Gaussian 09 GINC-KIMIK2020 CBGUSER 000011303 EM64L-G09RevD.01 17-Apr-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 260.20209999999986 0 1 AuxInfo=1/0/N:16,21,12,10,14,19,18,9,13,11,15,7,20,5,6,3,17,4,8,1,2/CRV:17.3,21.1/rA:51OO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s3;s5;s8s9;s7s10;s4;s6;s7;s4;s2s8;s13;s14s17;s1s15s18;s8;s3;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10794.inp" -scrdir="/scratch/" chk=000011303.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 000011303 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 21 21 21 20 51 17 4 5 9 22 7 13 16 6 10 23 8 14 24 12 15 25 11 17 21 11 26 27 12 28 29 30 31 32 33 18 34 35 19 36 37 20 38 39 40 41 42 19 20 43 44 45 46 47 48 49 50 1.4236 0.9724 1.2253 1.5786 1.5537 1.5424 1.0968 1.5646 1.5582 1.5517 1.5464 1.5359 1.0982 1.5467 1.536 1.1011 1.5365 1.5433 1.0998 1.5348 1.5237 1.5291 1.5259 1.0941 1.0953 1.5243 1.095 1.097 1.0977 1.0985 1.0964 1.097 1.5235 1.0996 1.0948 1.5244 1.0944 1.0955 1.5245 1.098 1.0962 1.0966 1.0952 1.0925 1.507 1.5232 1.0964 1.0971 1.0937 1.0921 1.0965 1.0944 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 4 4 4 5 5 9 3 3 3 7 7 13 3 3 3 6 6 10 5 5 5 8 8 14 4 4 4 12 12 15 6 6 6 11 11 17 3 3 3 11 11 26 5 5 5 12 12 28 8 8 8 9 9 30 7 7 7 10 10 32 4 4 4 18 18 34 6 6 6 19 19 36 7 7 7 20 20 38 4 4 4 40 40 41 2 2 8 13 13 13 20 20 43 14 14 14 17 17 45 1 1 1 15 15 18 8 8 8 48 48 49 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 51 5 9 22 9 22 22 7 13 16 13 16 16 6 10 23 10 23 23 8 14 24 14 24 24 12 15 25 15 25 25 11 17 21 17 21 21 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 18 34 35 34 35 35 19 36 37 36 37 37 20 38 39 38 39 39 40 41 42 41 42 42 8 19 19 20 43 44 43 44 44 17 45 46 45 46 46 15 18 47 18 47 47 48 49 50 49 50 50 107.6009 112.4393 113.6132 107.4015 109.4468 107.0288 106.5049 109.7418 112.3142 111.1222 108.3617 109.2184 105.9568 113.4238 112.0963 107.4233 111.1082 105.5578 106.7121 113.86 115.971 107.3261 103.8249 108.8911 106.6062 112.0635 112.6537 108.1523 110.3845 106.8897 106.3374 112.6846 100.8382 111.6539 108.265 112.056 110.7444 111.9281 110.6222 110.6861 107.5553 109.0028 106.8636 112.4748 110.5883 109.5454 108.9739 108.8504 106.1988 113.046 110.0309 110.4842 109.2319 108.4824 105.258 112.8086 109.7473 109.9182 109.1396 109.1998 105.7821 114.1392 108.8795 111.2391 107.5906 109.3048 105.2421 104.323 112.4599 111.6382 110.6719 110.0362 107.7186 112.3805 109.6602 111.5457 109.0155 108.9323 105.021 110.8181 111.474 112.9875 106.722 106.9917 107.5305 124.4266 123.2958 112.2775 110.955 110.9739 109.788 110.4243 109.3039 105.2311 102.3572 111.3664 111.7844 108.9021 111.2752 110.8439 108.648 109.621 107.7007 111.2322 109.9923 109.572 111.7876 111.1034 111.1855 107.87 107.8309 106.8481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 51 5 5 5 9 9 9 22 22 22 4 4 4 9 9 9 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 13 13 13 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 7 7 7 13 13 13 3 3 3 10 10 10 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 14 14 14 24 24 24 5 5 5 8 8 8 24 24 24 4 4 4 15 15 15 25 25 25 4 4 4 12 12 12 25 25 25 6 6 6 17 17 17 21 21 21 6 6 11 11 21 21 6 6 6 11 11 11 17 17 17 3 3 3 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 2 2 2 8 8 8 13 13 13 43 43 43 44 44 44 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 18 47 7 13 16 7 13 16 7 13 16 6 10 23 6 10 23 6 10 23 11 26 27 11 26 27 11 26 27 12 15 25 12 15 25 12 15 25 18 34 35 18 34 35 18 34 35 40 41 42 40 41 42 40 41 42 8 14 24 8 14 24 8 14 24 12 28 29 12 28 29 12 28 29 11 17 21 11 17 21 11 17 21 19 36 37 19 36 37 19 36 37 10 32 33 10 32 33 10 32 33 20 38 39 20 38 39 20 38 39 9 30 31 9 30 31 9 30 31 2 19 2 19 2 19 48 49 50 48 49 50 48 49 50 8 30 31 8 30 31 8 30 31 7 32 33 7 32 33 7 32 33 20 43 44 20 43 44 20 43 44 17 45 46 17 45 46 17 45 46 1 18 47 1 18 47 1 18 47 14 45 46 14 45 46 1 15 47 1 15 47 1 15 47 -59.368 178.8908 59.7411 52.8871 173.4889 -68.0137 177.8928 -61.5055 56.992 -64.5947 56.007 174.5045 -179.5099 -52.6779 64.2384 53.2323 -179.9357 -63.0194 -61.807 65.0249 -178.0587 176.1149 56.1874 -62.0684 -57.2912 -177.2187 64.5255 58.0834 -61.844 179.9001 -53.6773 71.5222 -171.2448 -176.644 -51.4444 65.7885 68.3661 -166.4344 -49.2014 -67.9793 171.805 56.2736 53.4157 -66.8 177.6686 170.5213 50.3056 -65.2258 173.9199 -67.371 53.8595 52.7116 171.4207 -67.3487 -63.8174 54.8917 176.1223 -48.1329 72.2704 -168.7194 -175.4824 -55.079 63.9311 69.2122 -170.3845 -51.3744 52.3325 -69.7588 173.5243 -179.5976 58.3111 -58.4058 -65.01 172.8987 56.1818 45.1922 160.3989 -81.954 -81.8188 33.3879 151.035 164.8975 -79.8959 37.7513 -167.3446 72.6689 -48.5482 -41.6664 -161.6529 77.13 73.2523 -46.7341 -167.9513 54.989 -66.9403 177.1191 -71.4503 166.6203 50.6798 173.308 51.3787 -64.5619 54.2002 175.6192 -68.4712 -179.6913 -58.2723 57.6373 -64.1028 57.3161 173.2258 -49.5029 -171.9222 72.2789 -160.1475 77.4333 -38.3657 77.4295 -44.9897 -160.7886 165.6616 -14.4315 -75.8695 104.0374 47.3504 -132.7427 61.8737 -177.5631 -58.6965 -65.6119 54.9514 173.818 173.3867 -66.0501 52.8165 56.6363 179.5005 -66.2642 178.3432 -58.7926 55.4427 -66.1415 56.7227 170.958 -53.7229 68.5485 -176.2562 69.2783 -168.4504 -53.255 -175.3112 -53.0399 62.1554 -56.3657 66.7962 -177.2956 64.5688 -172.2694 -56.3611 178.3522 -58.486 57.4222 31.3875 -84.8325 150.569 152.5697 36.3497 -88.2488 -88.4937 155.2862 30.6878 -175.8239 -55.0717 66.5146 62.3894 -176.8584 -55.2721 -51.6911 69.0611 -169.3526 169.5363 -72.4782 49.9977 -10.3718 107.6137 -129.9103 175.5649 55.3866 -66.4444 52.0872 -68.0911 170.0778 -63.22 176.6017 54.7707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 17391 NPrTT= 86436 LenC2= 16018 LenP2D= 51568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.72D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00238 0.00447 0.00486 0.00528 0.00533 0.00555 0.00638 0.00692 0.00714 0.01204 0.01324 0.01378 0.01671 0.01869 0.02156 0.02345 0.02629 0.03032 0.03379 0.03617 0.03700 0.03853 0.03977 0.04034 0.04099 0.04197 0.04356 0.04516 0.04621 0.04664 0.04720 0.04751 0.04770 0.04821 0.04901 0.05016 0.05100 0.05147 0.05215 0.05243 0.05389 0.05429 0.05460 0.05507 0.05527 0.05623 0.05652 0.05765 0.05938 0.05967 0.06084 0.06373 0.06621 0.06971 0.06995 0.07414 0.07727 0.07958 0.08029 0.08123 0.08225 0.08235 0.08262 0.08266 0.08499 0.08613 0.08658 0.08832 0.09368 0.10083 0.10722 0.10958 0.11950 0.12140 0.12798 0.13295 0.14277 0.15539 0.15750 0.15914 0.15974 0.16001 0.16011 0.16015 0.16100 0.16469 0.17332 0.17800 0.18632 0.19550 0.20823 0.21781 0.23484 0.23984 0.25050 0.25530 0.26078 0.26252 0.26874 0.27314 0.27563 0.27767 0.27876 0.28032 0.28485 0.28613 0.28998 0.29270 0.29463 0.29600 0.29653 0.29855 0.30477 0.30934 0.33517 0.33696 0.33731 0.33867 0.33894 0.33926 0.33941 0.33978 0.34011 0.34017 0.34043 0.34058 0.34072 0.34092 0.34106 0.34135 0.34150 0.34184 0.34201 0.34217 0.34245 0.34285 0.34287 0.34314 0.34331 0.34444 0.34576 0.34612 0.35330 0.41394 0.52731 0.92138 RFO step: Lambda=-3.27570836D-07. 1 2 3 0.00093855 0.00000107 0.00000000 0.00000097 0.00000040 0.00000040 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 2.79245 1.87312 2.37187 2.98277 2.95157 2.93232 2.10010 2.97486 2.95662 2.93945 2.93692 2.92680 2.10261 2.95039 2.95306 2.10362 2.93028 2.93998 2.10412 2.96643 2.92086 2.91356 2.91811 2.09064 2.09278 2.91750 2.09257 2.09554 2.09086 2.09633 2.09350 2.09514 2.91836 2.09940 2.09076 2.92534 2.08457 2.08965 2.91014 2.09913 2.09048 2.09167 2.08865 2.08514 2.90457 2.89566 2.09128 2.08957 2.09586 2.08617 2.10690 2.08711 2.08765 2.08991 1.89745 1.96072 1.98315 1.86891 1.90719 1.87347 1.86425 1.91339 1.95251 1.94111 1.88575 1.90939 1.86002 1.97121 1.95658 1.86861 1.93696 1.85136 1.87177 1.99681 2.03524 1.86496 1.81949 1.87373 1.86446 1.95092 1.96433 1.85711 1.93889 1.88195 1.86470 1.92082 1.80182 2.00330 1.84775 1.93696 1.94283 1.95073 1.92893 1.91687 1.89135 1.91320 1.86040 1.95455 1.91232 1.90972 1.91170 1.91834 1.85453 1.96128 1.89047 1.92117 1.93442 1.89603 1.85774 1.95348 1.91250 1.91004 1.90982 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-0.00109 -0.00101 -0.00010 0.00018 0.00021 -0.00010 0.00017 0.00021 -0.00019 0.00008 0.00012 0.00009 0.00010 0.00015 0.00010 0.00010 0.00015 0.00011 0.00011 0.00016 0.00047 0.00071 0.00042 0.00021 0.00045 0.00016 0.00034 0.00058 0.00029 0.00052 0.00058 0.00058 0.00069 0.00075 0.00075 0.00042 0.00048 0.00048 -0.00043 -0.00040 -0.00044 -0.00077 -0.00074 -0.00078 -0.00068 -0.00065 -0.00069 -0.00023 -0.00037 -0.00024 0.00016 0.00003 0.00016 0.00006 -0.00008 0.00005 -0.00039 -0.00040 -0.00054 -0.00037 -0.00038 -0.00053 -0.00020 -0.00021 -0.00036 -0.00179 -0.00146 -0.00184 -0.00150 -0.00184 -0.00151 0.00187 0.00181 0.00181 0.00186 0.00180 0.00180 0.00169 0.00163 0.00163 0.00005 0.00011 0.00002 0.00022 0.00028 0.00019 0.00014 0.00020 0.00011 0.00031 0.00035 0.00042 0.00026 0.00029 0.00036 0.00028 0.00032 0.00038 -0.00033 -0.00043 -0.00014 -0.00034 -0.00044 -0.00015 -0.00044 -0.00054 -0.00025 -0.00161 -0.00225 -0.00206 -0.00153 -0.00217 -0.00199 -0.00159 -0.00223 -0.00204 0.00022 0.00002 -0.00004 0.00033 0.00013 0.00007 0.00022 0.00002 -0.00004 0.00228 0.00299 0.00257 0.00195 0.00266 0.00224 0.00014 0.00015 0.00019 0.00019 0.00021 0.00025 -0.00005 -0.00003 0.00001 -0.00044 0.00013 0.00012 0.00029 -0.00002 0.00000 0.00005 0.00002 0.00007 -0.00007 0.00010 0.00004 0.00010 0.00005 -0.00013 0.00008 0.00017 -0.00014 0.00010 -0.00049 0.00038 0.00024 0.00019 0.00007 0.00005 0.00012 0.00005 0.00005 0.00015 0.00005 0.00005 0.00010 0.00010 0.00010 0.00005 0.00041 -0.00003 0.00009 0.00014 0.00010 0.00013 0.00007 0.00001 0.00005 0.00039 0.00003 0.00009 0.00005 -0.00019 0.00015 0.00024 0.00013 0.00002 -0.00001 -0.00004 -0.00008 0.00016 -0.00014 0.00008 -0.00007 0.00004 -0.00004 0.00023 0.00003 -0.00006 -0.00024 0.00007 -0.00008 0.00008 -0.00002 -0.00012 -0.00001 0.00017 -0.00012 0.00013 0.00013 0.00010 -0.00027 -0.00001 0.00028 0.00009 -0.00029 -0.00005 -0.00010 0.00004 0.00004 -0.00032 0.00019 0.00070 -0.00013 -0.00045 0.00023 -0.00002 -0.00002 -0.00006 -0.00019 0.00005 0.00014 -0.00007 0.00000 -0.00006 -0.00004 0.00003 -0.00011 0.00018 0.00033 -0.00019 -0.00013 -0.00008 0.00005 0.00005 -0.00016 0.00000 0.00002 0.00003 0.00010 -0.00005 0.00005 -0.00011 -0.00002 0.00002 0.00033 0.00022 -0.00026 -0.00020 -0.00028 0.00017 0.00034 -0.00005 -0.00007 -0.00027 -0.00014 0.00018 -0.00020 0.00011 -0.00016 0.00001 0.00015 0.00010 -0.00001 -0.00003 0.00004 -0.00010 0.00002 -0.00009 0.00004 0.00005 0.00009 -0.00004 0.00054 -0.00040 0.00067 -0.00062 -0.00006 0.00002 -0.00009 0.00031 0.00013 -0.00020 -0.00017 -0.00007 -0.00030 0.00003 0.00003 0.00006 0.00027 0.00201 0.00190 0.00198 0.00006 0.00011 0.00037 0.00023 0.00028 0.00054 0.00028 0.00033 0.00059 -0.00003 -0.00019 0.00004 -0.00024 -0.00040 -0.00016 -0.00029 -0.00045 -0.00022 0.00036 0.00030 0.00026 0.00043 0.00037 0.00033 0.00041 0.00034 0.00031 0.00022 0.00046 0.00037 0.00000 0.00023 0.00015 0.00008 0.00031 0.00022 0.00018 0.00030 0.00027 0.00023 0.00035 0.00032 -0.00004 0.00008 0.00005 -0.00050 -0.00054 -0.00045 -0.00030 -0.00034 -0.00025 -0.00015 -0.00020 -0.00010 -0.00024 -0.00009 0.00008 -0.00019 -0.00004 0.00013 -0.00032 -0.00017 0.00000 -0.00007 -0.00003 -0.00003 -0.00021 -0.00017 -0.00017 -0.00019 -0.00015 -0.00015 0.00058 0.00123 0.00056 0.00041 0.00106 0.00039 0.00048 0.00114 0.00047 0.00041 0.00033 0.00014 0.00043 0.00035 0.00017 0.00017 0.00009 -0.00010 -0.00056 -0.00063 -0.00061 -0.00087 -0.00093 -0.00091 -0.00082 -0.00089 -0.00087 -0.00056 -0.00071 -0.00057 -0.00015 -0.00030 -0.00016 -0.00028 -0.00043 -0.00028 -0.00022 -0.00003 -0.00022 -0.00022 -0.00003 -0.00022 -0.00004 0.00015 -0.00004 -0.00208 -0.00228 -0.00189 -0.00209 -0.00186 -0.00206 0.00214 0.00193 0.00210 0.00204 0.00183 0.00200 0.00154 0.00133 0.00149 -0.00025 -0.00023 -0.00051 -0.00017 -0.00015 -0.00042 -0.00024 -0.00022 -0.00050 0.00058 0.00068 0.00073 0.00054 0.00063 0.00068 0.00052 0.00061 0.00066 -0.00016 -0.00016 -0.00009 -0.00025 -0.00025 -0.00018 -0.00029 -0.00029 -0.00022 -0.00192 -0.00295 -0.00300 -0.00156 -0.00259 -0.00264 -0.00167 -0.00270 -0.00275 0.00059 0.00058 0.00033 0.00062 0.00061 0.00036 0.00062 0.00061 0.00036 0.00249 0.00341 0.00340 0.00269 0.00361 0.00360 -0.00033 -0.00038 -0.00010 -0.00032 -0.00037 -0.00009 -0.00048 -0.00052 -0.00025 2.79202 1.87325 2.37199 2.98305 2.95155 2.93233 2.10015 2.97488 2.95668 2.93938 2.93702 2.92685 2.10271 2.95044 2.95293 2.10370 2.93045 2.93984 2.10421 2.96595 2.92124 2.91381 2.91831 2.09071 2.09283 2.91762 2.09262 2.09560 2.09101 2.09638 2.09355 2.09524 2.91846 2.09949 2.09081 2.92576 2.08454 2.08974 2.91028 2.09922 2.09062 2.09175 2.08866 2.08519 2.90497 2.89569 2.09138 2.08963 2.09568 2.08632 2.10714 2.08724 2.08767 2.08991 1.89740 1.96064 1.98331 1.86877 1.90727 1.87340 1.86430 1.91334 1.95274 1.94113 1.88570 1.90916 1.86010 1.97112 1.95667 1.86859 1.93684 1.85135 1.87194 1.99670 2.03537 1.86508 1.81959 1.87346 1.86445 1.95120 1.96442 1.85681 1.93884 1.88185 1.86474 1.92086 1.80150 2.00349 1.84845 1.93683 1.94238 1.95095 1.92891 1.91685 1.89130 1.91301 1.86045 1.95469 1.91225 1.90972 1.91163 1.91830 1.85456 1.96118 1.89065 1.92150 1.93423 1.89590 1.85767 1.95354 1.91255 1.90988 1.90981 1.91922 1.85630 2.00679 1.87426 1.92097 1.89392 1.91549 1.84480 1.81766 1.95651 1.93498 1.95672 1.92705 1.87200 1.95885 1.89530 1.94606 1.91899 1.87837 1.86397 1.92276 1.93784 1.97226 1.87236 1.87678 1.87790 2.18439 2.18839 1.91037 1.92536 1.94531 1.92554 1.89265 1.90991 1.86365 1.83776 1.94017 2.01112 1.87163 1.93936 1.86038 1.95041 1.86117 1.91269 1.93418 1.89922 1.90561 1.94990 1.91722 1.93846 1.89290 1.88218 1.88115 -0.99909 -3.11512 1.10758 0.93619 3.02781 -1.17737 3.11280 -1.07876 0.99925 -1.11623 0.97540 3.05340 -3.13209 -0.92849 1.11982 0.93317 3.13677 -1.09811 -1.08243 1.12117 -3.11370 3.07235 0.96428 -1.08353 -1.00581 -3.11388 1.12149 1.01560 -1.09247 -3.14028 -0.96089 1.23558 -3.01101 -3.09305 -0.89658 1.14001 1.17186 -2.91486 -0.87826 -1.18209 2.99167 0.99159 0.92567 -1.18375 3.09935 2.97581 0.86639 -1.13369 2.99224 -1.21928 0.89260 0.87624 2.94790 -1.22340 -1.15832 0.91334 3.02523 -0.88689 1.24228 -2.95778 -3.10105 -0.97188 1.11125 1.15459 -2.99942 -0.91630 0.92332 -1.20155 3.05488 -3.13778 1.02054 -1.00622 -1.12299 3.03534 1.00858 0.84959 2.81612 -1.35021 -1.39364 0.57290 2.68976 2.91573 -1.40092 0.71594 -2.87007 1.29395 -0.79750 -0.65060 -2.76977 1.42196 1.32965 -0.78951 -2.88097 0.98135 -1.14065 3.11342 -1.22909 2.93209 0.90298 3.01637 0.89437 -1.13475 0.96483 3.09000 -1.14413 -3.11521 -0.99004 1.05901 -1.06703 1.05814 3.10719 -0.91306 -3.05577 1.20262 -2.84910 1.29137 -0.73342 1.32393 -0.81878 -2.84357 2.85917 -0.29044 -1.40511 1.72846 0.70145 -2.44817 1.26112 -2.92063 -0.84121 -0.93039 1.17104 -3.03272 -2.98416 -0.88273 1.19669 1.02363 -3.14158 -1.10665 -3.12974 -1.01177 1.02317 -1.10588 1.01209 3.04703 -0.95156 1.17201 -3.07829 1.17365 -2.98596 -0.95307 -3.07821 -0.95464 1.07825 -0.98203 1.12156 -3.09429 1.11660 -3.06299 -0.99566 3.12461 -1.05499 1.01234 0.46393 -1.55724 2.60724 2.58295 0.56179 -1.55692 -1.61405 2.64797 0.52927 -3.05895 -0.98579 1.10973 1.11264 -3.09738 -1.00186 -0.91141 1.16176 -3.02590 3.02573 -1.18972 0.83704 -0.10782 1.95992 -2.29651 3.09772 0.97139 -1.12032 0.96284 -1.16349 3.02798 -1.06390 3.09295 1.00124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000019 0.007127 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.295864e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 21 21 21 20 51 17 4 5 9 22 7 13 16 6 10 23 8 14 24 12 15 25 11 17 21 11 26 27 12 28 29 30 31 32 33 18 34 35 19 36 37 20 38 39 40 41 42 19 20 43 44 45 46 47 48 49 50 1.4777 0.9912 1.2551 1.5784 1.5619 1.5517 1.1113 1.5742 1.5646 1.5555 1.5541 1.5488 1.1127 1.5613 1.5627 1.1132 1.5506 1.5558 1.1135 1.5698 1.5457 1.5418 1.5442 1.1063 1.1075 1.5439 1.1073 1.1089 1.1064 1.1093 1.1078 1.1087 1.5443 1.111 1.1064 1.548 1.1031 1.1058 1.54 1.1108 1.1062 1.1069 1.1053 1.1034 1.537 1.5323 1.1067 1.1058 1.1091 1.104 1.1149 1.1044 1.1047 1.1059 -DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 20 4 4 4 5 5 9 3 3 3 7 7 13 3 3 3 6 6 10 5 5 5 8 8 14 4 4 4 12 12 15 6 6 6 11 11 17 3 3 3 11 11 26 5 5 5 12 12 28 8 8 8 9 9 30 7 7 7 10 10 32 4 4 4 18 18 34 6 6 6 19 19 36 7 7 7 20 20 38 4 4 4 40 40 41 2 2 8 13 13 13 20 20 43 14 14 14 17 17 45 1 1 1 15 15 18 8 8 8 48 48 49 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 51 5 9 22 9 22 22 7 13 16 13 16 16 6 10 23 10 23 23 8 14 24 14 24 24 12 15 25 15 25 25 11 17 21 17 21 21 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 18 34 35 34 35 35 19 36 37 36 37 37 20 38 39 38 39 39 40 41 42 41 42 42 8 19 19 20 43 44 43 44 44 17 45 46 45 46 46 15 18 47 18 47 47 48 49 50 49 50 50 108.7156 112.3411 113.6263 107.0805 109.2741 107.342 106.8138 109.629 111.8706 111.2173 108.0457 109.4003 106.5716 112.9419 112.1039 107.0635 110.9795 106.0751 107.2445 114.4089 116.6108 106.8541 104.249 107.3569 106.8256 111.7794 112.5477 106.4044 111.0901 107.8277 106.8396 110.0548 103.2365 114.7804 105.8681 110.9795 111.316 111.7684 110.5198 109.8284 108.3666 109.6184 106.5933 111.9874 109.568 109.4188 109.5322 109.9129 106.2567 112.3733 108.316 110.0752 110.8341 108.6342 106.4409 111.9264 109.5782 109.4372 109.4244 109.9617 106.3564 114.9746 107.3901 110.0604 108.52 109.7505 105.6979 104.1251 112.0872 110.881 112.1238 110.428 107.2479 112.2143 108.596 111.505 109.9652 107.6307 106.7873 110.1779 111.0237 113.0114 107.2774 107.5228 107.5904 125.1568 125.3874 109.4541 110.3204 111.4568 110.3307 108.4386 109.4269 106.7741 105.2981 111.1329 115.2517 107.1981 111.1531 106.5949 111.749 106.6421 109.5714 110.8129 108.8289 109.1926 111.7248 109.8657 111.0639 108.4535 107.838 107.7663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51 51 51 5 5 5 9 9 9 22 22 22 4 4 4 9 9 9 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 13 13 13 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 7 7 7 13 13 13 3 3 3 10 10 10 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 14 14 14 24 24 24 5 5 5 8 8 8 24 24 24 4 4 4 15 15 15 25 25 25 4 4 4 12 12 12 25 25 25 6 6 6 17 17 17 21 21 21 6 6 11 11 21 21 6 6 6 11 11 11 17 17 17 3 3 3 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 2 2 2 8 8 8 13 13 13 43 43 43 44 44 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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37 10 32 33 10 32 33 10 32 33 20 38 39 20 38 39 20 38 39 9 30 31 9 30 31 9 30 31 2 19 2 19 2 19 48 49 50 48 49 50 48 49 50 8 30 31 8 30 31 8 30 31 7 32 33 7 32 33 7 32 33 20 43 44 20 43 44 20 43 44 17 45 46 17 45 46 17 45 46 1 18 47 1 18 47 1 18 47 14 45 46 14 45 46 1 15 47 1 15 47 1 15 -57.3588 -178.5919 63.3461 53.6361 173.4746 -67.4793 178.3374 -61.8241 57.2219 -63.9714 55.8671 174.9132 -179.4538 -53.1876 64.1582 53.4804 179.7465 -62.9077 -62.0017 64.2644 -178.3897 176.0118 55.2322 -62.0967 -57.6537 -178.4334 64.2377 58.1662 -62.6134 -179.9423 -55.0679 70.7674 -172.5395 -177.2191 -51.3838 65.3094 67.1381 -167.0267 -50.3335 -67.739 171.3933 56.7983 53.024 -67.8438 177.5612 170.504 49.6363 -64.9588 171.4714 -69.8285 51.1679 50.222 168.9221 -70.0815 -66.3581 52.3419 173.3384 -50.8013 71.1823 -169.473 -177.6659 -55.6822 63.6625 66.1719 -171.8445 -52.4998 52.9061 -68.8419 175.0334 -179.7698 58.4823 -57.6425 -64.3314 173.9206 57.7959 48.6446 161.2812 -77.3937 -79.8726 32.764 154.0891 167.0316 -80.3318 40.9933 -164.4663 74.1191 -45.7017 -37.3017 -158.7163 81.4629 76.1736 -45.2409 -165.0618 56.2592 -65.3186 178.4204 -70.3724 168.0498 51.7887 172.8721 51.2943 -64.9668 55.3125 177.085 -65.5215 -178.4801 -56.7076 60.6859 -61.1208 60.6517 178.0452 -52.3019 -175.081 68.9177 -163.2288 73.9921 -42.0092 75.8579 -46.9212 -162.9225 163.9374 -16.5108 -80.3984 99.1534 40.2967 -140.1515 72.134 -167.4508 -48.3182 -53.4245 66.9907 -173.8767 -171.0678 -50.6526 68.48 58.6641 -179.9864 -63.3773 -179.311 -57.9616 58.6475 -63.3481 58.0014 174.6105 -54.5538 67.1124 -176.4145 67.2147 -171.1191 -54.646 -176.3983 -54.7321 61.741 -56.2567 64.2703 -177.2843 63.9908 -175.4822 -57.0368 179.0435 -60.4295 58.0159 26.6911 -89.054 149.5561 148.0814 32.3363 -89.0537 -92.3826 151.8723 30.4824 -175.2991 -56.5149 63.5643 63.7137 -177.502 -57.4228 -52.2554 66.5288 -173.392 173.2189 -68.3609 47.7642 -6.3316 112.0886 -131.7863 177.5055 55.6781 -64.1838 55.1853 -66.6421 173.496 -60.9293 177.2432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:16,21,12,10,14,19,18,9,13,11,15,7,20,5,6,3,17,4,8,1,2/CRV:17.3,21.1/rA:51OO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s3;s5;s8s9;s7s10;s4;s6;s7;s4;s2s8;s13;s14s17;s1s15s18;s8;s3;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5593838 0.1975159 0.1916482 -9.90573 -9.89675 -9.89543 -9.89409 -9.89357 -9.89340 -9.89229 -9.88978 -9.88553 -9.88548 -9.88435 -9.88421 -9.88362 -9.88198 -9.87873 -9.87612 -0.96139 -0.94032 -0.79565 -0.77289 -0.72676 -0.72167 -0.69832 -0.68242 -0.67008 -0.64515 -0.61373 -0.60615 -0.58815 -0.57336 -0.55351 -0.54892 -0.52523 -0.50957 -0.48697 -0.46836 -0.45839 -0.45610 -0.44091 -0.42469 -0.42147 -0.40958 -0.40540 -0.39729 -0.39389 -0.38411 -0.38145 -0.37268 -0.36736 -0.36002 -0.35482 -0.34939 -0.34237 -0.33836 -0.33551 -0.32807 -0.32419 -0.32209 -0.31010 -0.30836 -0.30589 -0.29803 -0.29726 -0.29440 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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 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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 1 3.2876 0.9294 3.1080 4.6186 -146.1378 -128.9189 -130.2145 1.0839 -2.4132 -6.8643 -11.0474 6.1715 4.8759 1.0839 -2.4132 -6.8643 151.9027 -15.4150 -4.2994 -16.5703 4.7347 77.6450 -11.0186 4.2893 11.7697 -15.8431 -6202.8142 -1514.5971 -1306.4112 -116.6882 -121.1694 11.5991 -22.2205 2.7876 -3.2279 -1154.3107 -1232.5372 -487.0165 -124.9852 67.7068 27.3042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:16,21,12,10,14,19,18,9,13,11,15,7,20,5,6,3,17,4,8,1,2/CRV:17.3,21.1/rA:51OO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s3;s5;s8s9;s7s10;s4;s6;s7;s4;s2s8;s13;s14s17;s1s15s18;s8;s3;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5497930 0.1936911 0.1877182 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= 263 264 265 265 265 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 17391 NPrTT= 86436 LenC2= 15982 LenP2D= 51351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.56D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 264 264 265 265 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -890.733146103710 -890.927928363909 -0.194782260200 -891.195054049010 -0.267125685101 -891.179119666078 0.015934382932 -891.259836318443 -0.080716652364 -891.263277178467 -0.003440860024 -891.263374143757 -0.000096965290 -891.263390607733 -0.000016463976 -891.264212076749 -0.000821469016 -891.264213701990 -0.000001625242 -891.264213148663 0.000000553327 -891.264214290364 -0.000001141701 -891.264214330003 -0.000000039639 -891.264214332434 -0.000000002431 -891.264214332620 -0.000000000186 -891.264214332600 0.000000000020 -891.264214332678 -0.000000000078 -891.264214333 17 8.877573037759e+02 -5.875681758908e+03 2.195711091568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441117. IVT= 240592 IEndB= 240592 NGot= 939524096 MDV= 270034100 LenX= 270034100 LenY= 269960759 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29343027e+00 3.65639863e-01 1.22278626e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 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 -0.000676846 -0.024712920 -0.025442771 -0.040752319 0.007532940 -0.027264503 0.002049699 0.005786564 0.001466953 0.000077005 0.005763250 -0.000359638 0.000201211 -0.002188640 0.000710746 0.016202035 0.001246882 -0.004563356 -0.002124981 -0.005157565 0.002336091 -0.004227216 0.001622433 0.015630523 0.002858252 -0.000763064 0.002304763 -0.001161085 -0.000280108 -0.000008850 0.003017398 -0.002040860 -0.006548820 0.000780876 0.003812888 0.001395254 -0.001474823 -0.001781376 0.003756047 0.006282759 -0.009268158 0.010866618 -0.002568406 0.008671720 0.001910390 -0.000806741 -0.002756826 0.000389415 0.008001094 -0.001193187 0.005617575 0.002944157 -0.004969567 -0.006252994 0.014065118 -0.001091445 -0.002496438 -0.010614850 0.011437578 0.005255553 -0.004051305 0.003873611 -0.003445176 0.002262148 -0.008640487 -0.002834603 -0.000271326 0.009383312 0.001728450 -0.004149654 0.003257301 0.004915151 0.006276534 0.006303564 -0.001322536 0.005034931 0.001123829 -0.006397144 0.000359414 0.007443657 0.002801696 -0.000909688 -0.007538549 -0.002666405 -0.005106432 -0.000217127 0.006174914 -0.006061241 0.002164317 -0.002155904 0.001682730 -0.007322003 -0.001787980 -0.000429434 0.007573250 0.002320282 0.005232562 -0.003796478 0.004441925 0.004595997 0.005431916 0.003734626 -0.005258332 0.003741575 -0.004295777 0.004806368 -0.002543418 0.004556799 0.005001953 -0.001318998 -0.004008634 0.005189557 -0.001040423 0.007753580 -0.005079839 -0.003019145 -0.004526084 0.006640567 0.000948919 0.001239745 -0.002763458 0.002632636 -0.005307645 -0.004898920 0.001138616 0.005655598 -0.005068266 -0.005934795 0.001701071 0.004707389 -0.000154060 -0.004917484 -0.006336587 -0.003546493 0.004515677 -0.007935958 -0.006251079 -0.001937181 0.007314864 0.012441046 0.003166188 0.005172319 0.004356440 0.001484322 -0.003258214 0.001349402 -0.004903283 -0.002888165 -0.000741833 0.005540036 0.008117146 -0.010769043 0.010073214 0.040752319 0.007114075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.279022844781 -891.279041854314 -0.000019009533 -891.279041448554 0.000000405760 -891.279042000975 -0.000000552421 -891.279042058756 -0.000000057782 -891.279042061704 -0.000000002947 -891.279042062207 -0.000000000503 -891.279042062150 0.000000000057 -891.279042062 8 8.865585485458e+02 -5.838786093225e+03 2.177993115367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441117. IVT= 240592 IEndB= 240592 NGot= 939524096 MDV= 270034100 LenX= 270034100 LenY= 269960759 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.752824 -18.750970 -9.978412 -9.944656 -9.912555 -9.910453 -9.903353 -9.902687 -9.901937 -9.899195 -9.898520 -9.898083 -9.897555 -9.891722 -9.891515 -9.891108 -9.890481 -9.890389 -9.887091 -9.881758 -9.881467 -0.946332 -0.919173 -0.788584 -0.767690 -0.721400 -0.715817 -0.694099 -0.680271 -0.665054 -0.641286 -0.611306 -0.604779 -0.587828 -0.570983 -0.550877 -0.545623 -0.521192 -0.507777 -0.484968 -0.465393 -0.453428 -0.448549 -0.433274 -0.421180 -0.417979 -0.408610 -0.402067 -0.394862 -0.390584 -0.383193 -0.378146 -0.368996 -0.362699 -0.357252 -0.352182 -0.347517 -0.340248 -0.336083 -0.334568 -0.329024 -0.322478 -0.320709 -0.310867 -0.308012 -0.306046 -0.298849 -0.298554 -0.293474 -0.290525 -0.288549 -0.279295 -0.273313 -0.269839 -0.261013 -0.253242 -0.245889 -0.236273 -0.212641 -0.189828 -0.059278 0.043299 0.058433 0.066160 0.069704 0.078272 0.086285 0.092406 0.094887 0.106631 0.111001 0.115702 0.116873 0.118921 0.125085 0.127413 0.131449 0.135190 0.140683 0.141015 0.144916 0.146335 0.152970 0.156047 0.160903 0.162579 0.165972 0.172698 0.173079 0.178593 0.182115 0.183817 0.188082 0.191490 0.194639 0.197846 0.203872 0.204497 0.209556 0.211795 0.219138 0.222026 0.227770 0.228999 0.233415 0.243310 0.244310 0.251386 0.256716 0.261140 0.264176 0.272760 0.278741 0.290336 0.290511 0.296977 0.306615 0.311225 0.315262 0.324970 0.331454 0.339648 0.342439 0.349626 0.354625 0.360256 0.366924 0.371802 0.378320 0.379663 0.390032 0.397402 0.405871 0.409931 0.418835 0.429415 0.432739 0.439904 0.445804 0.453639 0.458991 0.464459 0.471300 0.486666 0.489085 0.496059 0.501157 0.509430 0.518153 0.518360 0.524759 0.533375 0.547574 0.551311 0.557897 0.568407 0.582011 0.590166 0.604783 0.622326 0.630017 0.638256 0.663899 0.674551 0.688853 0.701960 0.725301 0.761657 0.782762 0.803348 0.810469 0.813580 0.841201 0.855424 0.869513 0.873009 0.885690 0.899782 0.912750 0.915025 0.924077 0.930801 0.947327 0.954124 0.960352 0.965953 0.992861 1.003792 1.008140 1.019328 1.030133 1.042096 1.053535 1.076906 1.084086 1.089574 1.093827 1.101640 1.105543 1.121451 1.131604 1.147495 1.151166 1.163517 1.167746 1.172616 1.189473 1.191898 1.199753 1.209915 1.226503 1.260062 1.262728 1.277686 1.294861 1.316809 1.333577 1.356825 1.375941 1.433335 1.447473 1.460351 1.481993 1.487977 1.519032 1.587683 1.621247 1.749315 1.769245 22.420935 22.481417 22.545916 22.578089 22.599521 22.604910 22.624490 22.634068 22.660194 22.674724 22.680365 22.685197 22.696281 22.705781 22.711285 22.720798 22.744852 22.755806 22.768366 41.541209 41.573901 29.118211 29.116565 15.955204 15.960288 15.957082 15.959681 15.957231 15.955618 15.958155 15.957360 15.957236 15.956958 15.957455 15.955955 15.957195 15.956521 15.956873 15.956878 15.956457 15.956015 15.955654 2.648910 2.520005 1.294632 1.340727 1.417657 1.338797 1.409299 1.460991 1.413006 1.454414 1.438863 1.486001 1.470813 1.388757 1.279998 1.342586 1.371147 1.366379 1.339042 1.078404 1.361065 1.467120 1.028933 1.030749 1.022429 1.311958 1.044298 1.136271 1.111416 1.402735 1.148073 1.144953 1.124139 1.177289 1.152196 1.349363 1.203750 1.373418 1.260757 1.345787 1.273043 1.293277 1.335759 1.261367 1.241093 1.282018 1.360914 1.391305 1.277803 1.479415 1.429651 1.458373 1.541892 1.459213 1.367568 1.486217 1.461424 2.180766 2.222458 2.019229 1.432791 1.043236 1.031605 1.211034 1.157217 1.077044 1.097351 1.137281 1.048522 1.081754 1.214786 1.335806 1.157744 1.188818 1.281072 1.212819 1.235543 1.298277 1.399052 1.317029 1.263697 1.212329 1.212563 1.139230 1.326629 1.472467 1.276379 1.150950 1.225589 1.516227 1.286525 1.228071 1.201308 1.327480 1.452184 1.380199 1.510801 1.443563 1.324262 1.390256 1.372940 1.340105 1.376531 1.359869 1.620295 1.465227 1.390374 1.591169 1.454806 1.457061 1.600285 1.539569 1.489430 1.514144 1.451641 1.712047 1.645716 1.722705 1.744315 1.883809 1.631879 1.656272 1.893630 1.848220 1.748744 1.948486 1.959646 2.048723 2.001414 2.204717 2.234689 2.431201 1.811478 2.143701 1.827007 2.359981 2.389206 2.386477 1.953105 1.971310 2.460144 2.176207 2.310101 2.040572 2.345465 2.072190 2.180350 2.099737 2.100211 2.602601 2.400779 2.252223 2.184268 2.242714 1.978448 2.129896 2.145938 1.953372 1.941369 1.914258 2.090292 2.227333 1.920107 2.166725 2.210258 1.985482 2.219463 2.161492 2.136456 2.476465 2.508491 2.378130 2.591067 2.773287 2.746034 2.816667 2.450877 2.894991 2.777606 2.646837 2.765162 2.803511 2.901678 3.005285 2.937372 2.971965 2.856035 3.048238 3.028217 2.985030 2.902017 2.922803 2.795192 2.711003 2.960688 2.786546 2.942342 2.801817 2.699197 2.735791 2.762346 2.702779 2.688401 2.737954 2.715540 2.729777 2.766689 2.804008 2.804159 2.819520 2.868628 2.714095 2.778769 2.858343 3.009173 2.821758 2.881095 2.807775 3.100725 3.130813 3.052068 3.008867 3.136344 3.135924 3.249264 3.309166 5.153684 4.845269 57.420944 57.417713 57.415927 57.405480 57.412145 57.409138 57.405246 57.409681 57.398518 57.378053 57.400329 57.377920 57.390462 57.381902 57.389243 57.390496 57.402011 57.398394 57.398117 105.846610 105.841388 8.865585485458D+02 PT5042.100S 2017-04-17T03:29:19.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13228 0.85949 0.94180 0.90844 1.27239 1.02662 1.17010 0.44713 0.27284 0.38911 1.13247 0.85918 0.97535 0.83755 1.07204 1.31299 1.01124 0.24313 0.41867 0.30026 1.17430 0.81393 0.71513 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51 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13237 0.85942 0.94586 0.92496 1.27286 1.00885 1.14968 0.46195 0.28756 0.40003 1.13253 0.85913 0.97818 0.85297 1.05891 1.31655 0.99460 0.25240 0.42870 0.31382 1.17433 0.81394 0.71455 0.63659 0.85634 0.89430 0.86171 0.00322 0.13016 0.03447 1.17439 0.81389 0.71620 0.56327 0.85082 0.85089 0.85571 -0.02926 -0.10134 -0.06864 1.17431 0.81395 0.71652 0.61284 0.85794 0.89513 0.86421 -0.02369 0.13102 0.03578 1.17435 0.81394 0.71414 0.66743 0.87590 0.84569 0.88615 0.09174 0.02359 0.08394 1.17435 0.81401 0.71710 0.62382 0.88375 0.85997 0.86183 0.06557 0.04857 0.01570 1.17434 0.81385 0.71901 0.56146 0.86359 0.86917 0.85443 -0.04858 -0.03075 -0.05217 1.17426 0.81410 0.71822 0.66631 0.86672 0.89662 0.90222 0.10996 0.17595 0.19030 1.17427 0.81415 0.71875 0.66038 0.87110 0.90025 0.89278 0.10577 0.18618 0.18286 1.17430 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0.51309 0.26065 0.51527 0.27284 0.51598 0.27073 0.51432 0.29126 0.51342 0.28630 0.51629 0.27854 0.51617 0.24964 0.51561 0.26402 0.51430 0.30390 0.51435 0.25137 0.51125 0.27552 0.51259 0.26352 0.51452 0.26433 0.51306 0.26820 0.51296 0.27130 0.50516 0.25324 0.50790 0.24333 0.51713 0.30375 0.51237 0.27171 0.50741 0.24637 0.51091 0.27392 0.49113 0.18088 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 O O 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 -0.443523 -0.187783 -0.119593 0.374078 -0.078015 -0.176872 -0.064662 0.275670 -0.514656 -0.506484 -0.497974 -0.488759 -0.508005 -0.534031 -0.529629 -0.823675 0.064555 -0.441786 -0.514682 -0.059396 -0.790742 0.206273 0.218511 0.209686 0.185049 0.211791 0.217825 0.225427 0.201940 0.226262 0.211887 0.213289 0.194419 0.200276 0.205169 0.234185 0.220370 0.181800 0.234275 0.213229 0.223891 0.221143 0.218745 0.215737 0.241598 0.248775 0.179115 0.215918 0.246216 0.215169 0.327992 0.00000 1.31258807e+00 2.98775288e-01 1.24698553e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3363 0.7594 3.1695 4.6640 -148.7534 -128.3079 -131.0540 1.8086 -1.6676 -6.7062 -12.7150 7.7305 4.9845 1.8086 -1.6676 -6.7062 156.6918 -19.9737 -3.5657 -14.7180 1.2877 78.4459 -12.2733 4.5220 11.6575 -16.8388 -6430.7947 -1534.6822 -1330.5301 -86.5999 -113.8031 12.3246 -31.8492 2.4638 -14.7968 -1161.7399 -1262.8918 -497.9106 -126.2438 65.3840 35.4117 0 -891.2790421 7.796E-9 4.32E-5 -9.4532631,5.7474341,3.705829,1.3446601,-1.2398377,-4.9859155 C01 [X(C19H30O2)] 1.3125881 0.2987753 1.2469855 @ -0.000060152 0.000128593 -0.000076388 -0.000122436 0.000021126 -0.000061864 -0.000065556 0.000018374 -0.000006328 0.000035820 0.000061349 -0.000015143 0.000021566 0.000016099 -0.000014038 0.000072591 -0.000095079 -0.000052493 -0.000026703 -0.000088039 -0.000006342 0.000172774 0.000005261 -0.000130963 0.000037388 -0.000005702 0.000014335 -0.000023218 -0.000002742 0.000010106 -0.000095120 -0.000010770 0.000110844 -0.000000371 0.000004980 0.000056396 0.000003477 -0.000014430 0.000012528 0.000035426 0.000052069 0.000075792 0.000001370 0.000055780 0.000059708 -0.000020251 -0.000004714 0.000004755 0.000003099 0.000022135 0.000036007 0.000023504 -0.000024595 -0.000073966 -0.000006353 -0.000035607 0.000110251 0.000016353 -0.000156610 0.000007629 -0.000113036 0.000066083 0.000002156 0.000014297 -0.000018286 0.000001942 -0.000008807 0.000033685 -0.000008039 -0.000042984 0.000011167 0.000012080 0.000016163 0.000040577 -0.000005153 0.000013491 0.000001935 -0.000017479 -0.000010042 0.000013431 0.000009584 -0.000002674 -0.000013356 -0.000010904 -0.000017320 0.000003453 0.000009166 -0.000005690 0.000010733 -0.000036541 0.000031727 -0.000010282 -0.000014923 -0.000010268 0.000008169 0.000006033 0.000016467 -0.000021991 0.000011071 0.000030190 0.000011301 0.000019238 -0.000001126 0.000005681 -0.000010248 -0.000030326 -0.000000397 -0.000009846 0.000014740 -0.000001589 -0.000038812 0.000029577 0.000009367 0.000016653 -0.000029039 -0.000007615 -0.000023358 0.000026970 -0.000007868 0.000004813 0.000002295 0.000004245 -0.000002581 -0.000023091 -0.000014462 0.000012682 -0.000022904 -0.000014933 0.000018745 0.000016253 0.000017087 0.000008129 -0.000007452 -0.000062000 -0.000047643 -0.000015235 -0.000024795 -0.000050142 0.000047268 0.000060572 0.000023852 0.000037531 0.000014853 -0.000003939 0.000013866 -0.000021975 -0.000018865 0.000007971 -0.000014166 -0.000001980 0.000017984 -0.000026103 0.000083484 260.20209999999986 AuxInfo=1/0/N:16,21,12,10,14,19,18,9,13,11,15,7,20,5,6,3,17,4,8,1,2/CRV:17.3,21.1/rA:51OO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s3;s5;s8s9;s7s10;s4;s6;s7;s4;s2s8;s13;s14s17;s1s15s18;s8;s3;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000011303 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:16,21,12,10,14,19,18,9,13,11,15,7,20,5,6,3,17,4,8,1,2/CRV:17.3,21.1/rA:51OO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s3;s5;s8s9;s7s10;s4;s6;s7;s4;s2s8;s13;s14s17;s1s15s18;s8;s3;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11481.inp" -scrdir="/scratch/" chk=000011303-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 000011303 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000382 0.000079 0.019997 0.006694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.539384e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1882.9554004622 270 624 270 80 80 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 51 51 51 1.00e+00 60 F C19H30O2 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 0 260.20209999999986 AuxInfo=1/0/N:16,21,12,10,14,19,18,9,13,11,15,7,20,5,6,3,17,4,8,1,2/CRV:17.3,21.1/rA:51OO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s3;s5;s8s9;s7s10;s4;s6;s7;s4;s2s8;s13;s14s17;s1s15s18;s8;s3;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5497931 0.1936911 0.1877182 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= 17391 NPrTT= 86436 LenC2= 15982 LenP2D= 51351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.56D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 264 264 264 265 265 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -890.777569812162 -890.959367225176 -0.181797413014 -891.186761659432 -0.227394434256 -890.268992792195 0.917768867237 -891.166682124157 -0.897689331962 -891.278135144780 -0.111453020623 -891.278320704451 -0.000185559671 -891.278514787128 -0.000194082676 -891.278522822346 -0.000008035218 -891.279020257770 -0.000497435424 -891.279021674857 -0.000001417086 -891.279021154872 0.000000519984 -891.279022024303 -0.000000869431 -891.279022064693 -0.000000040390 -891.279022067831 -0.000000003138 -891.279022067998 -0.000000000168 -891.279022068031 -0.000000000033 -891.279022068001 0.000000000030 -891.279022068 18 8.865586323475e+02 -5.838786168453e+03 2.177993113575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441573. IVT= 241048 IEndB= 241048 NGot= 939524096 MDV= 270033644 LenX= 270033644 LenY= 269960303 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679215215. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 1.98D+02 2.93D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 4.35D+01 1.68D+00. 153 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 5.49D-02 1.26D-02. 153 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 2.64D-05 3.20D-04. 67 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.41D-09 2.42D-06. 4 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 7.05D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 683 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.262 0.130 185.213 4.703 -5.158 178.746 334.916 -1.177 317.970 14.117 -4.649 311.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7103.600S 2017-04-17T03:59:15.000+02:00 -18.75282 -18.75097 -9.97841 -9.94465 -9.91256 -9.91045 -9.90336 -9.90269 -9.90193 -9.89920 -9.89852 -9.89808 -9.89756 -9.89172 -9.89151 -9.89111 -9.89048 -9.89039 -9.88709 -9.88176 -9.88147 -0.94633 -0.91917 -0.78858 -0.76769 -0.72140 -0.71582 -0.69410 -0.68027 -0.66505 -0.64129 -0.61131 -0.60478 -0.58783 -0.57098 -0.55088 -0.54562 -0.52119 -0.50778 -0.48497 -0.46540 -0.45343 -0.44855 -0.43327 -0.42118 -0.41798 -0.40861 -0.40207 -0.39486 -0.39058 -0.38319 -0.37814 -0.36899 -0.36270 -0.35725 -0.35218 -0.34752 -0.34025 -0.33608 -0.33457 -0.32902 -0.32248 -0.32071 -0.31087 -0.30801 -0.30605 -0.29885 -0.29855 -0.29348 -0.29053 -0.28855 -0.27929 -0.27331 -0.26984 -0.26101 -0.25324 -0.24589 -0.23627 -0.21264 -0.18983 -0.05928 0.04330 0.05843 0.06616 0.06970 0.07828 0.08629 0.09240 0.09489 0.10663 0.11100 0.11570 0.11687 0.11892 0.12508 0.12741 0.13144 0.13519 0.14068 0.14101 0.14491 0.14633 0.15297 0.15605 0.16090 0.16258 0.16597 0.17270 0.17308 0.17859 0.18211 0.18381 0.18808 0.19149 0.19464 0.19785 0.20387 0.20450 0.20956 0.21179 0.21914 0.22202 0.22777 0.22899 0.23341 0.24331 0.24431 0.25138 0.25672 0.26114 0.26418 0.27276 0.27874 0.29034 0.29051 0.29698 0.30661 0.31122 0.31526 0.32497 0.33145 0.33965 0.34244 0.34963 0.35463 0.36026 0.36693 0.37181 0.37832 0.37967 0.39003 0.39740 0.40587 0.40993 0.41884 0.42941 0.43274 0.43990 0.44580 0.45364 0.45899 0.46446 0.47130 0.48666 0.48908 0.49606 0.50115 0.50943 0.51816 0.51834 0.52476 0.53338 0.54756 0.55131 0.55789 0.56837 0.58202 0.59016 0.60479 0.62231 0.63000 0.63826 0.66391 0.67454 0.68886 0.70197 0.72532 0.76166 0.78276 0.80336 0.81047 0.81359 0.84122 0.85543 0.86951 0.87301 0.88569 0.89979 0.91275 0.91501 0.92410 0.93080 0.94731 0.95412 0.96035 0.96596 0.99286 1.00379 1.00814 1.01933 1.03013 1.04209 1.05354 1.07691 1.08409 1.08958 1.09383 1.10163 1.10554 1.12145 1.13161 1.14749 1.15117 1.16352 1.16775 1.17261 1.18947 1.19190 1.19975 1.20992 1.22651 1.26006 1.26273 1.27768 1.29486 1.31682 1.33358 1.35682 1.37595 1.43334 1.44747 1.46035 1.48199 1.48798 1.51903 1.58768 1.62125 1.74932 1.76925 22.42094 22.48142 22.54592 22.57809 22.59952 22.60491 22.62449 22.63407 22.66020 22.67472 22.68037 22.68520 22.69628 22.70578 22.71129 22.72080 22.74485 22.75580 22.76836 41.54121 41.57390 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 O O 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 -0.443535 -0.187780 -0.119919 0.374489 -0.078471 -0.176704 -0.064755 0.275722 -0.514522 -0.506156 -0.498054 -0.488890 -0.508175 -0.534143 -0.529582 -0.823752 0.064491 -0.441706 -0.514646 -0.059360 -0.790642 0.206354 0.218646 0.209696 0.185042 0.211781 0.217835 0.225387 0.201900 0.226261 0.211889 0.213293 0.194428 0.200296 0.205198 0.234191 0.220396 0.181788 0.234245 0.213237 0.223912 0.221157 0.218724 0.215717 0.241588 0.248772 0.179097 0.215912 0.246200 0.215156 0.327991 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 O O C C C C C C C C C C C C C C C C C C C -0.115544 -0.187780 0.086435 0.374489 0.140175 0.032992 0.120287 0.275722 -0.084906 -0.078869 -0.059904 -0.081170 -0.102681 -0.079555 -0.113549 -0.165446 0.064491 -0.007266 -0.024286 0.119737 -0.113374 0.00000 1.30121850e+00 3.82008163e-01 1.23614457e+00 2.22261784e+02 1.30248779e-01 1.85213050e+02 4.70267288e+00 -5.15807184e+00 1.78746235e+02 -8.5307 -0.5936 -0.0008 -0.0007 -0.0003 17.3073 42.3364 50.4714 73.1093 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.6665 50.3314 73.1005 110.4883 128.2933 152.2147 162.8274 169.5065 197.6473 214.4495 231.2398 240.3687 259.9433 265.2483 277.6441 295.8724 307.2429 311.2141 315.9204 343.3783 361.3186 362.7567 402.3305 428.7869 445.1411 452.5133 465.5166 467.9368 499.3370 523.0175 529.6361 571.3531 582.5723 588.7920 611.8844 648.7336 693.2446 743.5440 785.4473 794.1128 814.3416 818.3391 841.2246 850.0718 869.1958 902.5536 907.5126 910.6742 934.5043 945.9747 952.5471 976.8277 990.6845 997.3299 1007.8930 1011.5598 1017.9386 1025.0164 1031.5331 1035.3334 1049.9578 1070.4072 1077.0467 1080.6093 1097.1085 1100.1530 1111.7213 1116.2586 1121.9917 1144.0499 1154.7874 1165.7736 1173.0896 1180.0656 1203.3361 1207.6214 1218.3011 1233.7602 1238.3537 1250.8552 1255.5231 1257.4141 1265.0191 1271.6178 1281.3416 1283.9614 1293.2887 1302.5272 1313.3146 1320.4850 1325.2212 1328.6012 1330.6742 1335.1407 1343.0951 1345.2800 1351.3196 1352.4466 1354.8271 1364.2557 1386.2370 1393.2105 1400.8726 1426.3817 1459.8518 1465.1572 1465.2731 1466.0642 1472.7468 1473.9639 1477.5858 1478.7043 1480.5159 1485.2382 1488.1092 1493.9549 1649.5800 2919.1387 2929.4726 2932.0553 2943.5726 2957.1163 2960.8331 2962.2245 2967.0756 2971.0101 2976.3526 2977.9874 2980.4934 2984.3308 2987.1151 2994.7162 3004.6379 3014.9708 3025.0705 3031.9383 3034.7613 3036.6329 3043.3301 3055.7856 3061.1607 3061.4277 3070.3322 3074.1478 3081.2223 3082.0752 3552.6948 4.9965 3.8883 4.5570 3.6199 2.5144 2.9495 1.1606 2.1773 2.6532 2.8006 1.2890 2.5276 2.4105 2.9411 2.4084 2.0913 2.6679 2.7097 1.3843 2.7866 2.3277 2.5245 2.9349 3.0510 2.6682 2.4463 3.0463 2.7477 2.7000 2.2000 2.9755 3.2601 3.5111 3.0809 2.9475 4.0434 2.8798 2.1959 2.1097 1.9319 2.0940 2.0040 2.0457 2.3449 2.2503 1.8205 1.7024 2.0752 1.8519 1.8288 1.8720 1.9975 2.9150 1.7859 1.9022 2.2989 2.1265 1.8065 1.7967 1.9134 2.2606 2.0180 1.8891 1.7002 1.8440 1.4186 2.0188 2.4303 1.5283 1.9363 2.0025 1.9389 2.1622 2.0812 1.5276 1.7020 1.8982 2.0006 1.4382 1.4430 1.4036 1.4129 1.4021 1.3697 1.3874 1.2938 1.5001 1.2519 1.3803 1.4154 1.3783 1.4820 1.4180 1.3890 1.4079 1.4849 1.4872 1.4559 1.4761 1.4348 1.2008 1.2211 1.6403 1.0812 1.0783 1.0849 1.0839 1.0794 1.0566 1.0758 1.0880 1.0874 1.0660 1.0589 1.0845 1.0609 11.8212 1.0834 1.0806 1.0815 1.0819 1.0812 1.0648 1.0645 1.0602 1.0622 1.0421 1.0388 1.0589 1.0576 1.0650 1.0627 1.0636 1.1000 1.0952 1.0997 1.0961 1.0978 1.1013 1.1018 1.0976 1.0961 1.0989 1.1017 1.0992 1.0973 1.0659 0.0051 0.0058 0.0143 0.0260 0.0244 0.0403 0.0181 0.0369 0.0611 0.0759 0.0406 0.0860 0.0960 0.1219 0.1094 0.1079 0.1484 0.1546 0.0814 0.1936 0.1790 0.1957 0.2799 0.3305 0.3115 0.2951 0.3889 0.3545 0.3966 0.3546 0.4918 0.6270 0.7021 0.6293 0.6502 1.0026 0.8154 0.7153 0.7668 0.7178 0.8182 0.7907 0.8529 0.9984 1.0017 0.8737 0.8261 1.0140 0.9529 0.9642 1.0008 1.1230 1.6856 1.0466 1.1385 1.3860 1.2982 1.1183 1.1264 1.2084 1.4683 1.3623 1.2911 1.1697 1.3077 1.0116 1.4701 1.7842 1.1336 1.4931 1.5733 1.5525 1.7531 1.7076 1.3033 1.4625 1.6599 1.7942 1.2995 1.3302 1.3036 1.3162 1.3220 1.3049 1.3421 1.2566 1.4783 1.2514 1.4027 1.4541 1.4262 1.5413 1.4794 1.4589 1.4964 1.5833 1.6001 1.5689 1.5963 1.5734 1.3595 1.3965 1.8966 1.2960 1.3540 1.3722 1.3711 1.3669 1.3503 1.3770 1.3995 1.4009 1.3767 1.3763 1.4150 1.3951 18.9522 5.4394 5.4639 5.4780 5.5231 5.5706 5.4999 5.5032 5.4994 5.5242 5.4393 5.4278 5.5424 5.5496 5.5990 5.6153 5.6576 5.8911 5.9048 5.9562 5.9476 5.9641 6.0096 6.0615 6.0600 6.0526 6.1036 6.1341 6.1488 6.1415 7.9268 0.2199 1.4034 4.9883 0.4420 0.5745 1.6761 0.1314 0.3694 1.3325 1.5537 0.7825 0.1250 0.4620 3.5074 8.6013 22.7637 4.1475 6.1910 118.7799 1.5581 1.2694 1.2399 0.1660 0.9696 4.8259 0.7437 4.2021 2.7015 1.1196 1.4043 2.4474 2.8585 9.4874 3.5927 4.8983 1.8262 0.9001 0.4948 1.8392 2.7235 2.6695 14.3186 9.5626 0.2223 2.5865 2.1014 6.2712 2.0442 1.5028 11.2332 2.7794 40.3824 45.9685 6.8020 2.1991 16.6257 4.8596 1.2352 8.1625 16.1339 6.8896 21.3070 10.0666 11.0656 4.7825 10.6861 11.1864 11.0384 3.1052 4.4957 20.9851 1.0214 6.6240 2.1646 3.2366 5.0261 3.3540 12.6882 28.6103 0.4475 1.6564 0.8450 2.4629 3.5065 3.3878 4.7255 1.5706 4.3316 0.3885 1.7439 1.0873 0.6520 4.5705 2.2713 0.3305 15.5912 15.8855 1.3950 0.7234 0.3761 27.1207 21.1254 3.4484 20.1041 2.8139 1.5071 6.9968 22.4327 4.5647 18.8997 6.4535 2.3754 8.5176 6.4407 10.9578 10.9380 186.8624 35.7755 13.9753 43.7153 15.0292 21.6810 50.9514 25.0138 37.5033 28.5475 28.5872 20.0316 70.8199 54.8455 13.9914 23.7394 21.9442 26.1658 19.2187 62.4420 53.1695 44.4935 65.0876 55.8543 53.0221 19.8569 25.2085 34.0999 18.7724 39.2513 2.3701 8 8 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 0.27 0.13 0.00 -0.10 0.13 0.07 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