Gaussian 09 GINC-KIMIK2029 CBGUSER 000102133 EM64L-G09RevD.01 27-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 300.2228999999998 0 1 AuxInfo=1/0/N:24,20,18,14,11,16,12,21,17,19,13,22,9,23,5,10,4,15,7,8,6,2,3,1/CRV:12.3,14.3,18.3,22.1,23.1,24.1/rA:54O1O1O1CCCCCCCCCCCC3CCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s6;s5;s4;s6;s9s11;s1s7s13;s10s12;s8;s6;s9;s8;s17;s2s10;s3s19s21;s22;s4;s5;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7145.inp" -scrdir="/scratch/" chk=000102133.chk nprocshared=4 mem=7GB #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 000102133 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 4 4 4 4 5 5 5 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 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 24 24 24 15 22 23 5 6 12 25 7 11 26 10 13 18 8 15 27 9 17 20 14 19 28 16 22 29 14 30 31 16 32 33 15 34 35 36 37 38 39 21 40 41 42 43 44 23 45 46 47 48 49 23 50 51 24 52 53 54 1.2305 1.2301 1.2304 1.5334 1.5447 1.5263 1.103 1.5541 1.5317 1.0955 1.544 1.5285 1.5513 1.5727 1.5486 1.1011 1.5725 1.5668 1.5492 1.5353 1.5361 1.1008 1.5419 1.4976 1.099 1.5208 1.0962 1.0968 1.5378 1.0947 1.0956 1.5238 1.0961 1.0951 1.0968 1.0973 1.095 1.0965 1.5245 1.0984 1.0966 1.0962 1.0944 1.0943 1.5139 1.0957 1.0939 1.0934 1.0964 1.0936 1.512 1.0952 1.0944 1.5047 1.0929 1.0909 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 5 5 5 6 6 12 4 4 4 7 7 11 4 4 4 10 10 13 5 5 5 8 8 15 7 7 7 9 9 17 8 8 8 14 14 19 6 6 6 16 16 22 5 5 5 14 14 30 4 4 4 16 16 32 6 6 6 15 15 34 9 9 9 11 11 36 1 1 7 10 10 10 12 12 38 8 8 8 21 21 40 6 6 6 42 42 43 9 9 9 23 23 45 8 8 8 47 47 48 17 17 17 23 23 50 2 2 10 3 3 19 22 22 22 52 52 53 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 12 25 12 25 25 7 11 26 11 26 26 10 13 18 13 18 18 8 15 27 15 27 27 9 17 20 17 20 20 14 19 28 19 28 28 16 22 29 22 29 29 14 30 31 30 31 31 16 32 33 32 33 33 15 34 35 34 35 35 11 36 37 36 37 37 7 13 13 12 38 39 38 39 39 21 40 41 40 41 41 42 43 44 43 44 44 23 45 46 45 46 46 47 48 49 48 49 49 23 50 51 50 51 51 10 24 24 19 21 21 52 53 54 53 54 54 112.7634 118.5193 106.904 103.4674 108.4668 106.2433 109.2779 111.2348 108.7059 110.0743 109.8234 107.6938 99.3277 108.0586 113.9493 114.6395 111.2979 109.3375 112.7154 110.9932 106.7627 115.4405 106.7039 103.3049 110.4445 109.126 111.3867 109.7115 107.515 108.6195 113.8632 111.3945 108.0151 111.4683 105.4151 106.1423 104.2258 114.9575 110.1116 112.2691 107.3067 107.7266 111.0219 110.2123 110.3878 108.4949 109.9344 106.6768 104.0454 112.0383 111.511 111.2255 110.4718 107.5857 109.968 111.8973 111.0172 107.6575 108.5228 107.6465 113.5792 110.0893 109.0841 109.3599 108.682 105.7387 123.3505 119.4936 116.9275 106.3514 114.0385 109.7851 109.7026 110.3688 106.6191 114.0411 109.7176 110.6874 107.3279 108.6561 106.054 110.7902 112.377 112.6023 106.1793 107.3754 107.1623 109.3755 110.2069 112.1614 107.7408 108.6018 108.6399 112.3648 110.6848 112.3278 106.7085 107.247 107.1929 109.407 109.6539 111.5798 108.6287 109.1262 108.3902 121.646 121.6277 116.7263 121.4585 121.5587 116.9815 109.7786 110.2622 109.436 110.2737 108.4198 108.633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 6 6 6 12 12 12 25 25 25 5 5 5 12 12 12 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 11 11 11 26 26 26 4 4 4 7 7 7 26 26 26 4 4 4 13 13 13 18 18 18 4 4 4 10 10 10 18 18 18 4 4 4 10 10 10 13 13 13 5 5 5 15 15 15 27 27 27 5 5 8 8 27 27 7 7 7 17 17 17 20 20 20 7 7 7 9 9 9 20 20 20 7 7 7 9 9 9 17 17 17 8 8 8 19 19 19 28 28 28 8 8 8 14 14 14 28 28 28 6 6 6 22 22 22 29 29 29 6 6 16 16 29 29 5 5 5 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 6 6 34 34 35 35 8 8 8 40 40 40 41 41 41 9 9 45 45 46 46 17 17 50 50 51 51 2 2 2 10 10 10 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 7 11 26 7 11 26 7 11 26 10 13 18 10 13 18 10 13 18 16 32 33 16 32 33 16 32 33 8 15 27 8 15 27 8 15 27 14 30 31 14 30 31 14 30 31 16 22 29 16 22 29 16 22 29 15 34 35 15 34 35 15 34 35 42 43 44 42 43 44 42 43 44 9 17 20 9 17 20 9 17 20 1 13 1 13 1 13 14 19 28 14 19 28 14 19 28 21 40 41 21 40 41 21 40 41 47 48 49 47 48 49 47 48 49 11 36 37 11 36 37 11 36 37 23 45 46 23 45 46 23 45 46 12 38 39 12 38 39 12 38 39 2 24 2 24 2 24 9 36 37 9 36 37 9 36 37 10 38 39 10 38 39 10 38 39 1 7 1 7 1 7 23 50 51 23 50 51 23 50 51 3 21 3 21 3 21 3 19 3 19 3 19 52 53 54 52 53 54 59.5729 -178.69 -60.2771 -179.3992 -57.6621 60.7508 -59.5407 62.1964 -179.3907 176.4897 -63.6466 58.0837 47.2243 167.0881 -71.1816 -65.3086 54.5552 176.2854 -161.0264 78.7163 -41.9407 -35.3686 -155.6259 83.7171 78.775 -41.4823 -162.1393 179.8838 -48.8589 63.0428 57.4489 -171.2938 -59.3921 -60.9564 70.3009 -177.7974 -179.9194 59.8402 -57.7455 -58.647 -178.8874 63.527 61.0602 -59.1802 -176.7658 -40.8424 -164.1547 73.9706 -155.737 80.9508 -40.9239 79.5257 -43.7865 -165.6612 56.421 -63.1738 176.5327 166.1217 46.5269 -73.7666 -68.114 172.2913 51.9978 179.6102 -61.7936 59.341 68.2945 -173.1093 -51.9747 -59.3693 59.2268 -179.6386 -50.5842 -171.2657 68.8176 -179.5773 59.7412 -60.1755 66.2917 -54.3898 -174.3065 -137.9013 47.6269 -8.0677 177.4605 108.0083 -66.4634 46.2488 -80.8457 162.9607 166.58 39.4855 -76.7081 -75.4693 157.4362 41.2426 142.3031 21.884 -94.8181 21.1741 -99.2451 144.0528 -96.0876 143.4933 26.7912 60.3233 179.5101 -60.7126 -178.548 -59.3612 60.4161 -59.8925 59.2943 179.0716 -49.7786 -172.7869 71.6088 77.2775 -45.7308 -161.3351 -167.9929 68.9988 -46.6055 -63.2033 178.5265 57.3507 168.4099 50.1398 -71.036 54.1312 -64.139 174.6853 20.1734 -100.8627 139.5818 145.2166 24.1805 -95.375 -96.6052 142.3587 22.8032 87.8745 -92.2245 -31.0388 148.8622 -148.9683 30.9327 55.5484 178.9562 -66.0635 176.8029 -59.7893 55.1911 -66.8888 56.519 171.4993 9.2553 133.0339 -109.7716 130.0593 -106.1622 11.0323 -110.5368 13.2418 130.4362 133.6411 -51.6636 -104.213 70.4822 12.0289 -173.2758 -59.6075 -178.6493 61.2506 62.1399 -56.9019 -177.0021 176.4136 57.3717 -62.7284 -156.1022 23.4865 -36.3044 143.2843 81.1959 -99.2155 -144.9394 35.4724 -25.265 155.1468 92.7228 -86.8654 123.0971 -115.2166 4.2177 -56.8039 64.8823 -175.6833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20910 NPrTT= 104790 LenC2= 18554 LenP2D= 58682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.81D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00232 0.00241 0.00306 0.00400 0.00441 0.00602 0.00613 0.00635 0.00718 0.00794 0.00924 0.01000 0.01326 0.01533 0.01771 0.02096 0.02107 0.02346 0.02608 0.02970 0.03302 0.03523 0.03594 0.03946 0.04067 0.04112 0.04177 0.04224 0.04263 0.04418 0.04549 0.04556 0.04687 0.04792 0.04832 0.04898 0.04985 0.05018 0.05131 0.05252 0.05279 0.05335 0.05372 0.05469 0.05551 0.05587 0.05607 0.05645 0.05742 0.05802 0.05902 0.06113 0.06594 0.06820 0.06892 0.06989 0.07057 0.07183 0.07377 0.07418 0.07708 0.07899 0.08131 0.08489 0.08495 0.08667 0.09193 0.09246 0.09408 0.09914 0.10072 0.10468 0.11020 0.11911 0.12561 0.13004 0.13982 0.14270 0.15820 0.15896 0.15946 0.15966 0.15998 0.16000 0.16009 0.16017 0.16084 0.16155 0.16484 0.17451 0.18993 0.19365 0.20336 0.20419 0.21874 0.22090 0.23078 0.24596 0.24899 0.25009 0.25237 0.25300 0.25884 0.26523 0.26779 0.27311 0.27563 0.27661 0.27678 0.27896 0.28179 0.28414 0.28618 0.28898 0.29298 0.29476 0.29807 0.30699 0.30788 0.32036 0.32326 0.33233 0.33429 0.33512 0.33628 0.33795 0.33886 0.33930 0.34007 0.34046 0.34053 0.34085 0.34089 0.34108 0.34134 0.34152 0.34173 0.34185 0.34209 0.34226 0.34243 0.34281 0.34305 0.34334 0.34358 0.34389 0.34404 0.34425 0.34507 0.34633 0.35263 0.39053 0.85777 0.90948 0.91454 RFO step: Lambda=-3.18623660D-07. 1 2 3 0.00084526 0.00000118 0.00000000 0.00000083 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 2.38226 2.38401 2.37979 2.91365 2.95522 2.92453 2.10884 2.97228 2.92205 2.09627 2.99359 2.93337 2.93065 2.96813 2.92078 2.11271 2.98447 2.98109 2.93737 2.92797 2.92912 2.09902 2.95699 2.89667 2.09698 2.91312 2.09144 2.09895 2.95939 2.08589 2.09102 2.90321 2.09876 2.08698 2.09358 2.09418 2.08553 2.08720 2.92551 2.09485 2.08296 2.08741 2.08774 2.08384 2.89622 2.08999 2.09777 2.08169 2.09192 2.08908 2.88570 2.08659 2.09832 2.87964 2.09394 2.08901 2.08085 1.97967 2.07618 1.86339 1.81291 1.85090 1.86686 1.91602 1.95320 1.90330 1.90425 1.90157 1.88465 1.73976 1.88187 1.97345 2.01800 1.93490 1.91150 1.99803 1.94642 1.82045 2.00060 1.86707 1.80899 1.91104 1.89701 1.95216 1.90450 1.89045 1.90824 1.97756 1.95089 1.85147 1.96495 1.85346 1.85440 1.81168 1.99389 1.85882 1.98442 1.92552 1.88525 1.94122 1.91382 1.90474 1.91352 1.92885 1.85990 1.81710 1.95859 1.92914 1.95432 1.93659 1.86941 1.91610 1.90862 1.96901 1.89959 1.87451 1.89464 1.97854 1.90452 1.90664 1.92183 1.89411 1.85399 2.15913 2.09558 2.02845 1.86306 1.90688 1.92419 1.95014 1.94729 1.87256 1.99076 1.91433 1.90529 1.88135 1.92294 1.84331 1.93003 1.94942 1.95359 1.86706 1.86821 1.89154 1.94013 1.95059 1.94619 1.89175 1.88280 1.84847 1.93491 1.91582 1.96090 1.88407 1.89401 1.87148 1.93004 1.95170 1.92435 1.90254 1.89090 1.86211 2.12417 2.11541 2.04360 2.13744 2.15094 1.99478 1.90952 1.94317 1.92791 1.86199 1.89933 1.92029 0.99559 3.11271 -1.08652 3.13489 -1.03117 1.05278 -1.03659 1.08054 -3.11870 3.09107 -1.07955 1.03628 0.81204 2.92461 -1.24274 -1.15261 0.95996 3.07579 -2.82971 1.33644 -0.74913 -0.60955 -2.72659 1.47103 1.34353 -0.77351 -2.85908 3.13554 -0.84035 1.10118 0.98927 -2.98662 -1.04509 -1.06447 1.24282 -3.09884 -3.11342 1.05036 -0.98087 -0.98952 -3.10892 1.14303 1.07487 -1.04454 -3.07577 -0.69899 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-0.00030 -0.00006 -0.00009 -0.00005 -0.00018 -0.00021 -0.00017 0.00003 -0.00018 -0.00007 -0.00011 -0.00032 -0.00021 -0.00002 -0.00023 -0.00011 0.00056 0.00046 0.00045 0.00055 0.00045 0.00044 0.00041 0.00030 0.00030 -0.00015 -0.00017 -0.00022 -0.00011 -0.00014 -0.00018 -0.00015 -0.00018 -0.00022 -0.00008 -0.00048 -0.00027 -0.00017 -0.00058 -0.00036 -0.00012 -0.00053 -0.00031 -0.00003 -0.00004 0.00003 -0.00009 -0.00009 -0.00002 -0.00016 -0.00016 -0.00009 0.00330 -0.00122 0.00327 -0.00125 0.00326 -0.00126 0.00028 0.00028 0.00030 0.00021 0.00020 0.00023 0.00029 0.00029 0.00031 -0.00008 -0.00023 -0.00011 -0.00011 -0.00026 -0.00014 -0.00016 -0.00031 -0.00019 0.00124 0.00089 0.00161 0.00126 0.00088 0.00053 0.00018 -0.00013 0.00008 0.00034 0.00003 0.00024 0.00018 -0.00013 0.00008 -0.00016 0.00022 0.00016 0.00055 -0.00008 0.00031 0.00012 -0.00027 0.00035 -0.00004 0.00016 -0.00022 -0.00558 -0.00559 -0.00531 -0.00109 -0.00110 -0.00082 2.38230 2.38403 2.37980 2.91363 2.95534 2.92443 2.10886 2.97206 2.92210 2.09627 2.99366 2.93297 2.93080 2.96832 2.92073 2.11278 2.98452 2.98110 2.93738 2.92791 2.92909 2.09903 2.95696 2.89674 2.09698 2.91308 2.09140 2.09893 2.95925 2.08588 2.09101 2.90325 2.09886 2.08697 2.09353 2.09416 2.08551 2.08715 2.92547 2.09481 2.08294 2.08741 2.08772 2.08383 2.89602 2.08997 2.09783 2.08167 2.09191 2.08904 2.88554 2.08657 2.09837 2.87956 2.09395 2.08895 2.08081 1.97966 2.07616 1.86341 1.81300 1.85085 1.86682 1.91606 1.95315 1.90320 1.90439 1.90167 1.88452 1.73973 1.88188 1.97328 2.01832 1.93493 1.91133 1.99812 1.94652 1.82045 2.00069 1.86699 1.80873 1.91109 1.89723 1.95203 1.90441 1.89044 1.90819 1.97766 1.95088 1.85144 1.96492 1.85344 1.85439 1.81174 1.99380 1.85889 1.98446 1.92556 1.88516 1.94110 1.91378 1.90476 1.91359 1.92891 1.85991 1.81718 1.95852 1.92916 1.95434 1.93660 1.86936 1.91654 1.90890 1.96918 1.89920 1.87432 1.89428 1.97846 1.90453 1.90670 1.92189 1.89407 1.85400 2.15911 2.09545 2.02859 1.86309 1.90671 1.92419 1.95021 1.94733 1.87259 1.99086 1.91434 1.90532 1.88146 1.92280 1.84319 1.93002 1.94931 1.95362 1.86711 1.86825 1.89157 1.94029 1.95067 1.94616 1.89194 1.88259 1.84828 1.93489 1.91585 1.96092 1.88399 1.89410 1.87145 1.93022 1.95172 1.92430 1.90268 1.89076 1.86196 2.12419 2.11528 2.04371 2.13751 2.15098 1.99467 1.90947 1.94330 1.92789 1.86194 1.89916 1.92045 0.99579 3.11309 -1.08641 3.13519 -1.03070 1.05299 -1.03634 1.08096 -3.11854 3.09086 -1.07940 1.03613 0.81180 2.92473 -1.24293 -1.15282 0.96010 3.07563 -2.82959 1.33653 -0.74894 -0.60939 -2.72646 1.47126 1.34366 -0.77341 -2.85887 3.13529 -0.84029 1.10098 0.98896 -2.98662 -1.04535 -1.06476 1.24285 -3.09907 -3.11368 1.05011 -0.98112 -0.98966 -3.10905 1.14290 1.07484 -1.04455 -3.07578 -0.69880 -2.86948 1.33417 -2.71000 1.40251 -0.67703 1.38437 -0.78630 -2.86584 0.99530 -1.08764 3.08541 2.92392 0.84098 -1.26915 -1.15840 3.04184 0.93171 -3.12676 -1.04960 1.07501 1.21970 -2.98633 -0.86171 -1.02798 1.04918 -3.10939 -0.90396 -2.98297 1.19165 3.09775 1.01874 -1.08983 1.10338 -0.97563 -3.08419 -2.29448 0.85556 0.01183 -3.12131 2.04001 -1.09313 0.84114 -1.40148 2.86782 2.91571 0.67309 -1.34080 -1.29175 2.74882 0.73493 2.45636 0.34415 -1.66765 0.37317 -1.73904 2.53234 -1.69147 2.47951 0.46771 1.00196 3.08179 -1.12074 3.10962 -1.09373 0.98692 -1.10022 0.97961 3.06026 -0.90682 -3.05547 1.20765 1.32854 -0.82011 -2.84017 -2.93232 1.20221 -0.81785 -1.10869 3.05789 0.99286 2.92514 0.80854 -1.25649 0.90339 -1.21321 3.00494 0.34306 -1.76845 2.46103 2.51977 0.40826 -1.64545 -1.64256 2.52912 0.47541 1.58087 -1.56319 -0.49447 2.64465 -2.63767 0.50145 0.97988 3.11894 -1.14168 3.09939 -1.04474 0.97783 -1.13862 1.00043 3.02300 0.15780 2.24134 -1.94541 2.27765 -1.92199 0.17444 -1.91779 0.16576 2.26219 2.20865 -0.94107 -1.98567 1.14780 0.06158 -3.08813 -1.06210 3.09708 1.02860 1.06829 -1.05571 -3.12420 3.07137 0.94737 -1.12112 -2.74406 0.40463 -0.59343 2.55527 1.40041 -1.73408 -2.50741 0.62702 -0.35476 2.77967 1.66503 -1.48372 1.89965 -2.32980 -0.19054 -1.23949 0.81425 2.95351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000019 0.006567 0.000845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.439074e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 4 4 4 4 5 5 5 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 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 24 24 24 15 22 23 5 6 12 25 7 11 26 10 13 18 8 15 27 9 17 20 14 19 28 16 22 29 14 30 31 16 32 33 15 34 35 36 37 38 39 21 40 41 42 43 44 23 45 46 47 48 49 23 50 51 24 52 53 54 1.2606 1.2616 1.2593 1.5418 1.5638 1.5476 1.1159 1.5729 1.5463 1.1093 1.5841 1.5523 1.5508 1.5707 1.5456 1.118 1.5793 1.5775 1.5544 1.5494 1.55 1.1108 1.5648 1.5329 1.1097 1.5416 1.1067 1.1107 1.566 1.1038 1.1065 1.5363 1.1106 1.1044 1.1079 1.1082 1.1036 1.1045 1.5481 1.1085 1.1023 1.1046 1.1048 1.1027 1.5326 1.106 1.1101 1.1016 1.107 1.1055 1.527 1.1042 1.1104 1.5238 1.1081 1.1055 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 5 5 5 6 6 12 4 4 4 7 7 11 4 4 4 10 10 13 5 5 5 8 8 15 7 7 7 9 9 17 8 8 8 14 14 19 6 6 6 16 16 22 5 5 5 14 14 30 4 4 4 16 16 32 6 6 6 15 15 34 9 9 9 11 11 36 1 1 7 10 10 10 12 12 38 8 8 8 21 21 40 6 6 6 42 42 43 9 9 9 23 23 45 8 8 8 47 47 48 17 17 17 23 23 50 2 2 10 3 3 19 22 22 22 52 52 53 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 12 25 12 25 25 7 11 26 11 26 26 10 13 18 13 18 18 8 15 27 15 27 27 9 17 20 17 20 20 14 19 28 19 28 28 16 22 29 22 29 29 14 30 31 30 31 31 16 32 33 32 33 33 15 34 35 34 35 35 11 36 37 36 37 37 7 13 13 12 38 39 38 39 39 21 40 41 40 41 41 42 43 44 43 44 44 23 45 46 45 46 46 47 48 49 48 49 49 23 50 51 50 51 51 10 24 24 19 21 21 52 53 54 53 54 54 113.4267 118.9561 106.7642 103.8723 106.0486 106.9632 109.7799 111.9101 109.0509 109.1053 108.9521 107.9822 99.681 107.823 113.0703 115.6229 110.8614 109.5209 114.4786 111.5216 104.3042 114.626 106.9755 103.6476 109.4943 108.6908 111.8504 109.1199 108.3146 109.3343 113.3058 111.7776 106.0813 112.5836 106.1954 106.249 103.8018 114.2414 106.5028 113.6991 110.3241 108.017 111.2236 109.6536 109.1337 109.6367 110.5149 106.5646 104.1124 112.2192 110.5314 111.9742 110.9582 107.1095 109.7843 109.3557 112.8159 108.8385 107.4016 108.5548 113.3622 109.121 109.2427 110.1126 108.5246 106.2259 123.7092 120.0677 116.2215 106.7455 109.2564 110.2482 111.7349 111.5712 107.2901 114.0622 109.6829 109.1649 107.7935 110.1766 105.6137 110.5825 111.6934 111.9326 106.9749 107.0407 108.3775 111.1612 111.7605 111.5085 108.3894 107.8767 105.9095 110.8624 109.7682 112.3513 107.9494 108.5188 107.228 110.5831 111.8244 110.2573 109.0077 108.3406 106.6911 121.7063 121.2039 117.0897 122.4665 123.2397 114.2926 109.4077 111.3356 110.4613 106.684 108.8237 110.0243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 6 6 6 12 12 12 25 25 25 5 5 5 12 12 12 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 11 11 11 26 26 26 4 4 4 7 7 7 26 26 26 4 4 4 13 13 13 18 18 18 4 4 4 10 10 10 18 18 18 4 4 4 10 10 10 13 13 13 5 5 5 15 15 15 27 27 27 5 5 8 8 27 27 7 7 7 17 17 17 20 20 20 7 7 7 9 9 9 20 20 20 7 7 7 9 9 9 17 17 17 8 8 8 19 19 19 28 28 28 8 8 8 14 14 14 28 28 28 6 6 6 22 22 22 29 29 29 6 6 16 16 29 29 5 5 5 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 6 6 34 34 35 35 8 8 8 40 40 40 41 41 41 9 9 45 45 46 46 17 17 50 50 51 51 2 2 2 10 10 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 7 11 26 7 11 26 7 11 26 10 13 18 10 13 18 10 13 18 16 32 33 16 32 33 16 32 33 8 15 27 8 15 27 8 15 27 14 30 31 14 30 31 14 30 31 16 22 29 16 22 29 16 22 29 15 34 35 15 34 35 15 34 35 42 43 44 42 43 44 42 43 44 9 17 20 9 17 20 9 17 20 1 13 1 13 1 13 14 19 28 14 19 28 14 19 28 21 40 41 21 40 41 21 40 41 47 48 49 47 48 49 47 48 49 11 36 37 11 36 37 11 36 37 23 45 46 23 45 46 23 45 46 12 38 39 12 38 39 12 38 39 2 24 2 24 2 24 9 36 37 9 36 37 9 36 37 10 38 39 10 38 39 10 38 39 1 7 1 7 1 7 23 50 51 23 50 51 23 50 51 3 21 3 21 3 21 3 19 3 19 3 19 52 53 54 52 53 57.0432 178.3452 -62.2532 179.6161 -59.0818 60.3198 -59.392 61.9101 -178.6883 177.1053 -61.8534 59.3747 46.5266 167.5679 -71.2039 -66.0396 55.0017 176.2298 -162.1302 76.5724 -42.9217 -34.9249 -156.2222 84.2837 76.9784 -44.3189 -163.813 179.6534 -48.1485 63.0928 56.6812 -171.1207 -59.8795 -60.9896 71.2085 -177.5503 -178.3858 60.1812 -56.1999 -56.6951 -178.1281 65.4908 61.5855 -59.8475 -176.2286 -40.0491 -164.4183 76.4257 -155.2746 80.3562 -38.7998 79.3192 -45.0501 -164.2061 57.0605 -62.2852 176.805 167.5542 48.2085 -72.7013 -66.3548 174.2996 53.3898 -179.1574 -60.1435 61.5897 69.8702 -171.116 -49.3827 -58.8939 60.1199 -178.1469 -51.826 -170.9414 68.2467 177.4736 58.3582 -62.4537 63.1865 -55.9289 -176.7407 -131.4012 49.0619 0.7226 -178.8143 116.9416 -62.5953 48.2111 -80.28 164.331 167.0612 38.5701 -76.819 -74.0013 157.5075 42.1185 140.7372 19.7285 -95.5456 21.3874 -99.6213 145.1047 -96.913 142.0783 26.8042 57.3759 176.5471 -64.2396 178.1367 -62.692 56.5213 -63.0614 56.1098 175.3231 -51.9486 -175.0556 69.206 76.1262 -46.9807 -162.7192 -168.0009 68.8921 -46.8464 -63.5189 175.2321 56.9021 167.608 46.3591 -71.9709 51.7674 -69.4816 172.1884 19.6577 -101.3224 141.0045 144.3771 23.3971 -94.276 -94.103 144.917 27.2439 90.3886 -89.4944 -28.5181 151.599 -151.3138 28.8033 56.1271 178.6864 -65.4306 177.57 -59.8707 56.0124 -65.2552 57.3041 173.1872 9.0456 128.4326 -111.4575 130.5061 -110.1069 10.003 -109.872 9.515 129.6248 126.4752 -53.9699 -113.8627 65.6922 3.4778 -176.9673 -60.8642 177.4571 58.9296 61.1891 -60.4895 -179.0171 175.9661 54.2875 -64.2401 -157.2138 23.1712 -34.0101 146.3748 80.2421 -99.3729 -143.6706 35.9411 -20.3462 159.2655 95.39 -84.9983 109.1614 -133.1675 -10.6128 -70.955 46.716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2228999999998 AuxInfo=1/0/N:24,20,18,14,11,16,12,21,17,19,13,22,9,23,5,10,4,15,7,8,6,2,3,1/CRV:12.3,14.3,18.3,22.1,23.1,24.1/rA:54O1O1O1CCCCCCCCCCCC3CCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s6;s5;s4;s6;s9s11;s1s7s13;s10s12;s8;s6;s9;s8;s17;s2s10;s3s19s21;s22;s4;s5;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5494661 0.1345486 0.1231986 -9.97968 -9.93043 -9.92207 -9.91889 -9.91127 -9.90993 -9.90813 -9.90812 -9.90702 -9.89939 -9.89849 -9.89667 -9.89584 -9.89546 -9.89294 -9.89175 -9.89133 -9.88944 -9.87886 -0.97657 -0.97194 -0.96146 -0.81305 -0.78842 -0.74361 -0.72499 -0.71089 -0.70104 -0.68519 -0.66888 -0.65360 -0.64400 -0.62119 -0.60403 -0.58589 -0.56151 -0.54120 -0.53673 -0.51108 -0.49083 -0.48786 -0.46771 -0.46247 -0.45513 -0.44634 -0.43365 -0.43067 -0.42566 -0.41766 -0.41081 -0.40870 -0.39439 -0.39178 -0.38911 -0.38668 -0.37922 -0.37512 -0.37243 -0.36277 -0.35696 -0.35564 -0.35088 -0.34801 -0.34468 -0.34037 -0.33164 -0.32720 -0.32462 -0.32308 -0.31779 -0.31314 -0.30659 -0.30411 -0.30168 -0.29909 -0.29626 -0.29060 -0.28116 -0.27730 -0.26938 -0.26242 -0.25813 -0.20419 -0.19922 -0.18933 -0.07087 -0.06259 -0.05438 0.05480 0.06126 0.06358 0.07083 0.07459 0.08242 0.08495 0.09066 0.09766 0.10155 0.10539 0.11265 0.11908 0.12005 0.12237 0.12431 0.12691 0.13362 0.13780 0.14069 0.14234 0.14461 0.14715 0.15283 0.15484 0.16133 0.16675 0.16926 0.17052 0.17949 0.18001 0.18176 0.18460 0.19031 0.19724 0.19938 0.20269 0.20453 0.20768 0.21195 0.21527 0.22277 0.22686 0.23241 0.23470 0.23773 0.24390 0.24982 0.25398 0.25671 0.25790 0.26479 0.26649 0.26968 0.27254 0.28481 0.29275 0.30431 0.30650 0.31103 0.32025 0.32489 0.32583 0.32941 0.34510 0.34777 0.35473 0.36107 0.36330 0.36692 0.37309 0.37985 0.38246 0.39234 0.40120 0.40638 0.41059 0.42056 0.42518 0.43123 0.43574 0.44560 0.44984 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0.12456 0.24612 0.31450 0.10679 0.06175 -0.05264 -0.08256 -0.18030 -0.03730 0.08100 0.01524 -0.03099 -0.01547 0.04696 0.01162 0.00580 -0.00319 0.00392 0.00112 -0.00312 -0.00407 0.00561 0.00267 0.00658 0.00644 0.00001 -0.00167 0.00363 0.00300 -0.00130 -0.00020 0.00166 -0.00031 -0.00116 0.00148 0.00039 0.00021 0.00274 -0.00280 0.00005 0.00027 -0.00001 0.00082 -0.00135 0.00004 -0.00047 0.00024 0.00018 0.00034 0.00028 0.00020 -0.00062 0.00057 0.00002 0.00317 0.00020 0.00009 0.00008 0.00012 0.00048 0.00016 0.00020 0.00011 -0.00103 -0.00654 0.00000 -0.00331 -0.00051 -0.00016 0.00213 0.00336 0.00160 0.00201 -0.00002 0.00402 0.00534 0.00377 0.00090 0.00189 -0.00180 0.00436 -0.02349 0.00035 -0.00611 -0.00412 -0.02659 -0.00926 -0.00115 0.00368 -0.01110 -0.00113 0.00243 0.00654 -0.00341 0.01413 -0.00100 0.03162 0.05929 0.03543 -0.01429 0.08166 0.00504 0.04294 0.01336 0.00693 -0.01238 -0.04576 -0.06624 0.00403 -0.02382 0.00133 0.04341 0.04432 0.01105 -0.05446 -0.00243 -0.03079 0.04193 0.01970 -0.06171 0.00131 0.00714 0.01149 0.00991 -0.01278 -0.01528 0.03076 0.02351 -0.00113 0.04951 0.05255 -0.00260 -0.30489 0.04677 0.00177 0.24439 0.00319 0.00974 -0.11005 -0.08206 -0.05228 0.49118 0.39429 0.19680 0.09416 0.27341 -0.43719 0.22904 0.33017 -0.33883 -0.55701 -0.15051 -0.18002 -0.02983 0.13329 0.26072 -0.11202 -1.04390 0.05522 -0.03138 0.10882 -0.74755 0.10950 -0.10721 -0.95119 0.24693 -0.10844 -0.42555 -0.29470 -0.15872 0.22754 -0.17478 -0.35611 -0.10564 -0.17696 0.34278 -0.24698 0.17679 -0.19846 -0.03827 -0.33143 0.17971 -0.09013 0.19136 -0.26597 0.04148 -0.11914 0.02313 0.10361 0.39534 0.18383 0.11173 0.55688 0.10551 -0.35949 0.02193 -0.04899 0.01727 0.51734 0.28853 -0.02864 0.05203 0.17162 0.26545 -0.06561 -0.27653 -0.19854 0.39501 -0.07088 0.52537 -0.12048 -0.24161 0.00869 0.55613 0.39043 0.44464 -0.15927 0.46631 -0.10938 -0.24970 -0.62509 0.51322 -0.77681 -0.39437 -0.32201 -0.31472 -0.05484 -0.09750 -0.06106 0.00084 0.02199 -0.14124 0.10426 0.31337 -0.09534 -0.12560 0.05733 -0.29107 -0.31236 0.02445 0.04377 -0.00765 0.12373 0.44595 -0.27125 0.00503 -0.19693 0.09875 0.15576 -0.03029 0.08710 0.01893 0.44336 0.12104 0.27845 0.36386 0.67507 -0.56202 -0.65154 -0.01636 0.08633 0.32889 -0.31766 -0.09210 0.63089 0.36171 0.24285 -0.44538 0.02680 -0.03090 0.08535 -0.30421 -0.20988 0.18087 0.21627 0.16306 -0.55330 -0.63059 0.94656 1.77577 -0.34365 0.10205 -1.21234 0.10792 -0.33562 -0.07294 -0.15609 0.24676 -0.10587 0.22157 -0.17474 0.38969 -0.13674 0.26013 0.07762 -0.02124 -0.05197 0.06579 -0.25453 -0.22439 -0.20168 -0.44634 -0.58349 -0.12467 -0.03644 0.17307 0.42652 0.13544 0.18159 -0.03071 -0.08799 0.06277 0.05852 -0.14358 -0.09158 -0.02879 0.00727 -0.00012 -0.00617 0.02970 0.02862 -0.06842 -0.00396 -0.08787 -0.08687 0.00925 0.00232 -0.02007 -0.01852 0.05756 -0.02503 -0.00933 0.01493 -0.02424 -0.02340 -0.00503 -0.00139 -0.01717 0.00866 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.7517 -1.8895 -0.6103 2.6479 -185.4754 -147.2353 -145.0406 4.2523 -25.1988 -3.5877 -26.2250 12.0152 14.2099 4.2523 -25.1988 -3.5877 51.7973 -20.1582 -4.2326 0.7376 28.2265 35.5024 32.0155 1.4510 -11.4135 -4.1980 -11130.1444 -1947.5738 -980.7693 75.0151 -823.5839 -1.7598 -9.2898 -15.9366 2.9973 -1696.3592 -1808.2107 -474.0037 -17.7257 27.1260 -13.7636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:24,20,18,14,11,16,12,21,17,19,13,22,9,23,5,10,4,15,7,8,6,2,3,1/CRV:12.3,14.3,18.3,22.1,23.1,24.1/rA:54O1O1O1CCCCCCCCCCCC3CCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s6;s5;s4;s6;s9s11;s1s7s13;s10s12;s8;s6;s9;s8;s17;s2s10;s3s19s21;s22;s4;s5;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5285573 0.1320166 0.1214245 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= 286 286 287 288 288 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 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= 20910 NPrTT= 104790 LenC2= 18480 LenP2D= 58363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.15D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 285 286 286 288 289 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1041.91089262314 -1042.12040011052 -0.209507487376 -1042.33256368957 -0.212163579050 -1040.92963212346 1.402931566111 -1042.35741787829 -1.427785754827 -1042.50898259831 -0.151564720019 -1042.50950049564 -0.000517897333 -1042.50965885738 -0.000158361740 -1042.50967183044 -0.000012973062 -1042.51031337740 -0.000641546955 -1042.51032492739 -0.000011549994 -1042.51032022965 0.000004697737 -1042.51032568332 -0.000005453662 -1042.51032586551 -0.000000182191 -1042.51032586600 -0.000000000496 -1042.51032586639 -0.000000000390 -1042.51032586649 -0.000000000098 -1042.51032586650 -0.000000000010 -1042.51032587 18 1.038537354265e+03 -6.962077171639e+03 2.613604449754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. 6.89178237e-01 -7.43399663e-01 -2.40121021e-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 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 -0.014178170 0.036186231 0.019809456 0.029481542 -0.012003508 0.034675088 -0.035350356 -0.003277070 -0.029890190 -0.007410278 -0.003457351 0.009979252 0.003524028 -0.003437107 -0.010701284 -0.003001951 0.003444481 -0.002022816 -0.001751440 -0.000172252 0.013525903 0.002720701 0.006398740 0.007039990 0.005116796 -0.002265100 -0.005342140 0.008893813 -0.009755197 -0.004063046 -0.000009549 -0.000655539 0.002493472 -0.003992385 -0.008162828 0.000264518 0.000575338 0.000857591 0.005988315 -0.000749357 0.000311416 0.004172046 0.001793407 -0.023849930 -0.016972340 0.003437686 -0.012943824 -0.002535474 0.003640916 0.000845477 0.004005611 -0.001559490 -0.001784741 -0.003129749 -0.000652839 0.003533587 0.010584851 0.002274466 0.001238712 -0.000398641 0.004732133 -0.000867736 -0.004426692 -0.012859043 0.013519242 -0.022580558 0.013518256 0.002689735 0.014100467 0.010564984 0.001700069 0.002747805 -0.000605209 0.004086535 -0.007196147 0.000845256 0.001049723 0.008032644 -0.000447714 -0.003007866 -0.009596680 -0.003900895 0.003900952 0.004352128 -0.006335555 0.004968346 -0.004363086 0.004980086 -0.004944625 0.000859485 0.000488329 0.000359428 -0.008845497 -0.002906477 -0.005698480 -0.001091444 -0.001958915 -0.001846981 0.006510316 0.000530305 -0.003151890 -0.009011941 -0.000152481 0.007401394 0.001233701 -0.005985292 -0.004537018 -0.001552267 0.001763625 -0.000461480 0.007323685 0.006090165 0.005530343 0.002485408 0.003071762 -0.002280352 -0.004639886 0.003392452 0.001981980 -0.005425257 0.004772887 0.001985267 0.002214652 0.004013395 0.003678827 -0.000048772 -0.007261940 0.001285920 0.001976108 0.004005671 -0.004194809 0.000591168 -0.001561785 -0.005289892 -0.004632459 0.005561369 -0.001558717 -0.007092306 0.003708676 0.005569461 -0.001816192 -0.006825238 -0.000334997 0.001622474 0.002671643 -0.006585145 0.003677999 -0.006330740 0.003140193 -0.000709716 -0.004067119 -0.000311815 0.007927164 -0.003157973 0.001290720 -0.008758336 -0.007711259 0.006586319 -0.003096629 0.004553767 0.003295557 0.001745839 0.036186231 0.008513051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1042.52596584095 -1042.52600302315 -0.000037182198 -1042.52664568928 -0.000642666134 -1042.52665296483 -0.000007275545 -1042.52665116824 0.000001796585 -1042.52665357255 -0.000002404307 -1042.52665375283 -0.000000180280 -1042.52665375418 -0.000000001355 -1042.52665375433 -0.000000000152 -1042.52665375447 -0.000000000134 -1042.52665375448 -0.000000000008 -1042.52665375 11 1.037166405836e+03 -6.913692823673e+03 2.590225523793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. (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 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13253 0.85913 0.97480 0.87509 1.27496 1.09806 0.99691 0.39697 0.25583 0.32611 1.13254 0.85913 0.97681 0.86943 1.11669 1.22971 1.01833 0.31779 0.40637 0.28218 1.13255 0.85914 0.97859 0.85667 1.04712 1.28624 1.03227 0.28292 0.42553 0.30017 1.17435 0.81389 0.71685 0.62636 0.87120 0.85035 0.89086 0.04069 0.03109 0.08128 1.17431 0.81390 0.71764 0.61595 0.86667 0.84465 0.90559 0.02629 0.02278 0.13892 1.17443 0.81386 0.72056 0.54694 0.83263 0.85586 0.85986 0.01535 -0.02009 -0.12547 1.17434 0.81381 0.71622 0.67288 0.86880 0.85997 0.89085 0.04926 0.09284 0.15079 1.17440 0.81387 0.71787 0.55179 0.83945 0.85342 0.85866 -0.00710 -0.05367 -0.10196 1.17434 0.81401 0.71695 0.62392 0.88365 0.86138 0.86608 0.04884 0.01448 0.03055 1.17434 0.81392 0.72132 0.63019 0.86045 0.86678 0.89539 0.03567 0.03219 0.17524 1.17427 0.81413 0.71982 0.66094 0.87268 0.88863 0.90212 0.09063 0.16963 0.19952 1.17428 0.81417 0.72013 0.64541 0.84787 0.89415 0.91742 0.09194 0.17715 0.27754 1.17426 0.81397 0.72024 0.70463 0.86716 0.91430 0.90088 0.14087 0.17949 0.23606 1.17427 0.81413 0.71844 0.67473 0.87351 0.88308 0.90607 0.11368 0.14590 0.20839 1.17470 0.81363 0.78965 0.40266 0.87856 0.84990 0.69653 0.04992 0.07697 0.13552 1.17429 0.81419 0.71944 0.64991 0.89188 0.83853 0.92569 0.15062 0.10505 0.20714 1.17429 0.81415 0.72009 0.66640 0.84815 0.89621 0.91492 0.04093 0.17452 0.20685 1.17420 0.81422 0.71919 0.74586 0.92667 0.93066 0.86415 0.22122 0.25853 0.15097 1.17425 0.81408 0.72288 0.66672 0.89864 0.90009 0.88755 0.21426 0.19246 0.14233 1.17423 0.81419 0.72079 0.73832 0.92226 0.93163 0.85883 0.24960 0.26275 0.15325 1.17425 0.81411 0.72328 0.65989 0.88546 0.89256 0.90681 0.12383 0.17057 0.19305 1.17469 0.81376 0.79332 0.38383 0.82322 0.84889 0.75872 0.09602 0.07831 0.07288 1.17473 0.81384 0.79603 0.35821 0.78639 0.87320 0.76152 0.08000 0.09227 0.09382 1.17420 0.81423 0.72634 0.72352 0.93562 0.88701 0.91372 0.23192 0.17131 0.22156 0.51587 0.27513 0.51713 0.22984 0.50844 0.27347 0.51778 0.28559 0.51568 0.24921 0.51573 0.25838 0.51470 0.27554 0.51653 0.26592 0.51555 0.24788 0.50759 0.26267 0.51042 0.24306 0.51386 0.27861 0.51513 0.27048 0.51005 0.22344 0.51575 0.27218 0.51671 0.27564 0.51224 0.23451 0.51030 0.25619 0.51334 0.25306 0.51149 0.23957 0.50793 0.25073 0.50757 0.25373 0.50848 0.22107 0.51144 0.27672 0.51388 0.27529 0.50810 0.24648 0.50631 0.26398 0.50253 0.25444 0.50741 0.24358 0.50547 0.23639 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 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 -0.190387 -0.208985 -0.201191 -0.096922 -0.126685 0.326061 -0.289760 0.353258 -0.034198 -0.205486 -0.492370 -0.560077 -0.651861 -0.512220 0.131943 -0.476731 -0.456510 -0.805676 -0.613252 -0.825845 -0.543800 0.156352 0.169984 -0.799437 0.208999 0.253023 0.218085 0.196629 0.235113 0.225894 0.209762 0.217543 0.236571 0.229740 0.246527 0.207528 0.214394 0.266502 0.212071 0.207653 0.253252 0.233518 0.233598 0.248937 0.241338 0.238706 0.270450 0.211837 0.210828 0.245420 0.229703 0.243032 0.249005 0.258139 0.00000 6.31843560e-01 -7.92497510e-01 -2.55484511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6060 -2.0143 -0.6494 2.6568 -186.6708 -147.0250 -146.6842 4.6241 -26.5260 -4.2749 -26.5441 13.1016 13.4425 4.6241 -26.5260 -4.2749 33.2518 -18.4499 -2.2114 1.2571 26.0216 40.0179 39.0416 -0.3088 -14.0797 -8.1714 -11342.5269 -1979.0040 -1053.9341 108.1424 -862.2329 13.3223 -8.8934 -34.5351 6.3173 -1718.1939 -1859.6912 -493.0478 -10.8096 22.3986 -0.2056 0 -1042.5266538 4.339E-9 4.597E-5 -19.7348877,9.7407512,9.9941366,3.437877,-19.721444,-3.1782943 C01 [X(C21H30O3)] 0.6318436 -0.7924975 -0.2554845 @ 0.000019227 0.000012556 -0.000027326 0.000045716 -0.000037800 -0.000091398 0.000058683 0.000014916 0.000060900 -0.000011532 -0.000088344 0.000013221 0.000002733 0.000079514 0.000021320 -0.000036529 0.000184070 -0.000050466 0.000052050 0.000053363 0.000012950 0.000008182 0.000009968 -0.000067715 -0.000022308 -0.000038424 -0.000005003 0.000082989 -0.000153413 -0.000067731 -0.000023101 -0.000057083 -0.000003480 0.000044115 0.000060248 -0.000017801 0.000071426 -0.000134192 0.000083498 -0.000017641 0.000021808 0.000011039 -0.000010471 -0.000075584 -0.000030935 -0.000090152 -0.000017333 0.000013226 -0.000038625 0.000003237 -0.000001495 0.000011927 -0.000006741 0.000054052 -0.000101349 0.000060077 0.000120465 0.000014777 0.000003761 0.000020211 0.000064266 -0.000012207 -0.000110626 -0.000154612 0.000166146 0.000097946 -0.000008821 -0.000008181 -0.000019150 0.000073923 -0.000123371 -0.000011306 -0.000000064 -0.000025242 0.000012547 0.000004459 -0.000007076 -0.000021655 0.000003266 0.000009170 0.000013000 0.000007844 0.000000997 0.000005455 0.000022201 -0.000040376 0.000014098 -0.000023232 0.000026187 0.000007422 0.000001677 0.000004872 0.000039216 -0.000015918 0.000009494 0.000022727 -0.000009400 -0.000013139 -0.000013017 -0.000006898 0.000028883 -0.000007428 -0.000017907 -0.000016032 -0.000039094 0.000016810 0.000040336 0.000031114 -0.000008501 0.000012895 -0.000010728 -0.000018353 -0.000012641 -0.000012102 -0.000009382 -0.000004538 0.000040308 0.000007847 0.000003575 0.000027322 -0.000003647 0.000012349 -0.000024885 -0.000008397 -0.000006675 -0.000013507 0.000018212 -0.000002942 -0.000022998 -0.000017985 0.000011844 -0.000005797 0.000025877 0.000030145 -0.000006808 0.000000523 0.000017573 -0.000024808 -0.000024175 0.000004228 -0.000003101 0.000028807 0.000024635 -0.000002360 -0.000020297 0.000045104 -0.000013514 0.000014583 -0.000009028 0.000020222 -0.000005275 0.000009469 0.000008296 0.000000534 0.000005048 0.000007850 0.000023929 -0.000035239 -0.000004507 -0.000022009 -0.000040867 -0.000027662 300.2228999999998 AuxInfo=1/0/N:24,20,18,14,11,16,12,21,17,19,13,22,9,23,5,10,4,15,7,8,6,2,3,1/CRV:12.3,14.3,18.3,22.1,23.1,24.1/rA:54O1O1O1CCCCCCCCCCCC3CCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s6;s5;s4;s6;s9s11;s1s7s13;s10s12;s8;s6;s9;s8;s17;s2s10;s3s19s21;s22;s4;s5;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000102133 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:24,20,18,14,11,16,12,21,17,19,13,22,9,23,5,10,4,15,7,8,6,2,3,1/CRV:12.3,14.3,18.3,22.1,23.1,24.1/rA:54O1O1O1CCCCCCCCCCCC3CCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s6;s5;s4;s6;s9s11;s1s7s13;s10s12;s8;s6;s9;s8;s17;s2s10;s3s19s21;s22;s4;s5;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8040.inp" -scrdir="/scratch/" chk=000102133-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102133 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000188 0.000050 0.027416 0.005889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.014365e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2243.7742352949 300 696 300 90 90 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 C21H30O3 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 0 300.2228999999998 AuxInfo=1/0/N:24,20,18,14,11,16,12,21,17,19,13,22,9,23,5,10,4,15,7,8,6,2,3,1/CRV:12.3,14.3,18.3,22.1,23.1,24.1/rA:54O1O1O1CCCCCCCCCCCC3CCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s6;s5;s4;s6;s9s11;s1s7s13;s10s12;s8;s6;s9;s8;s17;s2s10;s3s19s21;s22;s4;s5;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5285573 0.1320166 0.1214245 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= 20910 NPrTT= 104790 LenC2= 18480 LenP2D= 58363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.15D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 285 286 286 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1041.95102717892 -1042.14467765539 -0.193650476471 -1042.31003723283 -0.165359577446 -1041.20609471110 1.103942521733 -1042.42547467138 -1.219379960285 -1042.51956257894 -0.094087907557 -1042.52592305562 -0.006360476674 -1042.52612689242 -0.000203836806 -1042.52614283036 -0.000015937938 -1042.52615134203 -0.000008511673 -1042.52659875528 -0.000447413251 -1042.52660784003 -0.000009084750 -1042.52660253495 0.000005305080 -1042.52660864260 -0.000006107647 -1042.52660885205 -0.000000209451 -1042.52660885247 -0.000000000421 -1042.52660885296 -0.000000000484 -1042.52660885303 -0.000000000070 -1042.52660885 18 1.037166621244e+03 -6.913692965349e+03 2.590225499957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 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= 939523252 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= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 2.50D+02 2.66D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 5.78D+01 1.22D+00. 162 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 7.94D-02 1.97D-02. 162 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 3.25D-05 3.50D-04. 82 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 2.04D-09 3.09D-06. 4 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 1.82D-13 2.59D-08. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.45D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 737 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.608 -2.095 209.038 -3.288 -0.684 182.994 384.973 -12.215 363.955 -24.227 -7.891 358.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11764.400S 2017-07-27T08:15:11.000+02:00 -18.76493 -18.76061 -18.75198 -9.99802 -9.99479 -9.98641 -9.93738 -9.92514 -9.92376 -9.92008 -9.91944 -9.91483 -9.91449 -9.91316 -9.90638 -9.90623 -9.90430 -9.90375 -9.90255 -9.90177 -9.89984 -9.89776 -9.89109 -9.88249 -0.96115 -0.95572 -0.94694 -0.80502 -0.78300 -0.73848 -0.72004 -0.70510 -0.69708 -0.68236 -0.66493 -0.65126 -0.64065 -0.61837 -0.60233 -0.58518 -0.55979 -0.54094 -0.53541 -0.50888 -0.48936 -0.48540 -0.46711 -0.46038 -0.45035 -0.44140 -0.43090 -0.42683 -0.42283 -0.41370 -0.40849 -0.40400 -0.39364 -0.38871 -0.38720 -0.38374 -0.37590 -0.37379 -0.37017 -0.36196 -0.35597 -0.35336 -0.34767 -0.34596 -0.34393 -0.34065 -0.32980 -0.32540 -0.32227 -0.32158 -0.31718 -0.31436 -0.30466 -0.30382 -0.30108 -0.30025 -0.29605 -0.28870 -0.28302 -0.27767 -0.27183 -0.26235 -0.26094 -0.20688 -0.20227 -0.19338 -0.07965 -0.07113 -0.06254 0.05393 0.05750 0.06045 0.06949 0.07101 0.08049 0.08329 0.08582 0.09364 0.09633 0.10057 0.10584 0.11222 0.11659 0.11770 0.12018 0.12350 0.12769 0.13195 0.13409 0.13467 0.13885 0.14120 0.14599 0.14906 0.15535 0.15890 0.16323 0.16651 0.17035 0.17202 0.17510 0.18221 0.18446 0.19043 0.19371 0.19533 0.19714 0.20010 0.20401 0.21013 0.21423 0.22334 0.22383 0.22601 0.23265 0.23732 0.23940 0.24621 0.24718 0.24962 0.25524 0.25993 0.26332 0.26918 0.27407 0.29128 0.29381 0.29806 0.30364 0.31077 0.31528 0.32064 0.32324 0.33789 0.34123 0.34724 0.35155 0.35557 0.35826 0.36584 0.37357 0.37746 0.37965 0.39135 0.39326 0.39929 0.40451 0.41124 0.41969 0.42071 0.43423 0.43763 0.44130 0.45363 0.45662 0.46158 0.46483 0.46756 0.47078 0.48759 0.48972 0.49574 0.50077 0.50462 0.51111 0.52137 0.53165 0.53392 0.54342 0.54770 0.55938 0.56665 0.57147 0.57514 0.58961 0.60305 0.61244 0.62127 0.62957 0.65300 0.66129 0.66757 0.69278 0.72544 0.73145 0.75263 0.77648 0.79279 0.79601 0.80749 0.82325 0.84153 0.84666 0.85470 0.85963 0.87274 0.87629 0.88298 0.89019 0.90419 0.91139 0.91676 0.92970 0.94538 0.95352 0.96278 0.97287 0.99631 1.00435 1.01101 1.02682 1.03118 1.05458 1.06461 1.06927 1.07614 1.07839 1.09251 1.09957 1.10771 1.11035 1.12203 1.12973 1.14486 1.16233 1.17150 1.17265 1.20210 1.20557 1.21064 1.21260 1.23068 1.23715 1.24208 1.25176 1.26874 1.29861 1.31146 1.32544 1.36011 1.37231 1.37825 1.40988 1.42660 1.44200 1.55009 1.56945 1.58926 1.65247 1.67670 1.71274 1.73504 22.38560 22.44563 22.48650 22.55206 22.55662 22.58959 22.60653 22.61598 22.62171 22.62708 22.65116 22.65462 22.66953 22.68264 22.68546 22.69020 22.71130 22.72269 22.73591 22.74855 22.75761 41.54502 41.54619 41.55917 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 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 -0.190390 -0.208984 -0.201189 -0.096838 -0.126769 0.326114 -0.289672 0.353405 -0.034162 -0.205493 -0.492323 -0.560115 -0.651807 -0.512297 0.131868 -0.476705 -0.456569 -0.805722 -0.613270 -0.825863 -0.543835 0.156346 0.169997 -0.799419 0.208988 0.253010 0.218053 0.196648 0.235107 0.225888 0.209742 0.217539 0.236578 0.229722 0.246523 0.207537 0.214403 0.266495 0.212067 0.207658 0.253254 0.233521 0.233589 0.248935 0.241332 0.238697 0.270440 0.211836 0.210823 0.245426 0.229714 0.243028 0.249003 0.258136 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 O O O C C C C C C C C C C C C C C C C C C C C C -0.190390 -0.208984 -0.201189 0.112150 0.126241 0.326114 -0.071619 0.353405 0.162485 0.029614 -0.056693 -0.105998 -0.175562 -0.090357 0.131868 0.001857 0.004342 -0.089677 -0.133242 -0.132764 -0.068695 0.156346 0.169997 -0.049252 0.00000 -6.32949340e-01 7.88489065e-01 -2.65007528e-01 2.66608356e+02 -2.09516401e+00 2.09038377e+02 -3.28822103e+00 -6.84292508e-01 1.82993950e+02 -9.3431 -0.0005 -0.0004 0.0004 6.8133 11.6524 29.3667 44.0934 55.5039 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 29.0637 44.0424 55.4811 72.1231 90.8711 97.3572 114.9113 121.4427 124.9578 165.2898 174.1707 200.6842 209.1361 217.1298 239.8731 246.7797 257.3249 267.7685 273.6646 304.6281 314.6175 320.3129 352.0889 357.3446 366.2863 367.3741 387.8478 415.2524 440.2547 461.4695 480.4127 496.3027 505.0759 514.6340 545.2231 554.1539 576.2816 583.7306 595.5021 622.0626 643.4728 671.6492 729.6263 744.5283 749.8650 795.9590 812.3542 814.1363 835.5032 873.1548 885.9418 897.7182 899.9621 917.3713 927.0932 936.7197 946.3852 950.6379 962.2692 971.3204 977.1951 997.1919 1002.4392 1022.2421 1023.9754 1033.4165 1047.5518 1056.7025 1061.8184 1083.3187 1092.7562 1099.6895 1109.5044 1113.7837 1125.0419 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