Gaussian 09 GINC-KIMIK2069 CBGUSER 000133649 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.22169999999977 0 1 AuxInfo=1/0/N:17,19,16,13,15,23,14,11,20,24,26,18,25,8,7,9,10,21,22,6,12,4,5,2,1,3/CRV:10.3,12.3,13.3,18.3,19.3,23.1,24.1,26.1/rA:54OO1O1OO1CCCCCCCCCCCCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s6;s9;s7;s9s11;s10s13;s8;s6;s12;s16s18;s12;s2s10;s1s3s12;s20;s18;s5s23s24;s4s21;s7;s8;s9;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s23;s23;s24;s26;s26;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24337.inp" -scrdir="/scratch/" chk=000133649.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000133649 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 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 23 23 23 24 24 26 26 22 53 21 22 26 54 25 7 10 11 17 8 13 27 9 16 28 12 14 29 15 21 30 14 31 32 18 20 22 15 33 34 35 36 37 38 19 39 40 41 42 43 19 24 44 45 23 46 47 26 25 48 49 25 50 51 52 1.3554 0.9808 1.2301 1.2221 1.4119 0.9724 1.2294 1.5444 1.5449 1.5347 1.5511 1.5311 1.5248 1.1031 1.5607 1.5333 1.0939 1.5681 1.5533 1.1026 1.5431 1.4971 1.0988 1.5395 1.0976 1.0954 1.5249 1.5501 1.5127 1.5393 1.0948 1.0955 1.0954 1.0956 1.0948 1.0967 1.5246 1.0961 1.0977 1.0961 1.0932 1.0945 1.5117 1.3432 1.0953 1.0976 1.5226 1.1005 1.097 1.5139 1.505 1.0965 1.0931 1.4797 1.0849 1.0908 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 26 7 7 7 10 10 11 6 6 6 8 8 13 7 7 7 9 9 16 8 8 8 12 12 14 6 6 6 15 15 21 6 6 6 14 14 31 9 9 9 18 18 20 7 7 7 15 15 33 9 9 9 11 11 35 10 10 10 13 13 37 8 8 8 19 19 39 6 6 6 41 41 42 12 12 19 16 16 16 18 18 44 12 12 12 23 23 46 2 2 10 1 1 3 20 20 20 25 25 48 18 18 25 5 5 23 4 4 4 21 21 51 1 4 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 53 54 10 11 17 11 17 17 8 13 27 13 27 27 9 16 28 16 28 28 12 14 29 14 29 29 15 21 30 21 30 30 14 31 32 31 32 32 18 20 22 20 22 22 15 33 34 33 34 34 11 35 36 35 36 36 13 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 19 24 24 18 44 45 44 45 45 23 46 47 46 47 47 10 26 26 3 12 12 25 48 49 48 49 49 25 50 50 23 24 24 21 51 52 51 52 52 111.9346 107.5199 99.2948 107.8455 113.9424 114.7919 111.0327 109.6649 112.7715 103.4074 108.3891 119.0738 106.6629 106.0116 108.6846 111.8973 108.5425 110.0199 110.2651 107.4162 112.9984 112.1214 105.7008 113.6911 106.163 105.3255 104.273 114.4243 110.2985 112.4016 107.378 107.8563 111.8083 110.122 110.8601 108.595 108.7392 106.5465 110.726 109.4211 111.0818 111.6704 105.4755 108.4 103.7668 112.1415 111.5237 111.2427 110.572 107.6277 113.4728 110.0914 109.9818 109.4025 107.4117 106.1935 106.4016 114.2035 109.647 109.7654 110.2224 106.6141 110.9052 110.2563 110.1942 108.7251 109.804 106.8605 110.731 112.7533 112.5498 106.354 107.3131 106.7718 116.817 123.8944 119.2874 112.1043 109.9303 108.0924 110.0697 110.8386 105.5843 114.0012 108.0396 113.1918 106.6864 109.454 104.8407 121.3005 122.4141 116.2854 124.2634 110.6836 125.0529 111.0208 108.5429 113.6222 108.0247 108.0471 107.3845 121.3672 121.9255 116.6596 121.8402 119.8799 118.1531 110.6774 108.0247 108.8975 109.7854 109.7823 109.6424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 53 54 54 54 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 13 13 13 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 16 16 16 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 14 14 14 29 29 29 8 8 8 12 12 12 29 29 29 6 6 6 21 21 21 30 30 30 6 6 15 15 30 30 6 6 6 31 31 31 32 32 32 9 9 20 20 22 22 9 9 9 18 18 18 22 22 22 9 9 18 18 20 20 7 7 7 33 33 33 34 34 34 8 8 8 39 39 39 40 40 40 12 12 12 24 24 24 12 12 19 19 12 12 12 46 46 46 47 47 47 2 2 2 10 10 10 20 20 48 48 49 49 18 18 50 50 1 1 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 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 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 22 22 26 26 26 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 3 12 21 51 52 8 13 27 8 13 27 8 13 27 15 21 30 15 21 30 15 21 30 14 31 32 14 31 32 14 31 32 41 42 43 41 42 43 41 42 43 9 16 28 9 16 28 9 16 28 15 33 34 15 33 34 15 33 34 12 14 29 12 14 29 12 14 29 19 39 40 19 39 40 19 39 40 18 20 22 18 20 22 18 20 22 11 35 36 11 35 36 11 35 36 13 37 38 13 37 38 13 37 38 2 26 2 26 2 26 9 35 36 9 35 36 9 35 36 19 24 19 24 19 24 23 46 47 23 46 47 23 46 47 1 3 1 3 1 3 10 37 38 10 37 38 10 37 38 18 44 45 18 44 45 18 44 45 16 44 45 16 44 45 25 50 25 50 25 48 49 25 48 49 25 48 49 4 51 52 4 51 52 5 24 5 24 5 24 5 23 5 23 0.0359 179.9209 65.261 -174.5212 -55.5069 177.6273 47.698 -64.5158 -62.4343 167.6364 55.4226 59.555 -70.3743 177.4119 -40.2859 -163.4756 74.7186 -154.9721 81.8382 -39.9676 79.946 -43.2437 -165.0495 56.5522 -64.2709 178.0709 166.1616 45.3385 -72.3197 -68.0437 171.1333 53.475 -177.8635 -58.8373 62.0242 71.032 -169.9418 -49.0803 -56.883 62.1432 -176.9953 59.9597 -178.3436 -59.98 -178.6326 -56.9359 61.4277 -58.9071 62.7896 -178.8468 -36.5693 -156.7302 82.4776 -162.5704 77.2687 -43.5235 77.372 -42.789 -163.5811 178.0982 -51.8322 62.4122 55.2625 -174.6679 -60.4236 -63.0389 67.0307 -178.7249 -179.4022 60.1158 -57.6043 -58.4765 -178.9585 63.3215 61.5664 -58.9155 -176.6356 -47.5046 -171.0121 69.3433 -176.7744 59.7181 -59.9265 67.9054 -55.602 -175.2466 49.4697 -73.5193 169.8028 179.1817 56.1926 -60.4853 -65.0047 172.0062 55.3284 18.9078 -102.3437 138.0965 143.4039 22.1523 -97.4074 -98.1375 140.611 21.0512 87.7579 -92.2142 -30.9321 149.0958 -149.1088 30.919 -52.2162 71.1511 -173.9938 69.4905 -167.1422 -52.2871 -174.9509 -51.5836 63.2715 45.3036 -134.3038 167.5056 -12.1018 -74.9494 105.4431 163.4119 45.0152 -70.6167 40.4635 -77.9331 166.435 -75.3071 166.2963 50.6644 120.0989 -60.0172 -119.8821 60.0018 -0.1529 179.731 10.7372 134.7858 -108.075 131.506 -104.4455 12.6938 -108.9604 15.0882 132.2274 55.5211 -67.2476 177.9749 176.9073 54.1386 -60.6389 -66.505 170.7263 55.9488 -50.0466 72.6432 -170.9266 129.5798 -107.7304 8.6998 -4.1949 178.4002 176.2068 -1.1981 -52.2013 -170.7912 69.8246 66.9655 -51.6243 -171.0086 179.8864 61.2966 -58.0877 0.584 -118.5761 120.8247 -179.4442 61.3957 -59.2034 -148.1425 35.9584 -29.2406 154.8604 86.6392 -89.2598 175.7085 -8.3094 -6.756 169.2262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 22578 NPrTT= 114156 LenC2= 19467 LenP2D= 61022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.50D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00230 0.00299 0.00450 0.00508 0.00518 0.00563 0.00589 0.00649 0.00749 0.00777 0.01102 0.01171 0.01256 0.01417 0.01683 0.01964 0.02155 0.02278 0.02282 0.02648 0.02740 0.02812 0.03173 0.03269 0.03402 0.03470 0.03817 0.03983 0.04116 0.04139 0.04284 0.04339 0.04483 0.04632 0.04745 0.04801 0.04825 0.04911 0.04974 0.05032 0.05086 0.05137 0.05251 0.05304 0.05426 0.05495 0.05552 0.05651 0.05795 0.05807 0.05928 0.06037 0.06364 0.06919 0.07031 0.07132 0.07239 0.07470 0.07715 0.08014 0.08058 0.08106 0.08341 0.08453 0.08720 0.09369 0.09400 0.09550 0.09992 0.11008 0.11560 0.11599 0.11666 0.11716 0.12543 0.13104 0.13743 0.14110 0.15293 0.15718 0.15932 0.15986 0.16004 0.16017 0.16078 0.16661 0.16925 0.18131 0.18950 0.19292 0.20286 0.21346 0.21662 0.22074 0.22809 0.23870 0.24725 0.25019 0.25276 0.25352 0.26036 0.26736 0.26795 0.27141 0.27185 0.27362 0.27652 0.28111 0.28376 0.28667 0.29006 0.29034 0.29083 0.29440 0.30088 0.30365 0.31156 0.31391 0.32328 0.33226 0.33307 0.33389 0.33595 0.33680 0.33840 0.33908 0.33941 0.33953 0.34021 0.34043 0.34077 0.34101 0.34120 0.34152 0.34185 0.34195 0.34202 0.34239 0.34265 0.34269 0.34333 0.34411 0.34445 0.34596 0.34627 0.35375 0.36798 0.45346 0.50822 0.51554 0.52419 0.55087 0.85441 0.88206 0.93657 RFO step: Lambda=-2.73164133D-07. 1 2 0.00101965 0.00000069 0.00000060 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 2.64806 1.88423 2.39336 2.36876 2.73017 1.89107 2.39791 2.95703 3.00240 2.92213 2.93286 2.91478 2.92295 2.10891 2.94958 2.91788 2.09290 3.01345 2.93925 2.10534 2.96068 2.86162 2.09803 2.93432 2.09889 2.09397 2.92777 2.94407 2.91751 2.95957 2.08613 2.09050 2.09253 2.08807 2.08515 2.08695 2.92427 2.08975 2.09771 2.08878 2.08363 2.08401 2.86009 2.59159 2.09614 2.08810 2.91259 2.09408 2.08115 2.89469 2.88017 2.08648 2.09381 2.79317 2.07460 2.09642 2.10317 1.89565 1.85560 1.72534 1.88442 1.97415 2.01394 1.92326 1.93475 1.97583 1.81600 1.84803 2.08091 1.86171 1.86674 1.88937 1.95208 1.91187 1.92107 1.91014 1.87915 1.99053 1.96198 1.84893 1.95528 1.81835 1.87560 1.81497 1.99273 1.85568 1.98891 1.92169 1.88500 1.93794 1.90785 1.94401 1.90542 1.89745 1.86959 1.91280 1.90343 1.88436 1.92530 1.87292 1.96411 1.81537 1.96096 1.93066 1.95205 1.93525 1.87078 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0.00047 0.00024 0.00042 -0.00088 -0.00091 -0.00079 -0.00035 -0.00038 -0.00026 -0.00001 0.00040 -0.00056 -0.00015 -0.00004 0.00009 0.00006 0.00008 0.00021 0.00019 0.00003 0.00016 0.00014 0.00030 0.00044 0.00079 0.00028 0.00043 0.00077 0.00091 0.00000 0.00068 -0.00023 0.00084 -0.00007 -0.00086 0.00004 -0.00125 -0.00035 0.00029 -0.00004 -0.00017 0.00002 0.00022 -0.00001 0.00009 0.00016 -0.00046 0.00009 -0.00003 0.00013 0.00008 0.00000 -0.00003 0.00003 -0.00003 0.00017 0.00002 -0.00003 0.00019 0.00012 -0.00008 -0.00007 0.00003 0.00001 -0.00001 -0.00009 -0.00050 0.00014 0.00007 0.00003 0.00007 0.00004 0.00002 0.00001 0.00013 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00003 -0.00001 0.00007 0.00007 0.00005 0.00003 0.00011 -0.00011 0.00004 0.00001 0.00006 -0.00001 -0.00014 0.00026 -0.00026 0.00037 0.00003 0.00002 0.00003 -0.00020 0.00034 -0.00020 0.00002 -0.00007 0.00001 0.00019 -0.00007 -0.00010 -0.00009 0.00017 0.00003 -0.00006 0.00000 -0.00005 0.00005 0.00009 0.00000 -0.00012 -0.00007 0.00004 -0.00005 0.00004 0.00025 0.00003 -0.00015 -0.00010 -0.00019 0.00000 -0.00010 0.00006 0.00021 0.00003 -0.00013 -0.00009 0.00019 0.00010 0.00009 -0.00015 0.00004 -0.00008 0.00010 0.00004 0.00001 -0.00011 -0.00026 -0.00003 0.00002 0.00009 0.00013 0.00006 -0.00012 0.00006 0.00003 -0.00008 0.00014 -0.00003 -0.00004 0.00000 0.00014 -0.00001 -0.00011 0.00002 0.00001 -0.00007 0.00011 -0.00005 0.00000 0.00000 -0.00025 0.00000 0.00024 -0.00023 -0.00013 0.00002 0.00039 0.00007 -0.00012 -0.00005 0.00016 -0.00005 -0.00002 0.00000 -0.00004 0.00010 -0.00005 -0.00005 0.00009 -0.00017 0.00007 -0.00005 -0.00014 0.00002 -0.00001 0.00012 0.00007 -0.00012 0.00002 0.00009 -0.00002 -0.00007 0.00011 0.00014 -0.00024 0.00042 0.00022 -0.00033 -0.00022 -0.00016 0.00017 -0.00001 0.00020 0.00003 0.00031 0.00011 0.00024 0.00011 -0.00009 0.00004 -0.00011 -0.00031 -0.00018 -0.00050 -0.00052 -0.00059 -0.00046 -0.00048 -0.00055 -0.00032 -0.00034 -0.00041 0.00036 0.00041 0.00043 0.00031 0.00036 0.00038 0.00044 0.00049 0.00051 0.00004 -0.00006 -0.00004 -0.00022 -0.00032 -0.00030 -0.00007 -0.00017 -0.00014 -0.00032 -0.00036 -0.00029 -0.00024 -0.00028 -0.00021 -0.00030 -0.00033 -0.00027 0.00039 0.00036 0.00048 0.00029 0.00025 0.00038 0.00034 0.00030 0.00043 -0.00008 -0.00013 -0.00003 -0.00020 -0.00024 -0.00014 -0.00010 -0.00014 -0.00004 0.00006 0.00009 -0.00002 0.00001 0.00005 -0.00006 -0.00006 -0.00002 -0.00013 -0.00022 -0.00020 -0.00008 -0.00028 -0.00026 -0.00014 -0.00024 -0.00022 -0.00010 0.00061 0.00069 0.00062 0.00065 0.00073 0.00066 0.00053 0.00061 0.00054 0.00069 0.00082 0.00080 0.00073 0.00085 0.00084 0.00050 0.00062 0.00061 -0.00086 -0.00032 -0.00084 -0.00030 -0.00059 -0.00005 -0.00062 -0.00077 -0.00057 -0.00070 -0.00085 -0.00065 -0.00052 -0.00067 -0.00047 0.00079 0.00024 0.00065 0.00010 0.00058 0.00003 -0.00023 -0.00028 -0.00030 -0.00006 -0.00012 -0.00013 -0.00014 -0.00020 -0.00021 0.00253 0.00289 0.00252 0.00288 0.00261 0.00297 -0.00060 -0.00064 -0.00064 -0.00064 -0.00068 -0.00068 -0.00074 -0.00079 -0.00079 0.00060 0.00033 0.00054 0.00057 0.00030 0.00051 0.00053 0.00026 0.00047 -0.00100 -0.00103 -0.00092 -0.00045 -0.00048 -0.00037 -0.00002 0.00048 -0.00059 -0.00009 -0.00003 0.00012 0.00010 0.00013 0.00027 0.00026 0.00007 0.00021 0.00020 -0.00012 -0.00006 0.00027 -0.00063 -0.00057 -0.00024 0.00071 0.00017 0.00049 -0.00005 0.00063 0.00009 -0.00068 -0.00014 -0.00116 -0.00062 2.64835 1.88419 2.39319 2.36877 2.73038 1.89106 2.39801 2.95719 3.00194 2.92222 2.93282 2.91491 2.92302 2.10891 2.94956 2.91791 2.09287 3.01362 2.93926 2.10531 2.96087 2.86174 2.09795 2.93425 2.09893 2.09398 2.92776 2.94397 2.91701 2.95971 2.08620 2.09053 2.09260 2.08811 2.08517 2.08696 2.92440 2.08977 2.09773 2.08877 2.08364 2.08401 2.86003 2.59162 2.09613 2.08818 2.91265 2.09413 2.08117 2.89480 2.88006 2.08651 2.09383 2.79323 2.07459 2.09628 2.10343 1.89539 1.85597 1.72537 1.88444 1.97418 2.01374 1.92359 1.93455 1.97586 1.81592 1.84804 2.08111 1.86163 1.86665 1.88928 1.95225 1.91191 1.92101 1.91013 1.87910 1.99058 1.96207 1.84893 1.95516 1.81828 1.87564 1.81492 1.99277 1.85593 1.98894 1.92154 1.88489 1.93776 1.90785 1.94392 1.90547 1.89766 1.86962 1.91266 1.90334 1.88455 1.92540 1.87301 1.96396 1.81541 1.96089 1.93076 1.95209 1.93527 1.87067 1.97138 1.91601 1.91921 1.90520 1.89286 1.85543 1.85734 1.91314 1.92362 1.94909 1.94872 1.87242 1.93581 1.92059 1.91400 1.90340 1.91871 1.87016 1.92949 1.95169 1.95543 1.87642 1.86554 1.88125 2.05535 2.11875 2.10906 1.96549 1.88098 1.93633 1.88685 1.91448 1.87660 1.98948 1.86829 1.92137 1.89993 1.90291 1.87845 2.15944 2.05962 2.06411 2.10136 1.97797 2.20371 1.95029 1.94123 1.91739 1.89786 1.89150 1.86282 2.17805 2.09087 2.01352 2.13584 2.11874 2.02806 1.95349 1.91624 1.92827 1.91231 1.88097 1.87041 -0.00758 -3.13167 0.10406 2.23175 -1.99217 3.11087 0.82577 -1.13878 -1.07033 2.92776 0.96321 1.07698 -1.20811 3.11052 -0.71200 -2.88996 1.31663 -2.71571 1.38952 -0.68708 1.36028 -0.81768 -2.89428 0.98681 -1.11635 3.10428 2.89710 0.79395 -1.26861 -1.18447 2.99556 0.93301 -3.05748 -0.96739 1.14688 1.31273 -2.88035 -0.76609 -0.93818 1.15191 -3.01701 1.02787 -3.13593 -1.05382 -3.11098 -0.99159 1.09052 -0.99763 1.12175 -3.07932 -0.62219 -2.73671 1.45668 -2.84345 1.32521 -0.76458 1.32890 -0.78561 -2.87541 3.10973 -0.92328 1.12041 0.97118 -3.06183 -1.01815 -1.09064 1.15953 -3.07997 -3.11313 1.06236 -0.99062 -1.01216 -3.11985 1.11035 1.06870 -1.03899 -3.09198 -0.81667 -2.92591 1.21819 -3.07034 1.10361 -1.03547 1.19075 -0.91849 -3.05757 0.91111 -1.21954 3.02820 -3.10359 1.04895 -0.98650 -1.11660 3.03594 1.00050 0.35332 -1.75704 2.46912 2.53373 0.42338 -1.63365 -1.62879 2.54405 0.48702 1.51919 -1.61645 -0.56302 2.58453 -2.70387 0.44368 -0.94359 1.19312 -3.07553 1.16098 -2.98550 -0.97097 -3.08799 -0.95128 1.06326 0.76286 -2.38713 2.85869 -0.29130 -1.27927 1.85393 2.90497 0.80309 -1.23377 0.80354 -1.29834 2.94799 -1.28758 2.89372 0.85687 1.95686 -1.16601 -2.26585 0.89446 -0.14463 3.01568 0.15768 2.24481 -1.94199 2.27807 -1.91799 0.17840 -1.91811 0.16901 2.26540 0.95102 -1.12854 3.10451 3.06885 0.98929 -1.06084 -1.16873 3.03490 0.98477 -0.85201 1.22412 -3.01762 2.29793 -1.90912 0.13232 -0.09591 3.08912 3.03703 -0.06113 -0.94064 -3.06525 1.15940 1.14343 -0.98118 -3.03972 -3.09514 1.06345 -0.99509 -0.09031 -2.22026 2.03334 3.04567 0.91573 -1.11386 -2.63987 0.53676 -0.49046 2.68617 1.52819 -1.57836 -3.13723 -0.03030 -0.03735 3.06958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000018 0.006436 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.242113e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 23 23 23 24 24 26 26 22 53 21 22 26 54 25 7 10 11 17 8 13 27 9 16 28 12 14 29 15 21 30 14 31 32 18 20 22 15 33 34 35 36 37 38 19 39 40 41 42 43 19 24 44 45 23 46 47 26 25 48 49 25 50 51 52 1.4013 0.9971 1.2665 1.2535 1.4447 1.0007 1.2689 1.5648 1.5888 1.5463 1.552 1.5424 1.5468 1.116 1.5609 1.5441 1.1075 1.5946 1.5554 1.1141 1.5667 1.5143 1.1102 1.5528 1.1107 1.1081 1.5493 1.5579 1.5439 1.5661 1.1039 1.1062 1.1073 1.105 1.1034 1.1044 1.5475 1.1058 1.1101 1.1053 1.1026 1.1028 1.5135 1.3714 1.1092 1.105 1.5413 1.1081 1.1013 1.5318 1.5241 1.1041 1.108 1.4781 1.0978 1.1094 1.1129 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A113 22 26 7 7 7 10 10 11 6 6 6 8 8 13 7 7 7 9 9 16 8 8 8 12 12 14 6 6 6 15 15 21 6 6 6 14 14 31 9 9 9 18 18 20 7 7 7 15 15 33 9 9 9 11 11 35 10 10 10 13 13 37 8 8 8 19 19 39 6 6 6 41 41 42 12 12 19 16 16 16 18 18 44 12 12 12 23 23 46 2 2 10 1 1 3 20 20 20 25 25 48 18 18 25 5 5 23 4 4 4 21 21 51 1 4 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 53 54 10 11 17 11 17 17 8 13 27 13 27 27 9 16 28 16 28 28 12 14 29 14 29 29 15 21 30 21 30 30 14 31 32 31 32 32 18 20 22 20 22 22 15 33 34 33 34 34 11 35 36 35 36 36 13 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 19 24 24 18 44 45 44 45 45 23 46 47 46 47 47 10 26 26 3 12 12 25 48 49 48 49 49 25 50 50 23 24 24 21 51 52 51 52 52 108.6129 106.3179 98.8548 107.9692 113.1105 115.3903 110.1946 110.8532 113.207 104.0489 105.8842 119.2276 106.668 106.9566 108.2529 111.846 109.5423 110.0691 109.4427 107.6676 114.0489 112.4134 105.9358 112.0292 104.1836 107.4639 103.99 114.1751 106.3227 113.9564 110.1047 108.0023 111.0359 109.3116 111.3837 109.1724 108.7159 107.1199 109.5952 109.0588 107.9658 110.3116 107.3105 112.5354 104.013 112.3549 110.6188 111.8442 110.8819 107.1878 112.9663 109.7813 109.961 109.1545 108.4455 106.3046 106.4246 109.6112 110.2133 111.6787 111.6454 107.2836 110.916 110.042 109.6566 109.0573 109.9403 107.1508 110.5509 111.8274 112.0315 107.5135 106.8877 107.7878 117.7767 121.3956 120.8261 112.6274 107.7792 110.9423 108.086 109.6877 107.5286 113.9915 107.0363 110.0895 108.8591 109.0286 107.6296 123.7214 118.0103 118.2676 120.3936 113.339 126.2591 111.7461 111.2326 109.857 108.7399 108.3682 106.7277 124.8003 119.7972 115.3609 122.3755 121.3991 116.1932 111.9184 109.8062 110.4578 109.5547 107.7909 107.1793 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 53 53 54 54 54 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 13 13 13 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 16 16 16 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 14 14 14 29 29 29 8 8 8 12 12 12 29 29 29 6 6 6 21 21 21 30 30 30 6 6 15 15 30 30 6 6 6 31 31 31 32 32 32 9 9 20 20 22 22 9 9 9 18 18 18 22 22 22 9 9 18 18 20 20 7 7 7 33 33 33 34 34 34 8 8 8 39 39 39 40 40 40 12 12 12 24 24 24 12 12 19 19 12 12 12 46 46 46 47 47 47 2 2 2 10 10 10 20 20 48 48 49 49 18 18 50 1 1 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 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 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 22 22 26 26 26 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 3 12 21 51 52 8 13 27 8 13 27 8 13 27 15 21 30 15 21 30 15 21 30 14 31 32 14 31 32 14 31 32 41 42 43 41 42 43 41 42 43 9 16 28 9 16 28 9 16 28 15 33 34 15 33 34 15 33 34 12 14 29 12 14 29 12 14 29 19 39 40 19 39 40 19 39 40 18 20 22 18 20 22 18 20 22 11 35 36 11 35 36 11 35 36 13 37 38 13 37 38 13 37 38 2 26 2 26 2 26 9 35 36 9 35 36 9 35 36 19 24 19 24 19 24 23 46 47 23 46 47 23 46 47 1 3 1 3 1 3 10 37 38 10 37 38 10 37 38 18 44 45 18 44 45 18 44 45 16 44 45 16 44 45 25 50 25 50 25 48 49 25 48 49 25 48 49 4 51 52 4 51 52 5 24 5 24 5 24 5 23 5 -0.4252 -179.4414 5.9626 127.8586 -114.1449 178.2219 47.3073 -65.2607 -61.3316 167.7538 55.1857 61.7129 -69.2018 178.2302 -40.7659 -165.5524 75.471 -155.5722 79.6413 -39.3353 77.9562 -46.8303 -165.8069 56.519 -63.9856 177.8374 165.9736 45.4691 -72.708 -67.8904 171.605 53.428 -175.183 -55.4235 65.7136 75.2267 -165.0138 -43.8767 -53.7502 66.0093 -172.8536 58.9112 -179.6551 -60.363 -178.232 -56.7983 62.4938 -57.1428 64.2909 -176.417 -35.6715 -156.8225 83.434 -162.9344 75.9146 -43.8289 76.1214 -45.0296 -164.7731 178.1793 -52.8923 64.1964 55.6555 -175.4161 -58.3274 -62.4837 66.4447 -176.4666 -178.3724 60.8638 -56.7576 -57.993 -178.7568 63.6218 61.2354 -59.5285 -177.1499 -46.779 -167.6308 69.802 -175.9011 63.2471 -59.32 68.2385 -52.6133 -175.1805 52.1676 -69.9139 173.4678 -177.8601 60.0584 -56.5599 -64.0069 173.9116 57.2934 20.2038 -100.7178 141.424 145.1305 24.2089 -93.6494 -93.3511 145.7273 27.869 87.0924 -92.5975 -32.2104 148.0997 -154.8865 25.4236 -54.0279 68.4047 -176.1819 66.559 -171.0084 -55.595 -176.8989 -54.4663 60.9471 43.6638 -136.7859 163.7538 -16.6959 -73.3299 106.2204 166.4553 46.0296 -70.6727 46.0427 -74.3829 168.9148 -73.7651 165.8093 49.107 111.9747 -66.9729 -129.9683 51.0841 -8.4364 172.616 9.0686 128.6547 -111.2313 130.5604 -109.8536 10.2605 -109.8572 9.7289 129.8429 54.455 -64.6794 177.8443 175.7996 56.6651 -60.8112 -66.9933 173.8723 56.396 -48.7596 70.1961 -172.8444 131.6874 -109.3569 7.6026 -5.4942 176.966 174.0425 -3.4973 -53.893 -175.6323 66.4229 65.5063 -56.2329 -174.1777 -177.3419 60.9189 -57.026 -5.1676 -127.2078 116.4864 174.5402 52.5 -63.8057 -151.2943 30.7442 -28.1292 153.9093 87.5226 -90.4389 -179.7109 -1.7279 -2.0735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:17,19,16,13,15,23,14,11,20,24,26,18,25,8,7,9,10,21,22,6,12,4,5,2,1,3/CRV:10.3,12.3,13.3,18.3,19.3,23.1,24.1,26.1/rA:54OO1O1OO1CCCCCCCCCCCCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s6;s9;s7;s9s11;s10s13;s8;s6;s12;s16s18;s12;s2s10;s1s3s12;s20;s18;s5s23s24;s4s21;s7;s8;s9;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s23;s23;s24;s26;s26;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4857928 0.1045541 0.0981850 -10.04953 -9.98416 -9.97478 -9.95478 -9.94600 -9.93614 -9.92195 -9.92022 -9.90813 -9.90503 -9.90436 -9.90319 -9.90183 -9.89978 -9.89965 -9.89955 -9.89599 -9.89456 -9.89016 -9.88828 -9.88108 -1.05598 -0.98239 -0.97073 -0.95796 -0.94806 -0.81416 -0.79769 -0.74584 -0.73771 -0.71190 -0.69991 -0.68602 -0.66861 -0.65722 -0.63579 -0.62103 -0.60786 -0.58151 -0.57533 -0.54776 -0.54452 -0.52798 -0.51309 -0.49647 -0.48300 -0.48099 -0.46375 -0.45312 -0.44847 -0.44495 -0.44187 -0.43499 -0.42645 -0.41940 -0.41054 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22.69689 22.71777 22.73017 22.75075 22.75846 22.77472 22.78432 41.46896 41.49523 41.55630 41.55925 41.57456 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 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0.02708 0.07653 -0.00076 0.03779 -0.01071 0.00043 -0.00356 -0.01568 0.00780 -0.00943 0.00972 -0.00467 -0.01655 -0.00297 -0.00558 0.00158 0.00373 -0.00062 -0.00897 -0.02402 -0.00160 -0.01736 0.02913 0.02416 -0.01125 -0.00169 -0.02011 -0.01378 0.00797 0.04094 0.07741 -0.02849 0.00297 0.00490 0.00145 0.00485 -0.00247 0.00185 -0.03513 -0.00063 0.00177 -0.00212 0.00171 0.00312 0.02681 -0.87347 0.19251 0.11845 -0.26142 0.10914 0.14064 0.02952 0.02156 -0.18281 -0.53408 0.64604 -0.40897 0.00018 0.17320 0.02706 -0.32570 -0.08533 -0.21186 0.09995 -0.55286 -0.10792 -0.06325 0.03172 0.34752 0.01252 0.29590 -0.20541 0.05694 0.05973 0.28738 -0.20716 0.01246 -0.01309 -0.16977 0.25308 -0.18822 -0.05682 0.12070 0.00997 0.15610 0.07119 0.23776 -0.11433 0.02108 -0.01168 -0.00491 0.06818 0.06310 0.29895 0.22002 -0.04078 0.01830 -0.06938 0.16696 0.02361 -0.23615 -0.03556 -0.11259 -0.16660 -0.04729 0.08514 0.06571 0.01407 0.07701 -0.05625 0.01823 0.00772 -0.42620 -0.04965 0.01725 0.03822 -0.03463 -0.24797 0.23126 -0.18260 -0.03800 -0.30729 -0.03547 0.39166 0.31929 -0.05579 -0.20806 -0.19440 -0.19664 -0.12001 0.08446 -0.06681 -0.02223 -0.13197 -0.00278 -0.06458 -0.12025 0.00441 -0.02671 -0.07072 0.03564 -0.03626 -0.08873 0.06708 0.01271 0.00774 -0.01998 -0.05283 -0.05804 -0.07747 0.05111 0.00190 -0.08396 -0.01776 0.01041 -0.00252 -0.00060 -0.04212 -0.03126 0.01008 0.05188 -0.04030 -0.02012 -0.01759 -0.02546 -0.18132 -0.13925 0.56398 0.62674 0.13902 -0.31340 -0.34685 0.49317 -0.09227 -1.10426 -0.96533 0.57122 -0.18128 -0.17717 -0.12327 -0.59615 0.27526 -0.36384 -0.44354 0.00331 0.20955 -0.28377 -0.10714 0.01207 -0.28250 0.33887 0.01600 -0.22157 0.19595 -0.18077 0.21261 -0.19945 -0.28422 0.18342 -0.06034 0.29112 -0.14759 0.03614 -0.14560 -0.02471 -0.11644 -0.09119 -0.06076 -0.00138 0.01899 0.13449 -0.14172 0.14715 -0.03900 -0.35306 -0.10539 0.23828 -0.12619 -0.06064 -0.16228 0.06890 -0.01651 0.04996 0.04784 -0.03231 -0.03495 0.09148 0.06643 -0.39947 0.02463 -0.01886 0.01202 0.00274 -0.00507 0.00992 -0.00153 0.01447 -0.00064 -0.03300 -0.01136 -0.00848 0.00784 -0.00771 -0.00532 -0.01849 0.01863 0.00860 0.00619 0.01892 -0.00518 0.00431 0.01022 0.00319 0.00479 0.00018 -0.01615 0.00731 0.00549 0.00003 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -1.6880 0.1111 -1.3040 2.1359 -202.2724 -150.3404 -154.4763 -11.6977 30.8262 -4.7514 -33.2427 18.6893 14.5534 -11.6977 30.8262 -4.7514 -171.2903 18.2416 9.7592 71.0359 52.8767 9.6965 -6.2366 -23.4197 14.6382 -18.0392 -13124.6462 -1998.4528 -1046.9704 -324.1337 1155.3724 -118.4075 -39.8476 80.8495 -77.8769 -2354.3445 -2101.9666 -453.3058 -50.6501 7.1429 -68.2056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:17,19,16,13,15,23,14,11,20,24,26,18,25,8,7,9,10,21,22,6,12,4,5,2,1,3/CRV:10.3,12.3,13.3,18.3,19.3,23.1,24.1,26.1/rA:54OO1O1OO1CCCCCCCCCCCCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s6;s9;s7;s9s11;s10s13;s8;s6;s12;s16s18;s12;s2s10;s1s3s12;s20;s18;s5s23s24;s4s21;s7;s8;s9;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s23;s23;s24;s26;s26;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4668146 0.1023047 0.0958935 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= 300 300 301 302 302 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 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= 22578 NPrTT= 114156 LenC2= 19384 LenP2D= 60644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.83D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 297 298 299 299 299 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1190.97759377677 -1191.18038669074 -0.202792913971 -1191.36071912003 -0.180332429293 -1190.11491326762 1.245805852415 -1191.47136727864 -1.356454011019 -1191.58164733086 -0.110280052217 -1191.58993526592 -0.008287935069 -1191.59036789906 -0.000432633132 -1191.59038038064 -0.000012481586 -1191.59041004565 -0.000029665009 -1191.59117278942 -0.000762743766 -1191.59118450461 -0.000011715194 -1191.59118101703 0.000003487584 -1191.59118490154 -0.000003884508 -1191.59118504842 -0.000000146885 -1191.59118505107 -0.000000002651 -1191.59118505163 -0.000000000555 -1191.59118505164 -0.000000000010 -1191.59118505165 -0.000000000017 -1191.59118505 19 1.187443019050e+03 -7.858166287191e+03 2.940377821603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 402653184 MDV= 402447979 LenX= 402447979 LenY= 402347682 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. -6.64109923e-01 4.36921936e-02 -5.13030943e-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 8 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 0.010370221 -0.026104710 0.008813116 -0.028546672 0.007965706 0.031499353 -0.014159248 0.021524966 0.040648998 -0.012212846 -0.028806154 0.006513749 0.052643740 0.002254821 -0.027235779 0.008018514 -0.010835943 -0.000142437 0.008996779 0.001846900 0.005983457 -0.001260124 -0.000103150 -0.005464862 -0.010237432 0.003980527 0.005144315 -0.009550133 0.007163088 -0.002047221 0.001663327 0.000500271 0.001105002 0.002859645 -0.015240567 -0.011626301 0.004089436 0.007841959 0.000600244 0.004629775 0.000956447 0.001429260 -0.003073782 0.013441517 -0.002584919 -0.005735922 -0.001921932 0.003870623 0.001227990 0.002816582 -0.001898090 -0.019535986 0.019150675 0.007734486 0.005049798 0.003957964 -0.003903960 -0.002362617 0.000750425 -0.011133704 0.022962811 -0.001933705 -0.022122968 -0.003778971 0.001302512 -0.028643045 -0.001769635 -0.003029686 -0.009037498 0.012064086 -0.018770206 -0.006400165 -0.027561555 0.008642729 0.018851096 -0.001967008 0.004615023 0.002254723 -0.000719025 -0.004124474 -0.007951707 0.001174650 -0.001960544 0.008014759 0.003975803 0.002889360 -0.006696753 0.006113713 -0.005075356 -0.006327418 -0.000995922 0.002399317 -0.008231936 -0.003495050 -0.007562923 0.002174061 0.002778696 0.005865936 -0.001300203 0.002190846 0.001448892 0.006422993 0.000140861 -0.001604588 0.007931512 0.004329236 -0.004914476 -0.002873014 -0.005909112 -0.005292414 0.003122942 -0.003131887 0.002790538 -0.004486223 -0.003863891 0.004971133 0.002238112 0.000151637 0.000230951 -0.007934126 -0.004703498 -0.003983281 0.000163042 0.006857539 -0.000299296 0.000723570 -0.004131928 0.003918324 0.001368722 -0.003112573 -0.003022364 0.007970582 0.007397663 0.001709959 -0.002212800 -0.002592402 0.004013468 -0.005925239 -0.002990761 0.000455016 0.005146630 0.005309770 -0.003787913 -0.001894374 -0.000722286 -0.002530650 0.007462313 0.003266317 0.005973913 -0.002097135 0.006233910 -0.005625208 -0.001664735 0.007869408 0.005419554 -0.014464257 0.000166544 -0.001821366 0.013553375 -0.014412449 0.007552434 0.005559833 0.052643740 0.010523627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1191.62473641106 -1191.62476754550 -0.000031134445 -1191.62476670109 0.000000844415 -1191.62476781341 -0.000001112322 -1191.62476790961 -0.000000096205 -1191.62476792497 -0.000000015360 -1191.62476792675 -0.000000001777 -1191.62476792698 -0.000000000226 -1191.62476792700 -0.000000000022 -1191.62476793 9 1.185770066826e+03 -7.789850186820e+03 2.906863296548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 402653184 MDV= 402447979 LenX= 402447979 LenY= 402347682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832471 -18.787086 -18.780048 -18.757811 -18.747504 -10.058369 -10.003472 -9.983149 -9.960195 -9.959921 -9.947203 -9.933173 -9.931894 -9.927217 -9.915494 -9.913882 -9.912969 -9.912526 -9.912161 -9.912072 -9.910604 -9.907737 -9.905477 -9.905433 -9.902401 -9.890588 -1.039230 -0.978725 -0.956484 -0.939487 -0.925895 -0.812732 -0.794528 -0.746705 -0.737591 -0.711214 -0.700546 -0.684604 -0.669074 -0.657334 -0.634857 -0.621280 -0.606423 -0.584957 -0.574339 -0.551175 -0.546267 -0.529697 -0.514392 -0.497391 -0.484600 -0.481081 -0.462870 -0.448324 -0.446669 -0.441164 -0.438462 -0.433158 -0.426780 -0.418034 -0.412199 -0.408969 -0.404677 -0.402586 -0.388461 -0.387038 -0.378008 -0.372353 -0.369164 -0.364011 -0.361215 -0.358913 -0.355051 -0.347966 -0.344132 -0.338092 -0.335794 -0.328882 -0.325568 -0.324958 -0.319041 -0.312311 -0.306634 -0.303078 -0.299586 -0.294530 -0.293835 -0.285884 -0.283727 -0.282933 -0.273720 -0.261448 -0.254051 -0.234833 -0.227949 -0.221222 -0.194316 -0.098388 -0.085220 -0.072431 0.004627 0.024068 0.048386 0.053390 0.062288 0.067064 0.070591 0.078461 0.079768 0.085753 0.093288 0.098001 0.103835 0.107619 0.110478 0.113806 0.117209 0.118713 0.122860 0.123171 0.125638 0.133722 0.138619 0.144240 0.146204 0.148701 0.152061 0.152917 0.157112 0.159224 0.163986 0.164190 0.171405 0.174542 0.177973 0.183877 0.190110 0.195216 0.197130 0.204268 0.207703 0.210388 0.214943 0.218131 0.222007 0.226528 0.230840 0.235491 0.241671 0.247059 0.249716 0.253087 0.256190 0.269538 0.274082 0.279082 0.284351 0.287659 0.291563 0.296542 0.299284 0.305569 0.318037 0.326445 0.329104 0.330115 0.334879 0.335996 0.343597 0.347856 0.355373 0.359945 0.368879 0.373667 0.383992 0.387948 0.393026 0.404648 0.407977 0.414209 0.420948 0.426460 0.431043 0.436200 0.438784 0.444784 0.455486 0.456325 0.462143 0.469974 0.476847 0.480996 0.485656 0.490165 0.497319 0.502700 0.513722 0.516427 0.518286 0.528654 0.537149 0.548864 0.555127 0.557852 0.568029 0.577048 0.581423 0.585654 0.587895 0.604716 0.622974 0.635723 0.643626 0.652938 0.662965 0.678026 0.700854 0.708815 0.725418 0.731482 0.736168 0.747708 0.769676 0.778405 0.796431 0.799125 0.820513 0.827157 0.836107 0.841984 0.848839 0.853571 0.867063 0.879957 0.881238 0.890658 0.903866 0.909156 0.920729 0.938973 0.944278 0.959177 0.967488 0.977710 0.983418 0.987187 0.990214 1.005182 1.009958 1.021636 1.035301 1.055805 1.063621 1.070606 1.079117 1.087153 1.099136 1.106976 1.119004 1.123647 1.129839 1.140614 1.145703 1.167248 1.178503 1.193747 1.201083 1.220560 1.244885 1.252671 1.259804 1.271605 1.305806 1.308582 1.323751 1.326323 1.350624 1.388126 1.400193 1.444340 1.455370 1.488902 1.549269 1.603467 1.630362 1.649411 1.674781 1.707362 1.717396 1.783519 22.352624 22.435131 22.461503 22.515756 22.544234 22.578382 22.588384 22.594862 22.598812 22.622445 22.636948 22.661565 22.667484 22.670010 22.679748 22.699657 22.712219 22.726048 22.737256 22.755685 22.767873 41.455996 41.492596 41.533882 41.551979 41.565424 29.115590 29.116382 29.117026 29.118688 29.117220 15.956113 15.954620 15.956415 15.956882 15.956756 15.954963 15.958921 15.957755 15.955738 15.956549 15.952602 15.956424 15.956175 15.957350 15.955728 15.955556 15.956840 15.954917 15.957614 15.957181 15.955364 2.503694 2.538663 2.853149 2.621666 2.648640 1.325997 1.367517 1.410344 1.379891 1.438353 1.569947 1.548930 1.537574 1.500930 1.560890 1.415847 1.705795 1.428310 1.422335 1.493689 1.538335 1.460723 1.371153 1.399739 1.500183 1.296018 1.308716 1.316934 1.414480 1.413118 1.307932 1.261366 1.628075 1.410611 1.163784 1.193979 1.380434 1.273893 1.337455 1.516720 1.233191 1.309161 1.636907 1.756865 1.664048 1.583273 1.202492 1.372862 1.226694 1.515331 1.497340 1.452985 1.449628 1.436903 1.418856 1.431779 1.401215 1.286643 1.458929 1.895640 1.765383 1.381716 1.487416 1.898860 1.585457 1.521369 2.041049 1.792510 2.202407 2.212029 2.334916 1.880413 2.038576 2.267612 1.669519 1.622764 1.417031 1.323528 1.257657 1.172765 1.151628 1.234127 1.208929 1.259491 1.100863 1.346783 1.174436 1.449289 1.351933 1.320517 1.457433 1.284684 1.494729 1.225792 1.425002 1.252981 1.501974 1.322797 1.392890 1.659646 1.288371 1.523310 1.311894 1.201283 1.289494 1.340965 1.418751 1.539791 1.463180 1.317351 1.487678 1.543016 1.437402 1.575090 1.346096 1.486333 1.479524 1.599923 1.567637 1.486656 1.609362 1.548730 1.661064 1.329977 1.678733 1.847441 1.704950 1.862661 1.855714 1.409972 1.585116 1.603097 1.556390 1.878587 1.595601 1.641214 1.683776 1.922635 1.989909 1.790208 1.843843 2.053340 1.859967 2.013268 2.074200 1.838646 2.019891 1.911953 1.951657 2.465661 2.353756 2.166699 1.948765 2.212208 1.920876 2.188964 2.041839 2.223033 2.338679 2.996648 2.016616 2.193190 2.029276 1.907734 2.278255 2.239869 2.332945 2.198929 2.348470 2.079821 2.442644 2.381818 2.236590 2.389933 2.338593 2.049111 2.053739 2.187630 2.013430 2.514595 2.136288 2.358123 2.180739 2.124333 2.212699 2.216741 2.138742 2.152732 2.161765 2.252765 2.218919 2.277712 2.156220 2.274442 2.547254 2.465789 2.304025 2.573181 2.361568 2.494293 2.489866 2.648565 2.521534 2.777213 2.752425 2.959723 2.701475 2.532998 2.529184 2.856248 2.879892 2.695119 2.854592 2.769449 2.902205 2.845685 2.925356 2.706778 2.942540 2.937345 2.867644 3.010617 3.020183 2.956978 2.962188 2.901308 2.916456 2.846247 3.039327 2.945801 2.736406 2.825279 2.794732 2.768834 2.839578 2.723301 2.702934 2.911667 2.768762 2.866424 2.809311 2.735141 2.754130 2.832267 2.896493 2.885067 2.849764 3.002555 2.881230 2.827643 2.946156 3.038975 2.860812 3.193966 3.025449 3.082450 3.128712 3.815574 3.411681 4.739252 4.784117 4.993307 4.828327 5.273552 57.415162 57.416241 57.400229 57.415519 57.405979 57.385415 57.412143 57.408567 57.411549 57.405696 57.408897 57.401566 57.381688 57.395312 57.392351 57.377309 57.391675 57.394439 57.395172 57.395422 57.404738 105.851414 105.851444 105.842495 105.840440 105.840618 1.185770066826D+03 PT14940S Sat Jul 8 07:17:11 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13230 0.85938 0.95206 0.87443 1.23377 1.12114 1.12289 0.46832 0.32661 0.31278 1.13249 0.85916 0.97521 0.85804 1.14896 1.20055 1.03801 0.33392 0.38718 0.24309 1.13246 0.85918 0.97140 0.84628 1.04998 1.16742 1.18799 0.35506 0.35221 0.29570 1.13228 0.85953 0.94576 0.88717 0.98284 1.17545 1.31105 0.20067 0.41133 0.49785 1.13247 0.85920 0.97404 0.84797 1.05858 1.35861 0.97554 0.23464 0.44668 0.31704 1.17435 0.81384 0.72289 0.51170 0.84085 0.87882 0.86281 -0.04058 -0.01971 -0.17040 1.17429 0.81387 0.71880 0.59936 0.87862 0.86003 0.89899 0.03056 0.04176 0.11407 1.17425 0.81388 0.71610 0.61607 0.86855 0.85391 0.92363 0.02959 0.02395 0.13513 1.17434 0.81390 0.71847 0.62746 0.83152 0.87650 0.90123 -0.02353 0.06959 0.16450 1.17424 0.81388 0.72127 0.61992 0.88273 0.87677 0.90893 0.05096 0.03426 0.21004 1.17425 0.81405 0.72070 0.65689 0.87183 0.90005 0.90667 0.12836 0.16307 0.22467 1.17425 0.81367 0.71753 0.64393 0.88937 0.89033 0.84721 0.03792 -0.07781 -0.04070 1.17423 0.81414 0.72107 0.62961 0.85888 0.90357 0.92462 0.08307 0.18231 0.30066 1.17423 0.81407 0.71774 0.66613 0.86616 0.89013 0.92523 0.07857 0.17670 0.22265 1.17424 0.81415 0.72019 0.62983 0.89471 0.85009 0.93428 0.14396 0.10157 0.22077 1.17423 0.81412 0.72186 0.64743 0.86894 0.90287 0.91266 0.05910 0.17863 0.23018 1.17417 0.81420 0.71997 0.73982 0.93657 0.93142 0.86798 0.23970 0.27095 0.15382 1.17446 0.81372 0.75896 0.38365 0.91766 0.88894 0.75075 -0.13217 -0.24189 0.13848 1.17418 0.81409 0.71857 0.70304 0.89349 0.88105 0.93477 0.15638 0.14709 0.23159 1.17423 0.81410 0.72074 0.65709 0.87281 0.90296 0.90730 0.08530 0.19384 0.16983 1.17457 0.81365 0.79166 0.35847 0.83673 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13237 0.85933 0.95370 0.89772 1.24964 1.09820 1.09462 0.49697 0.32855 0.30560 1.13255 0.85913 0.97439 0.87902 1.11910 1.19910 1.04575 0.34082 0.41919 0.27040 1.13253 0.85913 0.97450 0.85983 1.02991 1.18778 1.16073 0.36828 0.36625 0.29823 1.13234 0.85950 0.94708 0.89852 1.12529 1.18714 1.13038 0.37046 0.44890 0.34473 1.13255 0.85913 0.97744 0.86783 1.04263 1.35385 0.96242 0.24138 0.45670 0.33561 1.17442 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0.88403 0.73808 -0.13072 -0.22682 0.13875 1.17422 0.81411 0.71791 0.71544 0.88625 0.87678 0.92833 0.15965 0.14331 0.22448 1.17426 0.81415 0.71937 0.66915 0.86880 0.90294 0.89698 0.08587 0.18092 0.17092 1.17467 0.81368 0.79235 0.40506 0.82105 0.83496 0.78550 0.12620 0.10577 0.05482 1.17470 0.81369 0.80456 0.30918 0.71126 0.77432 0.92458 0.18661 0.07641 0.12449 1.17423 0.81411 0.72200 0.66975 0.86604 0.88890 0.93825 0.09702 0.14677 0.24144 1.17439 0.81390 0.74704 0.63273 0.90334 0.92280 0.79444 0.14183 0.21185 0.23810 1.17464 0.81388 0.79285 0.35044 0.83699 0.93102 0.69251 0.04515 0.02984 0.15120 1.17434 0.81413 0.74160 0.62588 0.83215 0.87589 0.90936 0.12356 0.14342 0.14223 0.51633 0.27221 0.51505 0.20012 0.51325 0.27197 0.51431 0.24637 0.51331 0.28260 0.51488 0.26979 0.51638 0.27009 0.51552 0.24249 0.51632 0.25171 0.51648 0.25712 0.51130 0.22541 0.51566 0.26910 0.51590 0.25343 0.51375 0.27230 0.51108 0.26292 0.51392 0.24939 0.51138 0.23825 0.50418 0.23461 0.51382 0.25257 0.51283 0.27122 0.51371 0.24867 0.50834 0.24722 0.50520 0.23826 0.51041 0.22943 0.50972 0.25231 0.50680 0.26808 0.47041 0.14929 0.46921 0.16481 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 O 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 -0.416701 -0.239438 -0.237164 -0.444330 -0.229547 0.379491 -0.098328 -0.160994 -0.142744 -0.233559 -0.539727 0.114865 -0.561174 -0.506593 -0.473400 -0.488628 -0.824157 0.541054 -0.640478 -0.483367 0.085942 0.100189 -0.558502 -0.580402 0.181461 -0.382565 0.211461 0.284829 0.214786 0.239318 0.204089 0.215328 0.213529 0.241988 0.231970 0.226396 0.263291 0.215242 0.230668 0.213951 0.226000 0.236687 0.250367 0.261212 0.233608 0.215954 0.237617 0.244436 0.256545 0.260162 0.237967 0.225117 0.380302 0.365979 0.00000 -3.84875043e-01 3.36554957e-01 -1.11077319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9783 0.8554 -0.2823 1.3298 -223.4434 -151.7459 -154.0839 -13.3006 16.8622 -7.1818 -47.0190 24.6785 22.3405 -13.3006 16.8622 -7.1818 -55.9211 30.2462 12.1196 71.7913 82.5158 79.9232 -6.3056 -23.1265 19.2131 4.1709 -15074.2030 -2088.4890 -1069.8869 -506.3160 506.0985 -148.7980 -47.4056 48.4696 -85.7225 -2448.3726 -2165.8065 -468.6953 -178.4678 -42.0888 -72.0673 0 -1191.6247679 8.741E-9 3.661E-5 -34.9574841,18.347884,16.6096002,-9.8886432,12.5366102,-5.3395046 C01 [X(C21H28O5)] -0.384875 0.336555 -0.1110773 @ 0.000051725 -0.000112988 -0.000002646 0.000037636 -0.000037217 -0.000045852 -0.000021053 0.000007700 -0.000001810 -0.000023504 -0.000059567 0.000005952 0.000034505 0.000004280 -0.000044661 -0.000129185 0.000071289 0.000004985 0.000020457 -0.000001914 -0.000007661 0.000018933 0.000000253 0.000013894 -0.000050783 0.000045793 -0.000037721 0.000137404 -0.000106954 0.000002923 0.000028793 -0.000022361 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0.000002240 -0.000004688 0.000002849 0.000005578 -0.000001444 0.000016233 0.000000996 -0.000005690 0.000001216 0.000003833 0.000003188 0.000004572 -0.000003138 -0.000000141 0.000000780 0.000000455 0.000001922 -0.000019019 0.000027175 -0.000001849 0.000014965 0.000020414 0.000009249 -0.000000249 -0.000010501 -0.000013424 -0.000010614 -0.000008475 0.000009813 -0.000009088 -0.000014559 -0.000007366 -0.000000621 -0.000002453 0.000012455 0.000002904 -0.000006745 0.000017938 -0.000039271 0.000000408 -0.000000851 0.000037405 0.000042494 -0.000065078 -0.000007045 0.000018392 -0.000008906 -0.000031174 0.000002313 0.000057576 332.22169999999977 AuxInfo=1/0/N:17,19,16,13,15,23,14,11,20,24,26,18,25,8,7,9,10,21,22,6,12,4,5,2,1,3/CRV:10.3,12.3,13.3,18.3,19.3,23.1,24.1,26.1/rA:54OO1O1OO1CCCCCCCCCCCCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s6;s9;s7;s9s11;s10s13;s8;s6;s12;s16s18;s12;s2s10;s1s3s12;s20;s18;s5s23s24;s4s21;s7;s8;s9;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s23;s23;s24;s26;s26;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000133649 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H28O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:17,19,16,13,15,23,14,11,20,24,26,18,25,8,7,9,10,21,22,6,12,4,5,2,1,3/CRV:10.3,12.3,13.3,18.3,19.3,23.1,24.1,26.1/rA:54OO1O1OO1CCCCCCCCCCCCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s6;s9;s7;s9s11;s10s13;s8;s6;s12;s16s18;s12;s2s10;s1s3s12;s20;s18;s5s23s24;s4s21;s7;s8;s9;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s23;s23;s24;s26;s26;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25306.inp" -scrdir="/scratch/" chk=000133649-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 000133649 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 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000039 0.021861 0.004147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.309916e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2505.5920005669 316 736 316 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C21H28O5 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 0 332.22169999999977 AuxInfo=1/0/N:17,19,16,13,15,23,14,11,20,24,26,18,25,8,7,9,10,21,22,6,12,4,5,2,1,3/CRV:10.3,12.3,13.3,18.3,19.3,23.1,24.1,26.1/rA:54OO1O1OO1CCCCCCCCCCCCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s6;s9;s7;s9s11;s10s13;s8;s6;s12;s16s18;s12;s2s10;s1s3s12;s20;s18;s5s23s24;s4s21;s7;s8;s9;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s23;s23;s24;s26;s26;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4668146 0.1023047 0.0958935 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= 22578 NPrTT= 114156 LenC2= 19384 LenP2D= 60644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.83D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 297 298 299 299 299 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1191.03799646075 -1191.22242064768 -0.184424186926 -1191.35235995512 -0.129939307447 -1190.29550795847 1.056851996649 -1191.53817599513 -1.242668036657 -1191.60400576092 -0.065829765788 -1191.62314844731 -0.019142686393 -1191.62387864901 -0.000730201698 -1191.62399449781 -0.000115848797 -1191.62401257111 -0.000018073303 -1191.62475059317 -0.000738022063 -1191.62475990829 -0.000009315116 -1191.62475525025 0.000004658036 -1191.62476086583 -0.000005615572 -1191.62476108514 -0.000000219312 -1191.62476108893 -0.000000003791 -1191.62476109125 -0.000000002317 -1191.62476109138 -0.000000000133 -1191.62476109148 -0.000000000103 -1191.62476109 19 1.185770072702e+03 -7.789850089386e+03 2.906863255026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 402653184 MDV= 402447451 LenX= 402447451 LenY= 402347154 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= 402652324 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= 750000000 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= 2.12D-14 1.00D-09 XBig12= 4.34D+02 1.24D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.92D+02 2.94D+00. 162 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 4.18D-01 4.29D-02. 162 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 2.00D-04 8.60D-04. 91 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 1.77D-08 8.04D-06. 7 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.82D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 2.41D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 749 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.125 -3.361 216.262 -20.755 4.635 185.810 476.505 -19.647 377.605 -75.293 24.686 377.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14739.900S Sat Jul 8 08:18:58 2017 -18.83247 -18.78708 -18.78005 -18.75781 -18.74751 -10.05837 -10.00347 -9.98315 -9.96019 -9.95992 -9.94720 -9.93317 -9.93189 -9.92722 -9.91549 -9.91388 -9.91297 -9.91253 -9.91216 -9.91207 -9.91060 -9.90774 -9.90548 -9.90543 -9.90240 -9.89059 -1.03923 -0.97873 -0.95648 -0.93949 -0.92589 -0.81273 -0.79453 -0.74670 -0.73759 -0.71122 -0.70055 -0.68460 -0.66907 -0.65733 -0.63486 -0.62128 -0.60642 -0.58496 -0.57434 -0.55117 -0.54627 -0.52970 -0.51439 -0.49739 -0.48460 -0.48108 -0.46287 -0.44832 -0.44667 -0.44116 -0.43846 -0.43316 -0.42678 -0.41803 -0.41220 -0.40897 -0.40468 -0.40259 -0.38846 -0.38704 -0.37801 -0.37235 -0.36916 -0.36401 -0.36121 -0.35891 -0.35505 -0.34797 -0.34413 -0.33809 -0.33579 -0.32888 -0.32557 -0.32496 -0.31904 -0.31231 -0.30663 -0.30308 -0.29959 -0.29453 -0.29383 -0.28588 -0.28373 -0.28293 -0.27372 -0.26145 -0.25405 -0.23483 -0.22795 -0.22122 -0.19432 -0.09839 -0.08522 -0.07243 0.00463 0.02407 0.04839 0.05339 0.06229 0.06706 0.07059 0.07846 0.07977 0.08575 0.09329 0.09800 0.10384 0.10762 0.11048 0.11381 0.11721 0.11871 0.12286 0.12317 0.12564 0.13372 0.13862 0.14424 0.14620 0.14870 0.15206 0.15292 0.15711 0.15922 0.16399 0.16419 0.17140 0.17454 0.17797 0.18388 0.19011 0.19522 0.19713 0.20427 0.20770 0.21039 0.21494 0.21813 0.22201 0.22653 0.23084 0.23549 0.24167 0.24706 0.24972 0.25309 0.25619 0.26954 0.27408 0.27908 0.28435 0.28766 0.29156 0.29654 0.29929 0.30557 0.31804 0.32645 0.32910 0.33011 0.33488 0.33600 0.34360 0.34786 0.35537 0.35995 0.36888 0.37367 0.38399 0.38795 0.39303 0.40465 0.40798 0.41421 0.42095 0.42646 0.43104 0.43620 0.43879 0.44478 0.45549 0.45633 0.46214 0.46998 0.47685 0.48099 0.48565 0.49017 0.49732 0.50270 0.51372 0.51643 0.51829 0.52865 0.53715 0.54886 0.55513 0.55785 0.56803 0.57705 0.58142 0.58565 0.58789 0.60472 0.62297 0.63573 0.64363 0.65294 0.66296 0.67803 0.70085 0.70881 0.72542 0.73148 0.73617 0.74771 0.76967 0.77840 0.79643 0.79912 0.82051 0.82716 0.83611 0.84199 0.84884 0.85357 0.86706 0.87995 0.88124 0.89066 0.90387 0.90916 0.92073 0.93897 0.94428 0.95918 0.96749 0.97771 0.98342 0.98719 0.99021 1.00518 1.00996 1.02164 1.03530 1.05581 1.06362 1.07061 1.07912 1.08715 1.09914 1.10698 1.11900 1.12365 1.12984 1.14061 1.14570 1.16725 1.17850 1.19375 1.20108 1.22056 1.24488 1.25267 1.25981 1.27161 1.30580 1.30858 1.32375 1.32632 1.35062 1.38813 1.40019 1.44434 1.45537 1.48890 1.54927 1.60347 1.63036 1.64941 1.67478 1.70736 1.71739 1.78352 22.35262 22.43513 22.46150 22.51576 22.54423 22.57838 22.58838 22.59486 22.59881 22.62244 22.63695 22.66156 22.66748 22.67001 22.67975 22.69966 22.71222 22.72605 22.73726 22.75569 22.76787 41.45600 41.49260 41.53388 41.55198 41.56542 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 O 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 -0.416707 -0.239441 -0.237174 -0.444339 -0.229545 0.379461 -0.098299 -0.161057 -0.142655 -0.233545 -0.539730 0.114807 -0.561161 -0.506619 -0.473427 -0.488611 -0.824157 0.541039 -0.640484 -0.483369 0.085946 0.100240 -0.558505 -0.580369 0.181461 -0.382559 0.211454 0.284831 0.214769 0.239331 0.204100 0.215337 0.213526 0.241983 0.231981 0.226397 0.263295 0.215245 0.230666 0.213946 0.226000 0.236689 0.250364 0.261209 0.233604 0.215955 0.237616 0.244436 0.256548 0.260152 0.237967 0.225118 0.380301 0.365979 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 26 O O O O O C C C C C C C C C C C C C C C C C C C C C -0.036407 -0.239441 -0.237174 -0.078361 -0.229545 0.379461 0.113155 0.123774 0.072114 0.005786 -0.120293 0.114807 -0.105652 -0.048241 0.005113 -0.043999 -0.111103 0.541039 -0.145671 -0.029798 0.085946 0.100240 -0.057522 -0.320217 0.181461 0.080526 0.00000 -3.84315129e-01 3.38349602e-01 -1.07409913e-01 3.05124830e+02 -3.36112337e+00 2.16261748e+02 -2.07548588e+01 4.63465234e+00 1.85810025e+02 -8.2530 -0.0003 0.0002 0.0005 7.9669 9.3375 28.0412 34.7347 46.5064 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 27.9073 34.6792 46.4978 50.2566 56.8318 73.0923 96.6661 121.0429 136.1608 147.5341 163.8737 171.7522 184.6836 197.0218 202.7250 214.3758 232.7663 251.1453 277.4524 283.4318 307.0554 318.1815 324.9710 337.5040 360.4823 376.8445 383.5676 398.9870 417.1729 425.3129 433.1629 464.2353 486.2446 493.9915 507.4948 518.2181 548.1636 555.9585 562.1297 604.6629 621.3131 637.3822 651.2708 662.5286 681.1966 697.5039 733.8457 760.8058 772.4818 813.1521 822.2041 832.1277 846.8664 863.1580 875.4786 899.0092 907.3666 918.3602 931.4842 942.5317 949.8705 970.7496 986.5885 1000.6208 1004.3175 1011.3757 1013.5912 1027.6282 1028.7923 1039.6578 1040.6519 1058.1472 1075.6010 1080.3682 1093.5341 1108.9810 1116.2119 1122.3455 1126.8817 1135.3392 1161.9337 1169.5084 1178.9035 1179.4992 1185.3375 1191.8952 1208.4999 1219.6441 1233.1363 1235.6215 1241.8801 1250.8612 1252.5897 1258.9082 1274.0925 1277.5949 1284.4204 1291.8111 1297.1726 1305.3878 1319.9038 1326.1551 1327.3539 1330.8498 1335.7382 1339.4540 1341.3897 1352.3210 1355.9287 1361.3813 1371.5382 1387.4417 1405.4990 1443.0127 1444.3989 1448.8192 1458.4163 1464.0900 1468.9827 1470.3381 1474.8269 1478.4754 1493.2573 1495.0698 1587.1377 1603.6970 1625.0579 1625.8971 2905.5053 2931.6322 2939.1048 2955.8340 2965.2544 2973.0722 2974.4039 2989.3242 2991.1439 2993.8208 2995.2503 2997.3619 2998.6277 3002.9777 3017.0152 3020.8560 3041.9102 3048.3065 3050.6852 3056.5715 3068.6122 3079.9745 3083.4511 3086.8845 3100.4272 3122.6726 3410.2318 3491.8306 7.0734 6.2979 7.4742 5.5228 5.8534 4.4547 3.3620 3.7062 2.4741 3.0211 3.9991 3.1727 3.2946 2.5219 3.0919 2.2231 3.1578 2.1453 2.7781 2.9505 3.0771 4.0487 4.1384 3.3600 3.1775 3.7354 2.8566 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