 -0.001010434 -0.000944139 0.004597786 -0.000296084 -0.000025105 -0.001016847 -0.001375979 0.000150829 -0.000231418 0.001108986 0.001955289 0.003433757 -0.000541222 -0.002394932 0.002246204 -0.001045224 0.000758753 0.000944486 0.000363779 -0.001850882 -0.002515416 0.000646069 0.002332845 -0.000761898 0.000683985 -0.000954920 0.003231543 0.001789116 0.000667460 -0.000938600 0.000236264 -0.000942506 0.001427925 -0.001809586 0.000191952 0.001515931 -0.001001350 -0.001762841 -0.002274843 -0.000170040 0.002267213 -0.000903192 0.001348462 0.000475097 0.000603117 0.002497050 -0.000787459 0.003147083 -0.003433221 0.004873021 0.003177064 -0.003104174 -0.004423918 -0.000403464 0.005260333 -0.000390829 0.003213144 -0.001077240 0.002204284 0.003924222 -0.000999922 -0.005197624 0.001245988 -0.001846133 -0.001649572 0.000790002 0.000802349 -0.003518874 -0.000948955 0.001229650 0.004100670 0.001236722 -0.000986038 0.002169633 0.000939813 -0.011136109 0.002200218 -0.003652427 -0.026228978 -0.017254168 0.012859490 0.070078930 0.009685064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.309266366065 -967.309289402941 -0.000023036876 -967.309288107759 0.000001295182 -967.309289892299 -0.000001784540 -967.309289928147 -0.000000035848 -967.309289956952 -0.000000028805 -967.309289957635 -0.000000000684 -967.309289957691 -0.000000000056 -967.309289957721 -0.000000000030 -967.309289958 9 9.621702839393e+02 -6.398917415851e+03 2.394767325906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 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 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 -18.764588 -18.746734 -9.980377 -9.980008 -9.915741 -9.914118 -9.911836 -9.910301 -9.905531 -9.901903 -9.900158 -9.898405 -9.898102 -9.897612 -9.895449 -9.892609 -9.891575 -9.890436 -9.889313 -9.886959 -9.885243 -9.881502 -9.881441 -0.940733 -0.933493 -0.787912 -0.771103 -0.727238 -0.713963 -0.696096 -0.689876 -0.673701 -0.655845 -0.643298 -0.620028 -0.614357 -0.606114 -0.569769 -0.551014 -0.535954 -0.530032 -0.509052 -0.488277 -0.481931 -0.472485 -0.461555 -0.457041 -0.434380 -0.424269 -0.418212 -0.411650 -0.404131 -0.398342 -0.393022 -0.388243 -0.378762 -0.373500 -0.362667 -0.358938 -0.357749 -0.345422 -0.340065 -0.340037 -0.333104 -0.329519 -0.326915 -0.323030 -0.318515 -0.307639 -0.306092 -0.301888 -0.299878 -0.296316 -0.292058 -0.286471 -0.282245 -0.276455 -0.269328 -0.266768 -0.261802 -0.252892 -0.244265 -0.238818 -0.234203 -0.220386 -0.187680 -0.057788 -0.016730 -0.000945 0.047998 0.064371 0.076344 0.077830 0.079473 0.088055 0.090028 0.092616 0.096602 0.101805 0.105677 0.113177 0.118078 0.119845 0.125090 0.125874 0.130214 0.131176 0.136246 0.138689 0.143661 0.149341 0.151324 0.155204 0.157235 0.160945 0.165597 0.170593 0.171202 0.173454 0.180377 0.185655 0.187844 0.191568 0.194638 0.200889 0.204860 0.206908 0.210470 0.216204 0.217962 0.224966 0.225373 0.228291 0.236312 0.238705 0.245319 0.247313 0.254472 0.259636 0.265102 0.267630 0.271517 0.282779 0.288352 0.294484 0.300053 0.305012 0.311323 0.316394 0.320725 0.327656 0.336942 0.341598 0.342114 0.349835 0.356180 0.361993 0.367233 0.373744 0.376938 0.384558 0.394180 0.402824 0.409100 0.411794 0.417360 0.420429 0.429018 0.440244 0.445468 0.452520 0.454136 0.456781 0.462946 0.466335 0.483707 0.491516 0.497777 0.502230 0.511522 0.515913 0.521628 0.528112 0.531246 0.539133 0.550250 0.558492 0.564650 0.570144 0.584916 0.587779 0.595972 0.602859 0.617806 0.629981 0.638641 0.645541 0.664626 0.677159 0.691855 0.716402 0.736274 0.747713 0.763530 0.787109 0.819837 0.834144 0.835249 0.845434 0.861017 0.866728 0.885958 0.896802 0.905027 0.918281 0.929878 0.932836 0.951175 0.956523 0.965872 0.971067 0.975044 0.987695 0.996108 0.998395 1.006925 1.015103 1.034322 1.035821 1.059654 1.066066 1.089844 1.099138 1.114308 1.119118 1.131621 1.133677 1.137430 1.145656 1.153416 1.170179 1.177165 1.185518 1.197847 1.208197 1.220470 1.241729 1.253687 1.264046 1.284417 1.290526 1.311162 1.321922 1.340417 1.347423 1.359845 1.383981 1.402909 1.434995 1.459291 1.485470 1.518358 1.559468 1.638292 1.667677 1.685132 1.795405 22.389931 22.453957 22.521864 22.565386 22.599080 22.609297 22.622031 22.636393 22.646343 22.658718 22.672445 22.673784 22.686661 22.702599 22.704752 22.713369 22.733161 22.758901 22.770146 22.781992 22.785905 41.544092 41.564184 29.117448 29.117111 15.956585 15.959462 15.948123 15.959363 15.957763 15.956049 15.957888 15.956791 15.955417 15.956838 15.957914 15.954704 15.956862 15.957304 15.956843 15.955916 15.956872 15.956853 15.955534 15.956375 15.955672 2.639015 2.469734 1.318448 1.373818 1.438786 1.342321 1.606865 1.468595 1.516328 1.480188 1.480964 1.560719 1.397160 1.386467 1.406192 1.368802 1.363830 1.455691 1.335000 1.501666 1.116135 1.425345 1.300307 1.335814 1.047751 1.054338 0.962398 1.066174 1.175235 1.197041 1.125014 1.089970 1.250754 1.432281 1.158968 1.107536 1.455191 1.247966 1.116193 1.130231 1.242736 1.326313 1.283043 1.419882 1.359317 1.418345 1.385422 1.326904 1.325306 1.460585 1.273737 1.425335 1.480885 1.223431 1.291840 1.369058 1.214008 1.439306 1.432952 1.434427 1.573086 2.059549 2.294759 2.038137 1.589483 1.420922 1.267572 1.101124 1.125060 1.092436 1.180918 1.264266 1.096846 1.250075 1.060012 1.285530 1.160842 1.241243 1.058290 1.174291 1.269456 1.094680 1.274460 1.193912 1.091297 1.146951 1.212177 1.279788 1.340342 1.397736 1.385585 1.227012 1.349272 1.355859 1.339922 1.239577 1.232986 1.205447 1.299581 1.301221 1.327075 1.449533 1.174460 1.354904 1.406693 1.353478 1.313741 1.447621 1.422074 1.589788 1.426656 1.477901 1.421989 1.461172 1.605737 1.646689 1.709398 1.654297 1.684515 1.646241 1.625469 1.519344 1.524773 1.582144 1.826854 1.580271 1.604364 1.532851 1.782905 1.816525 2.028119 1.692999 1.955258 1.903195 1.916940 2.097335 2.123922 2.132467 2.104086 2.326278 1.974296 2.110170 2.015108 2.251327 2.455886 2.320370 2.100608 1.925059 2.024566 2.008094 2.098946 1.989651 1.911003 2.088409 2.103094 2.255149 2.034049 2.066242 2.294956 2.565186 1.969448 1.916387 2.171917 1.912494 2.100599 1.977243 1.885476 2.070975 2.007150 2.200339 1.927229 1.935460 2.131007 2.108367 2.134363 2.173804 2.230366 2.397634 2.138270 2.004099 2.316533 2.055380 2.479996 2.799785 2.530282 2.452395 2.766795 2.737931 2.768918 2.759415 2.801070 3.015824 2.615061 2.897393 2.964857 2.924249 2.989282 2.901070 2.983684 2.890425 2.908577 2.927203 2.839044 3.092359 2.895815 2.985368 2.830192 2.911621 3.004092 2.775606 2.734793 2.704849 2.736546 2.857983 2.670805 2.870316 2.802655 2.719921 2.745938 2.817141 2.756672 2.849096 3.034594 2.653056 2.842076 2.845631 2.827805 2.749130 2.914011 2.792251 3.087331 3.283836 2.940406 2.890300 2.893500 2.918258 3.020591 3.257542 3.080612 3.186516 3.639253 4.779737 3.404956 5.081220 57.401288 57.401826 57.407058 57.409550 57.415012 57.406464 57.413641 57.405988 57.387784 57.394580 57.401965 57.389282 57.398424 57.389650 57.383229 57.380947 57.395053 57.398958 57.425607 57.405935 57.403303 105.844810 105.844837 9.621702839393D+02 PT11082.100S 2017-10-30T19:52:41.000+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 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 C 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 1.13228 0.85945 0.93915 0.92422 1.12362 1.34353 0.99587 0.34319 0.52479 0.27170 1.13245 0.85921 0.97510 0.83486 1.07067 1.35247 0.98171 0.21531 0.42627 0.31647 1.17429 0.81389 0.71747 0.59324 0.87086 0.86424 0.89415 0.03240 0.03893 0.08985 1.17434 0.81392 0.71644 0.61592 0.85975 0.86377 0.88673 -0.00149 0.05100 0.17272 1.17431 0.81389 0.71487 0.63117 0.87411 0.84622 0.90247 0.04966 0.03074 0.13699 1.17436 0.81379 0.72161 0.54217 0.82784 0.88457 0.86529 -0.07893 -0.00517 -0.11191 1.17434 0.81385 0.71381 0.57822 0.86634 0.85828 0.85406 -0.03223 -0.07282 -0.19931 1.17433 0.81401 0.71926 0.57946 0.85215 0.87105 0.89404 -0.02046 0.02345 0.16191 1.17424 0.81409 0.71701 0.66451 0.87201 0.88729 0.91347 0.09983 0.18451 0.21142 1.17425 0.81409 0.71786 0.67197 0.86263 0.88793 0.92429 0.10172 0.14975 0.23714 1.17426 0.81411 0.71930 0.66028 0.87344 0.89068 0.90677 0.08616 0.17773 0.22756 1.17442 0.81370 0.74432 0.55308 0.91082 0.90158 0.73010 0.11617 0.03887 -0.03282 1.17425 0.81416 0.72080 0.64027 0.85036 0.90477 0.91931 0.08468 0.18701 0.28149 1.17426 0.81411 0.71880 0.65638 0.87758 0.88995 0.90357 0.10190 0.16073 0.18727 1.17430 0.81408 0.72360 0.63785 0.89329 0.83911 0.93079 0.16019 0.07674 0.25124 1.17427 0.81410 0.71982 0.66291 0.86063 0.90412 0.90425 0.06194 0.18365 0.23667 1.17418 0.81420 0.71986 0.73663 0.93186 0.92931 0.87468 0.24790 0.26737 0.15842 1.17417 0.81419 0.71865 0.75075 0.92769 0.92737 0.88206 0.26161 0.26157 0.16565 1.17422 0.81405 0.72223 0.67044 0.89222 0.89446 0.91216 0.12748 0.19218 0.21919 1.17422 0.81410 0.72289 0.65543 0.88832 0.88696 0.92226 0.10071 0.16261 0.24101 1.17461 0.81378 0.79452 0.33235 0.84251 0.93445 0.69539 0.04117 0.07425 0.13519 1.17451 0.81361 0.76827 0.15552 0.90686 0.84371 0.82833 0.03379 0.09578 0.12328 1.17446 0.81394 0.74465 0.53645 0.92635 0.85840 0.81704 0.21851 0.23653 0.24174 0.51730 0.24726 0.51344 0.26321 0.50999 0.23263 0.51282 0.26410 0.51832 0.26547 0.51756 0.26595 0.50871 0.23679 0.51612 0.27313 0.51764 0.26514 0.51536 0.27138 0.51807 0.26309 0.51823 0.24087 0.51523 0.28219 0.51610 0.27821 0.51509 0.25092 0.51372 0.26844 0.51510 0.25985 0.51620 0.26011 0.51758 0.25212 0.51705 0.25077 0.51331 0.24466 0.51890 0.25126 0.51690 0.25624 0.51579 0.25457 0.50817 0.25949 0.50827 0.25069 0.50775 0.24959 0.50797 0.25637 0.49260 0.16641 0.51884 0.18343 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.457787 -0.164534 -0.089328 -0.153099 -0.174446 0.366384 0.445466 -0.069195 -0.538377 -0.541633 -0.530299 0.049765 -0.577099 -0.484550 -0.501180 -0.522368 -0.854398 -0.883716 -0.618640 -0.568519 0.161778 0.256346 -0.568072 0.235449 0.223344 0.257380 0.223084 0.216213 0.216483 0.254501 0.210747 0.217220 0.213268 0.218836 0.240902 0.202576 0.205690 0.233988 0.217840 0.225049 0.223687 0.230297 0.232180 0.242033 0.229832 0.226863 0.229634 0.232336 0.241040 0.242658 0.235653 0.340992 0.297723 0.00000 -9.91412 -9.91184 -9.91030 -9.90553 -9.90190 -9.90016 -9.89841 -9.89810 -9.89761 -9.89545 -9.89261 -9.89157 -9.89044 -9.88931 -9.88696 -9.88524 -9.88150 -9.88144 -0.94073 -0.93349 -0.78791 -0.77110 -0.72724 -0.71396 -0.69610 -0.68988 -0.67370 -0.65584 -0.64330 -0.62003 -0.61436 -0.60611 -0.56977 -0.55101 -0.53595 -0.53003 -0.50905 -0.48828 -0.48193 -0.47249 -0.46156 -0.45704 -0.43438 -0.42427 -0.41821 -0.41165 -0.40413 -0.39834 -0.39302 -0.38824 -0.37876 -0.37350 -0.36267 -0.35894 -0.35775 -0.34542 -0.34007 -0.34004 -0.33310 -0.32952 -0.32692 -0.32303 -0.31851 -0.30764 -0.30609 -0.30189 -0.29988 -0.29632 -0.29206 -0.28647 -0.28225 -0.27645 -0.26933 -0.26677 -0.26180 -0.25289 -0.24426 -0.23882 -0.23420 -0.22039 -0.18768 -0.05779 -0.01673 -0.00094 0.04800 0.06437 0.07634 0.07783 0.07947 0.08806 0.09003 0.09262 0.09660 0.10181 0.10568 0.11318 0.11808 0.11984 0.12509 0.12587 0.13021 0.13118 0.13625 0.13869 0.14366 0.14934 0.15132 0.15520 0.15723 0.16094 0.16560 0.17059 0.17120 0.17345 0.18038 0.18565 0.18784 0.19157 0.19464 0.20089 0.20486 0.20691 0.21047 0.21620 0.21796 0.22497 0.22537 0.22829 0.23631 0.23871 0.24532 0.24731 0.25447 0.25964 0.26510 0.26763 0.27152 0.28278 0.28835 0.29448 0.30005 0.30501 0.31132 0.31639 0.32073 0.32766 0.33694 0.34160 0.34211 0.34984 0.35618 0.36199 0.36723 0.37374 0.37694 0.38456 0.39418 0.40282 0.40910 0.41179 0.41736 0.42043 0.42902 0.44024 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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 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 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 C 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 1.13238 0.85937 0.94469 0.93623 1.11011 1.35087 0.96659 0.35178 0.53745 0.27549 1.13255 0.85914 0.97862 0.85784 1.02866 1.35250 0.98296 0.25260 0.44186 0.31403 1.17431 0.81390 0.71692 0.60751 0.86571 0.85854 0.89585 0.03348 0.03822 0.12369 1.17436 0.81393 0.71585 0.63450 0.85124 0.85848 0.88957 -0.01149 0.04986 0.13603 1.17431 0.81390 0.71526 0.62658 0.86770 0.84169 0.91394 0.03586 0.02830 0.14658 1.17439 0.81381 0.72043 0.55523 0.82812 0.88186 0.85494 -0.06215 -0.01228 -0.10325 1.17439 0.81385 0.71302 0.59657 0.85860 0.85372 0.84679 -0.02962 -0.07130 -0.16574 1.17435 0.81401 0.71955 0.59077 0.84152 0.86737 0.89853 -0.02171 0.02231 0.14837 1.17427 0.81411 0.71706 0.67167 0.86524 0.88546 0.91137 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0.76728 0.19720 0.89936 0.84412 0.80533 0.01623 0.08135 0.16063 1.17451 0.81402 0.74338 0.56890 0.91411 0.85599 0.78822 0.21241 0.23458 0.24649 0.51889 0.24792 0.51389 0.28980 0.51384 0.21823 0.51525 0.27301 0.51767 0.26770 0.51732 0.26908 0.51064 0.24016 0.51423 0.27845 0.51665 0.26648 0.51349 0.28108 0.51676 0.26349 0.51601 0.25145 0.51392 0.28662 0.51469 0.28090 0.51351 0.24902 0.51303 0.27275 0.51397 0.26469 0.51603 0.26279 0.51419 0.25647 0.51364 0.25588 0.51004 0.25104 0.51462 0.26450 0.51362 0.25854 0.51208 0.26239 0.50755 0.26787 0.50943 0.25168 0.50944 0.24813 0.50799 0.26430 0.48684 0.17069 0.49939 0.21410 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.464964 -0.200753 -0.128128 -0.112342 -0.164108 0.348907 0.409729 -0.055077 -0.538578 -0.526510 -0.505606 0.044080 -0.547308 -0.475208 -0.494528 -0.513528 -0.834920 -0.864627 -0.598859 -0.544316 0.176760 0.240268 -0.552606 0.233194 0.196315 0.267928 0.211740 0.214639 0.213595 0.249204 0.207322 0.216869 0.205436 0.219754 0.232535 0.199464 0.204412 0.237477 0.214219 0.221339 0.221182 0.229346 0.230485 0.238917 0.220885 0.227834 0.225529 0.224580 0.238892 0.242438 0.227711 0.342472 0.286512 0.00000 -1.76553771e+00 2.08908825e-01 8.52660772e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4875 0.5310 2.1672 5.0117 -162.8217 -135.4446 -140.5292 -1.0652 12.5477 -2.1466 -16.5566 10.8206 5.7360 -1.0652 12.5477 -2.1466 -359.2309 -7.2214 -18.6449 -2.1625 -15.6221 62.4257 -19.5468 3.4748 -3.8289 7.2657 -10638.4679 -1638.3588 -794.5255 260.7534 579.6286 31.7045 -17.6012 71.2198 -3.9562 -1705.9088 -1720.3715 -406.7963 -76.3958 -18.6496 -10.5134 0 -967.30929 6.041E-9 3.353E-5 -12.3094085,8.044867,4.2645415,-0.791972,9.3289347,-1.5959412 C01 [X(C21H30O2)] -1.7655377 0.2089088 0.8526608 @ -0.000023115 0.000021020 0.000122931 0.000063174 0.000000961 -0.000036243 0.000006996 -0.000035178 -0.000022991 -0.000013935 0.000004577 0.000028979 0.000027760 0.000016037 0.000009030 -0.000079261 0.000022813 -0.000049756 0.000011811 0.000012942 -0.000007259 0.000019220 -0.000025085 -0.000011463 0.000050066 -0.000006293 -0.000029905 -0.000056967 -0.000033900 0.000010040 -0.000019827 0.000030338 -0.000021615 0.000080956 -0.000134813 -0.000114904 0.000005100 -0.000005466 -0.000037134 0.000020333 0.000000377 0.000012654 -0.000059256 0.000132229 0.000062340 -0.000011837 0.000018826 -0.000015494 -0.000027517 0.000014265 0.000032046 0.000015717 -0.000010331 0.000019016 0.000055964 0.000021759 0.000036918 0.000078383 0.000002445 0.000015378 -0.000137638 0.000002764 -0.000010207 -0.000061866 -0.000048709 0.000056558 0.000032556 0.000028953 -0.000007178 -0.000007784 0.000019386 -0.000008130 -0.000018933 -0.000002119 -0.000016242 0.000001541 -0.000008617 -0.000022918 0.000001782 -0.000000440 -0.000028134 -0.000010137 -0.000011968 -0.000025439 -0.000004395 0.000014562 0.000025263 0.000020542 -0.000006432 0.000005249 0.000000867 0.000017879 -0.000005770 -0.000000965 -0.000009404 -0.000004873 -0.000003106 -0.000001120 0.000012668 -0.000019069 -0.000015034 0.000010684 0.000005279 -0.000014838 0.000014572 -0.000011858 -0.000008973 -0.000002830 -0.000004958 0.000011235 -0.000016423 0.000031819 -0.000008127 -0.000014270 0.000025234 -0.000028475 -0.000007507 0.000004168 -0.000005106 0.000014560 -0.000000975 0.000006305 0.000001717 -0.000035364 0.000022928 0.000000980 -0.000011078 -0.000029875 -0.000004174 0.000005388 0.000011614 0.000010034 0.000001632 -0.000000918 0.000007190 0.000021817 -0.000013621 -0.000010518 0.000015919 0.000027830 0.000004795 -0.000015912 -0.000005972 0.000006516 -0.000016564 -0.000023566 0.000009690 -0.000016175 0.000021399 0.000012503 -0.000014104 0.000011750 0.000021711 0.000028850 -0.000020050 -0.000022187 0.000049725 0.000019236 -0.000010454 284.22349999999983 AuxInfo=1/0/N:23,18,17,22,14,11,20,9,13,16,10,15,19,8,21,3,4,5,7,6,12,2,1/CRV:1.2,4.2,15.3,22.1/rA:53OO1CCCCCCCCCCCCCCCCCCC3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s6s9;s3;s1s6;s5;s8s11;s12s13;s7;s6;s7;s8;s16;s2s19s20;s12;s22;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000197145 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:23,18,17,22,14,11,20,9,13,16,10,15,19,8,21,3,4,5,7,6,12,2,1/CRV:1.2,4.2,15.3,22.1/rA:53OO1CCCCCCCCCCCCCCCCCCC3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s6s9;s3;s1s6;s5;s8s11;s12s13;s7;s6;s7;s8;s16;s2s19s20;s12;s22;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13202.inp" -scrdir="/scratch/" chk=000197145-Freq.chk nprocshared=4 mem=3GB #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 000197145 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000184 0.000044 0.014774 0.002706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.555467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2074.6705493471 290 672 290 86 86 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 53 53 53 1.00e+00 60 F C21H30O2 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 0 284.22349999999983 AuxInfo=1/0/N:23,18,17,22,14,11,20,9,13,16,10,15,19,8,21,3,4,5,7,6,12,2,1/CRV:1.2,4.2,15.3,22.1/rA:53OO1CCCCCCCCCCCCCCCCCCC3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s6s9;s3;s1s6;s5;s8s11;s12s13;s7;s6;s7;s8;s16;s2s19s20;s12;s22;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6727924 0.1331085 0.1237927 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= 19701 NPrTT= 98476 LenC2= 17489 LenP2D= 55549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.62D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 276 276 276 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.790010185615 -966.977844269369 -0.187834083754 -967.207865854980 -0.230021585612 -966.289551214321 0.918314640659 -967.202296811009 -0.912745596688 -967.308759118083 -0.106462307075 -967.309176265746 -0.000417147663 -967.309408920403 -0.000232654657 -967.309421864892 -0.000012944489 -967.309297745343 0.000124119548 -967.309302958896 -0.000005213553 -967.309298230909 0.000004727987 -967.309305601144 -0.000007370235 -967.309305777722 -0.000000176578 -967.309305782080 -0.000000004358 -967.309305783094 -0.000000001014 -967.309305783156 -0.000000000062 -967.309305783182 -0.000000000025 -967.309305783 18 9.621702207961e+02 -6.398917406601e+03 2.394767330674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274924 IEndB= 274924 NGot= 402653184 MDV= 402479291 LenX= 402479291 LenY= 402394750 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652360 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= 790000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 2.74D+02 3.38D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 9.25D+01 1.67D+00. 159 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 6.49D-01 1.33D-01. 159 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.02D-04 1.39D-03. 76 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 3.31D-08 2.46D-05. 3 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.13D-12 1.13D-07. 1 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.48D-15 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 716 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.570 12.235 202.017 -9.529 -3.491 172.139 407.060 33.855 341.469 -32.752 -11.945 335.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14295.800S 2017-10-30T20:53:26.000+01:00 -18.76459 -18.74673 -9.98038 -9.98001 -9.91574 -9.91412 -9.91184 -9.91030 -9.90553 -9.90190 -9.90016 -9.89841 -9.89811 -9.89761 -9.89545 -9.89261 -9.89158 -9.89044 -9.88931 -9.88696 -9.88524 -9.88150 -9.88144 -0.94073 -0.93349 -0.78791 -0.77110 -0.72724 -0.71396 -0.69610 -0.68988 -0.67370 -0.65584 -0.64330 -0.62003 -0.61436 -0.60611 -0.56977 -0.55102 -0.53595 -0.53003 -0.50905 -0.48828 -0.48193 -0.47249 -0.46156 -0.45704 -0.43438 -0.42427 -0.41821 -0.41165 -0.40413 -0.39834 -0.39302 -0.38824 -0.37876 -0.37350 -0.36267 -0.35894 -0.35775 -0.34542 -0.34006 -0.34004 -0.33310 -0.32952 -0.32692 -0.32303 -0.31852 -0.30764 -0.30609 -0.30189 -0.29988 -0.29632 -0.29206 -0.28647 -0.28225 -0.27646 -0.26933 -0.26677 -0.26180 -0.25289 -0.24426 -0.23882 -0.23420 -0.22039 -0.18768 -0.05779 -0.01673 -0.00094 0.04800 0.06437 0.07634 0.07783 0.07947 0.08806 0.09003 0.09262 0.09660 0.10181 0.10568 0.11318 0.11808 0.11984 0.12509 0.12588 0.13021 0.13118 0.13624 0.13869 0.14366 0.14934 0.15132 0.15520 0.15723 0.16094 0.16560 0.17059 0.17120 0.17346 0.18038 0.18565 0.18784 0.19157 0.19464 0.20089 0.20486 0.20691 0.21047 0.21620 0.21796 0.22497 0.22537 0.22829 0.23631 0.23870 0.24532 0.24731 0.25447 0.25963 0.26510 0.26763 0.27152 0.28278 0.28835 0.29448 0.30005 0.30501 0.31132 0.31639 0.32073 0.32765 0.33694 0.34160 0.34211 0.34984 0.35618 0.36199 0.36724 0.37374 0.37694 0.38456 0.39418 0.40282 0.40910 0.41179 0.41736 0.42043 0.42902 0.44025 0.44547 0.45252 0.45414 0.45678 0.46295 0.46634 0.48371 0.49152 0.49778 0.50223 0.51152 0.51591 0.52163 0.52811 0.53124 0.53913 0.55024 0.55849 0.56465 0.57015 0.58491 0.58778 0.59597 0.60285 0.61781 0.62998 0.63864 0.64554 0.66463 0.67717 0.69186 0.71640 0.73628 0.74772 0.76353 0.78711 0.81984 0.83414 0.83525 0.84544 0.86101 0.86673 0.88596 0.89680 0.90503 0.91828 0.92988 0.93283 0.95118 0.95652 0.96587 0.97107 0.97504 0.98769 0.99611 0.99839 1.00692 1.01510 1.03432 1.03582 1.05965 1.06607 1.08984 1.09914 1.11431 1.11912 1.13162 1.13367 1.13743 1.14565 1.15342 1.17018 1.17716 1.18552 1.19784 1.20819 1.22047 1.24173 1.25369 1.26404 1.28442 1.29052 1.31116 1.32192 1.34042 1.34742 1.35984 1.38398 1.40291 1.43500 1.45930 1.48547 1.51836 1.55947 1.63829 1.66768 1.68513 1.79541 22.38993 22.45396 22.52186 22.56539 22.59908 22.60930 22.62203 22.63639 22.64634 22.65872 22.67245 22.67378 22.68666 22.70260 22.70475 22.71337 22.73316 22.75890 22.77015 22.78199 22.78590 41.54409 41.56418 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.464993 -0.200745 -0.128125 -0.112425 -0.164232 0.348980 0.409685 -0.055056 -0.538537 -0.526550 -0.505618 0.044196 -0.547277 -0.475214 -0.494562 -0.513467 -0.834919 -0.864607 -0.598883 -0.544325 0.176735 0.240220 -0.552606 0.233226 0.196336 0.267931 0.211758 0.214636 0.213594 0.249211 0.207322 0.216872 0.205447 0.219757 0.232529 0.199461 0.204420 0.237474 0.214217 0.221333 0.221170 0.229353 0.230483 0.238914 0.220886 0.227841 0.225515 0.224596 0.238897 0.242441 0.227717 0.342472 0.286513 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 O O C C C C C C C C C C C C C C C C C C C C C -0.122521 -0.200745 0.105101 0.083911 0.103699 0.348980 0.409685 0.156702 -0.110307 -0.070017 -0.083299 0.044196 -0.094991 -0.071333 -0.042871 -0.070963 -0.136169 -0.190365 -0.135390 -0.074167 0.176735 0.240220 -0.266093 0.00000 -1.76769093e+00 2.08726067e-01 8.48159889e-01 2.83570295e+02 1.22349845e+01 2.02017133e+02 -9.52872673e+00 -3.49146627e+00 1.72139349e+02 -14.6915 -0.0006 -0.0004 0.0003 1.9935 9.4465 35.3658 54.6380 64.9211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2184 54.5678 64.9021 86.2648 103.4295 123.7829 146.5556 147.3467 177.3944 179.6442 208.1851 215.9233 229.9223 230.8945 244.3730 250.8750 261.4305 279.7362 299.4508 313.8593 335.1423 355.3146 373.5753 387.5675 390.6397 395.8057 417.0007 423.8633 442.1014 449.0878 484.4423 490.9848 497.5052 519.1237 543.5352 558.2041 573.1184 597.8133 630.3254 638.8867 658.2454 669.4772 692.3528 724.9524 761.4519 784.5630 802.6069 806.1234 824.2367 840.3013 864.5751 878.6027 908.8598 912.5171 925.9117 936.7686 950.8138 963.5624 968.1723 989.4453 990.0245 998.0122 1005.7088 1018.5252 1029.4728 1033.6079 1048.1669 1067.7764 1074.7442 1080.3817 1093.6683 1118.7601 1121.0684 1121.9498 1127.1945 1139.6511 1152.2114 1158.1996 1173.6309 1181.2059 1195.2860 1211.8268 1218.1022 1220.4357 1227.3951 1241.1296 1245.9271 1256.7074 1264.2338 1268.2575 1275.9160 1292.0507 1295.8616 1301.3344 1304.4948 1313.1236 1321.6490 1326.4177 1330.5911 1333.4011 1339.8613 1340.9854 1349.4678 1351.2435 1358.1197 1370.3759 1392.7509 1395.0917 1437.7575 1447.6475 1456.7269 1464.8375 1465.7817 1469.7807 1470.5723 1475.2412 1478.5506 1485.7699 1489.2580 1492.5794 1496.2791 1630.8743 2127.3983 2906.5234 2930.9212 2949.1665 2956.4477 2964.9024 2968.2752 2969.9117 2974.0811 2974.9942 2977.4886 2986.4012 2990.0938 2992.4198 2994.2712 3014.1911 3016.7800 3026.8783 3029.5018 3039.6022 3054.7293 3055.1433 3056.8637 3064.6195 3073.4323 3076.4688 3081.2209 3081.6917 3090.8738 3427.0331 3558.6703 5.6939 4.0750 5.1581 3.8678 3.0855 1.8331 3.9193 1.7567 2.3565 3.3439 2.6666 1.2950 1.2682 3.0858 2.0407 2.1061 2.4402 2.4452 2.6019 2.8719 2.7583 2.7929 3.0079 2.6901 3.7474 3.4689 2.5120 3.5067 3.4103 2.8325 2.8885 3.7088 2.7943 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